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87I
87I
Name:(2R,4R)-1-methyl-4-hydroxyl-pyrrolidine-2-carboxylic acid
Formula:C6 H11 N O3
SMILES:CN1C[CH](O)C[CH]1C(O)=O
InChi:InChI=1S/C6H11NO3/c1-7-3-4(8)2-5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5-/m1/s1
Definition date:2023-03-17
Last modified:2024-03-22
Release date:2024-03-27
Identifier:(2~{R},4~{R})-1-methyl-4-oxidanyl-pyrrolidine-2-carboxylic acid
SKU
SKU
Name:3-[[5-(4-chlorophenyl)-2-methoxycarbonyl-thiophen-3-yl]sulfamoyl]benzenesulfonic acid
Formula:C18 H14 Cl N O7 S3
SMILES:COC(=O)c1sc(cc1N[S](=O)(=O)c2cccc(c2)[S](O)(=O)=O)c3ccc(Cl)cc3
InChi:InChI=1S/C18H14ClNO7S3/c1-27-18(21)17-15(10-16(28-17)11-5-7-12(19)8-6-11)20-29(22,23)13-3-2-4-14(9-13)30(24,25)26/h2-10,20H,1H3,(H,24,25,26)
Definition date:2023-04-13
Last modified:2024-03-22
Release date:2024-03-27
Identifier:3-[[5-(4-chlorophenyl)-2-methoxycarbonyl-thiophen-3-yl]sulfamoyl]benzenesulfonic acid
WXH
WXH
Name:(4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
Formula:C19 H17 F3 N4 O S
SMILES:FC(F)(F)CNC(=O)c1cc(cs1)c1cnc2[NH]c(cc2c1)C1=CCCNC1
InChi:InChI=1S/C19H17F3N4OS/c20-19(21,22)10-25-18(27)16-6-14(9-28-16)13-4-12-5-15(26-17(12)24-8-13)11-2-1-3-23-7-11/h2,4-6,8-9,23H,1,3,7,10H2,(H,24,26)(H,25,27)
Definition date:2023-05-22
Last modified:2024-03-22
Release date:2024-03-27
Identifier:(4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
WZ9
WZ9
Name:7-azanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one
Formula:C14 H13 N3 O
SMILES:Nc1cccc2N(Cc3ccccc3)C(=O)Nc12
InChi:InChI=1S/C14H13N3O/c15-11-7-4-8-12-13(11)16-14(18)17(12)9-10-5-2-1-3-6-10/h1-8H,9,15H2,(H,16,18)
Definition date:2023-10-17
Last modified:2024-03-22
Release date:2024-03-27
Identifier:7-azanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one
WZL
WZL
Name:7-bromanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one
Formula:C14 H11 Br N2 O
SMILES:Brc1cccc2N(Cc3ccccc3)C(=O)Nc12
InChi:InChI=1S/C14H11BrN2O/c15-11-7-4-8-12-13(11)16-14(18)17(12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,18)
Definition date:2023-10-17
Last modified:2024-03-22
Release date:2024-03-27
Identifier:7-bromanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one
WZR
WZR
Name:(4~{R})-7-oxidanyl-4-phenyl-3,4-dihydro-1~{H}-quinolin-2-one
Formula:C15 H13 N O2
SMILES:Oc1ccc2[CH](CC(=O)Nc2c1)c3ccccc3
InChi:InChI=1S/C15H13NO2/c17-11-6-7-12-13(10-4-2-1-3-5-10)9-15(18)16-14(12)8-11/h1-8,13,17H,9H2,(H,16,18)/t13-/m1/s1
Definition date:2023-10-17
Last modified:2024-03-22
Release date:2024-03-27
Identifier:(4~{R})-7-oxidanyl-4-phenyl-3,4-dihydro-1~{H}-quinolin-2-one
WZX
WZX
Name:ethyl 2-(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)ethanoate
Formula:C12 H14 N2 O3
SMILES:CCOC(=O)CN1CC(=O)Nc2ccccc12
InChi:InChI=1S/C12H14N2O3/c1-2-17-12(16)8-14-7-11(15)13-9-5-3-4-6-10(9)14/h3-6H,2,7-8H2,1H3,(H,13,15)
Definition date:2023-10-17
Last modified:2024-03-22
Release date:2024-03-27
Identifier:ethyl 2-(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)ethanoate
X0H
X0H
Name:methyl 2-(2-oxidanylidene-1~{H}-quinolin-4-yl)ethanoate
Formula:C12 H11 N O3
SMILES:COC(=O)CC1=CC(=O)Nc2ccccc12
InChi:InChI=1S/C12H11NO3/c1-16-12(15)7-8-6-11(14)13-10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,13,14)
Definition date:2023-10-17
Last modified:2024-03-22
Release date:2024-03-27
Identifier:methyl 2-(2-oxidanylidene-1~{H}-quinolin-4-yl)ethanoate
X0L
X0L
Name:4-[(4-methylphenyl)methyl]-1~{H}-quinoxaline-2,3-dione
Formula:C16 H14 N2 O2
SMILES:Cc1ccc(CN2C(=O)C(=O)Nc3ccccc23)cc1
InChi:InChI=1S/C16H14N2O2/c1-11-6-8-12(9-7-11)10-18-14-5-3-2-4-13(14)17-15(19)16(18)20/h2-9H,10H2,1H3,(H,17,19)
Definition date:2023-10-17
Last modified:2024-03-22
Release date:2024-03-27
Identifier:4-[(4-methylphenyl)methyl]-1~{H}-quinoxaline-2,3-dione
SRF
SRF
Name:(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R})-5,5-bis(fluoranyl)-6-methyl-6-oxidanyl-heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
Formula:C27 H42 F2 O2
SMILES:C[CH](CCC(F)(F)C(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
InChi:InChI=1S/C27H42F2O2/c1-18-8-11-22(30)17-21(18)10-9-20-7-6-15-26(5)23(12-13-24(20)26)19(2)14-16-27(28,29)25(3,4)31/h9-10,19,22-24,30-31H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22+,23-,24+,26-/m1/s1
Definition date:2023-04-13
Last modified:2024-03-22
Release date:2024-03-27
Identifier:(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R})-5,5-bis(fluoranyl)-6-methyl-6-oxidanyl-heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
SV0
SV0
Name:(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},4~{R})-4-fluoranyl-6-methyl-6-oxidanyl-heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
Formula:C27 H43 F O2
SMILES:C[CH](C[CH](F)CC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
InChi:InChI=1S/C27H43FO2/c1-18-8-11-23(29)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-22(28)17-26(3,4)30/h9-10,19,22-25,29-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22-,23+,24-,25+,27-/m1/s1
Definition date:2023-04-13
Last modified:2024-03-22
Release date:2024-03-27
Identifier:(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},4~{R})-4-fluoranyl-6-methyl-6-oxidanyl-heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
SXP
SXP
Name:2-[(2S,3R,4S,5R,6R)-2-[2-[2,5-bis(chloranyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-5-oxidanyl-oxan-3-yl]oxyethanoic acid
Formula:C25 H21 Cl3 F2 N6 O6
SMILES:Cc1nn(c(n1)[CH]2O[CH](CO)[CH](O)[CH]([CH]2OCC(O)=O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc(Cl)ccc5Cl
InChi:InChI=1S/C25H21Cl3F2N6O6/c1-10-31-25(36(33-10)17-6-12(26)2-3-13(17)27)24-23(41-9-19(38)39)21(22(40)18(8-37)42-24)35-7-16(32-34-35)11-4-14(29)20(28)15(30)5-11/h2-7,18,21-24,37,40H,8-9H2,1H3,(H,38,39)/t18-,21+,22+,23-,24-/m1/s1
Definition date:2023-04-14
Last modified:2024-03-22
Release date:2024-03-27
Identifier:2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[2-[2,5-bis(chloranyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-5-oxidanyl-oxan-3-yl]oxyethanoic acid
XFZ
XFZ
Name:Bis-1,3-phenyl guanylhydrazon
Formula:C10 H14 N8
SMILES:NC(N)=NN=Cc1cccc(C=NN=C(N)N)c1
InChi:InChI=1S/C10H14N8/c11-9(12)17-15-5-7-2-1-3-8(4-7)6-16-18-10(13)14/h1-6H,(H4,11,12,17)(H4,13,14,18)/b15-5+,16-6+
Synonyms:2-[(E)-[3-[(E)-[bis(azanyl)methylidenehydrazinylidene]methyl]phenyl]methylideneamino]guanidine
Definition date:2023-11-01
Last modified:2024-03-22
Release date:2024-03-27
Identifier:2-[(~{E})-[3-[(~{E})-[bis(azanyl)methylidenehydrazinylidene]methyl]phenyl]methylideneamino]guanidine
XVC
XVC
Name:6-azido-6-deoxy-alpha-D-glucopyranose
Formula:C6 H11 N3 O5
SMILES:OC1C(O)C(CN=[N+]=[N-])OC(O)C1O
InChi:InChI=1S/C6H11N3O5/c7-9-8-1-2-3(10)4(11)5(12)6(13)14-2/h2-6,10-13H,1H2/t2-,3-,4+,5-,6+/m1/s1
Definition date:2023-11-13
Last modified:2024-03-22
Release date:2024-03-27
Identifier:6-azido-6-deoxy-alpha-D-glucopyranose
XVI
XVI
Name:2-[bis(fluoranyl)methoxy]-4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-~{N}-[(1~{R},2~{S})-2-fluoranylcyclopropyl]-6-methoxy-benzamide
Formula:C23 H21 F3 N4 O3
SMILES:COc1cc(cc(OC(F)F)c1C(=O)N[CH]2C[CH]2F)c3cnn4cc(ccc34)C(C)(C)C#N
InChi:InChI=1S/C23H21F3N4O3/c1-23(2,11-27)13-4-5-17-14(9-28-30(17)10-13)12-6-18(32-3)20(19(7-12)33-22(25)26)21(31)29-16-8-15(16)24/h4-7,9-10,15-16,22H,8H2,1-3H3,(H,29,31)/t15-,16+/m0/s1
Definition date:2023-11-14
Last modified:2024-03-22
Release date:2024-03-27
Identifier:2-[bis(fluoranyl)methoxy]-4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-~{N}-[(1~{R},2~{S})-2-fluoranylcyclopropyl]-6-methoxy-benzamide
XW3
XW3
Name:8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
Formula:C24 H22 Cl F N6 O3
SMILES:CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5ncccc5F
InChi:InChI=1S/C24H22ClFN6O3/c1-28-24-30-9-14-7-17(16-5-4-13(8-18(16)25)21-19(26)3-2-6-29-21)23(33)32(22(14)31-24)10-20-34-11-15(27)12-35-20/h2-9,15,20H,10-12,27H2,1H3,(H,28,30,31)/t15-,20-
Definition date:2023-11-14
Last modified:2024-03-22
Release date:2024-03-27
Identifier:8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
XWA
XWA
Name:1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]urea
Formula:C32 H37 N7 O3
SMILES:COc1ccc(N(C(=O)Nc2c(C)cccc2C)c3cc(Nc4ccc(cc4)N5CCN(C)CC5)ncn3)c(OC)c1
InChi:InChI=1S/C32H37N7O3/c1-22-7-6-8-23(2)31(22)36-32(40)39(27-14-13-26(41-4)19-28(27)42-5)30-20-29(33-21-34-30)35-24-9-11-25(12-10-24)38-17-15-37(3)16-18-38/h6-14,19-21H,15-18H2,1-5H3,(H,36,40)(H,33,34,35)
Definition date:2023-11-14
Last modified:2024-03-22
Release date:2024-03-27
Identifier:1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]urea
Q73
Q73
Name:(3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{S})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoic acid
Formula:C28 H46 N2 O5
SMILES:CC=C[CH]1O[CH](C[CH](O)[CH]1C)[CH](N)C=CC=C(C)C[CH](C)C=C(C)C=C[CH](O)C[CH](N)CC(O)=O
InChi:InChI=1S/C28H46N2O5/c1-6-8-26-21(5)25(32)17-27(35-26)24(30)10-7-9-18(2)13-20(4)14-19(3)11-12-23(31)15-22(29)16-28(33)34/h6-12,14,20-27,31-32H,13,15-17,29-30H2,1-5H3,(H,33,34)/b8-6+,10-7+,12-11+,18-9+,19-14-/t20-,21+,22+,23+,24+,25-,26+,27+/m1/s1
Definition date:2023-03-24
Last modified:2024-03-22
Release date:2024-03-27
Identifier:(3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{S})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoic acid
Q90
Q90
Name:4-[4-chloranyl-2-(2-hydroxy-2-oxoethyloxy)phenyl]-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
Formula:
SMILES:OC(=O)COc1cc(Cl)ccc1c2ccc(C(O)=O)c(N[S](=O)(=O)c3ccc(cc3)c4ccccc4)c2
InChi:InChI=1S/C27H20ClNO7S/c28-20-9-13-22(25(15-20)36-16-26(30)31)19-8-12-23(27(32)33)24(14-19)29-37(34,35)21-10-6-18(7-11-21)17-4-2-1-3-5-17/h1-15,29H,16H2,(H,30,31)(H,32,33)
Definition date:2023-03-28
Last modified:2024-03-22
Release date:2024-03-27
Identifier:4-[4-chloranyl-2-(2-hydroxy-2-oxoethyloxy)phenyl]-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
Q9F
Q9F
Name:4-(4-chlorophenyl)-2-oxidanyl-6-[(4-phenylphenyl)sulfonylamino]benzoic acid
Formula:C25 H18 Cl N O5 S
SMILES:OC(=O)c1c(O)cc(cc1N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c4ccc(Cl)cc4
InChi:InChI=1S/C25H18ClNO5S/c26-20-10-6-18(7-11-20)19-14-22(24(25(29)30)23(28)15-19)27-33(31,32)21-12-8-17(9-13-21)16-4-2-1-3-5-16/h1-15,27-28H,(H,29,30)
Definition date:2023-03-28
Last modified:2024-03-22
Release date:2024-03-27
Identifier:4-(4-chlorophenyl)-2-oxidanyl-6-[(4-phenylphenyl)sulfonylamino]benzoic acid
Q9L
Q9L
Name:4-(4-chlorophenyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
Formula:C25 H18 Cl N O4 S
SMILES:OC(=O)c1ccc(cc1N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c4ccc(Cl)cc4
InChi:InChI=1S/C25H18ClNO4S/c26-21-11-6-19(7-12-21)20-10-15-23(25(28)29)24(16-20)27-32(30,31)22-13-8-18(9-14-22)17-4-2-1-3-5-17/h1-16,27H,(H,28,29)
Definition date:2023-03-28
Last modified:2024-03-22
Release date:2024-03-27
Identifier:4-(4-chlorophenyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
Q9R
Q9R
Name:5-(3-chloranyl-4-fluoranyl-phenyl)-2-oxidanyl-3-[(4-phenylphenyl)sulfonylamino]benzoic acid
Formula:C25 H17 Cl F N O5 S
SMILES:OC(=O)c1cc(cc(N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c1O)c4ccc(F)c(Cl)c4
InChi:InChI=1S/C25H17ClFNO5S/c26-21-13-17(8-11-22(21)27)18-12-20(25(30)31)24(29)23(14-18)28-34(32,33)19-9-6-16(7-10-19)15-4-2-1-3-5-15/h1-14,28-29H,(H,30,31)
Definition date:2023-03-28
Last modified:2024-03-22
Release date:2024-03-27
Identifier:5-(3-chloranyl-4-fluoranyl-phenyl)-2-oxidanyl-3-[(4-phenylphenyl)sulfonylamino]benzoic acid
QA0
QA0
Name:5-(4-chlorophenyl)-3-[(4-phenylphenyl)sulfonylamino]phthalic acid
Formula:C26 H18 Cl N O6 S
SMILES:OC(=O)c1cc(cc(N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c1C(O)=O)c4ccc(Cl)cc4
InChi:InChI=1S/C26H18ClNO6S/c27-20-10-6-18(7-11-20)19-14-22(25(29)30)24(26(31)32)23(15-19)28-35(33,34)21-12-8-17(9-13-21)16-4-2-1-3-5-16/h1-15,28H,(H,29,30)(H,31,32)
Definition date:2023-03-28
Last modified:2024-03-22
Release date:2024-03-27
Identifier:5-(4-chlorophenyl)-3-[(4-phenylphenyl)sulfonylamino]phthalic acid
QA3
QA3
Name:4-(4-chloranyl-2-oxidanyl-phenyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
Formula:C25 H18 Cl N O5 S
SMILES:OC(=O)c1ccc(cc1N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c4ccc(Cl)cc4O
InChi:InChI=1S/C25H18ClNO5S/c26-19-9-13-21(24(28)15-19)18-8-12-22(25(29)30)23(14-18)27-33(31,32)20-10-6-17(7-11-20)16-4-2-1-3-5-16/h1-15,27-28H,(H,29,30)
Definition date:2023-03-28
Last modified:2024-03-22
Release date:2024-03-27
Identifier:4-(4-chloranyl-2-oxidanyl-phenyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
QAI
QAI
Name:5-(4-chlorophenyl)-3-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboxylic acid
Formula:C23 H16 Cl N O4 S2
SMILES:OC(=O)c1sc(cc1N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c4ccc(Cl)cc4
InChi:InChI=1S/C23H16ClNO4S2/c24-18-10-6-17(7-11-18)21-14-20(22(30-21)23(26)27)25-31(28,29)19-12-8-16(9-13-19)15-4-2-1-3-5-15/h1-14,25H,(H,26,27)
Definition date:2023-03-29
Last modified:2024-03-22
Release date:2024-03-27
Identifier:5-(4-chlorophenyl)-3-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboxylic acid

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PDB entries from 2024-06-05

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