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TYE
TYE
Name:4-[(2S)-2-amino-3-hydroxypropyl]phenol
Formula:C9 H13 N O2
SMILES:Oc1ccc(cc1)CC(N)CO
InChi:InChI=1S/C9H13NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,8,11-12H,5-6,10H2/t8-/m0/s1
Synonyms:tyrosinol
Definition date:2010-10-11
Last modified:2024-04-24
Identifier:4-[(2S)-2-amino-3-hydroxypropyl]phenol
VAI
VAI
Name:(2S)-2-amino-3-methylbutane-1,1-diol
Formula:C5 H13 N O2
SMILES:OC(O)C(N)C(C)C
InChi:InChI=1S/C5H13NO2/c1-3(2)4(6)5(7)8/h3-5,7-8H,6H2,1-2H3/t4-/m0/s1
Definition date:2011-02-01
Last modified:2024-04-24
Identifier:(2S)-2-amino-3-methylbutane-1,1-diol
30F
30F
Name:(2Z)-2-amino-3-selanylprop-2-enoic acid
Formula:C3 H5 N O2 Se
SMILES:O=C(O)/C(N)=C/[SeH]
InChi:InChI=1S/C3H5NO2Se/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1-
Definition date:2014-05-06
Last modified:2024-04-24
Release date:2015-03-04
Identifier:(2Z)-2-amino-3-selanylprop-2-enoic acid
5XU
5XU
Name:(2~{S})-2-azanylpropanal
Formula:C3 H7 N O
SMILES:C[CH](N)C=O
InChi:InChI=1S/C3H7NO/c1-3(4)2-5/h2-3H,4H2,1H3/t3-/m0/s1
Synonyms:Ala-aldehyde
Definition date:2015-12-25
Last modified:2024-04-24
Release date:2016-02-10
Identifier:(2~{S})-2-azanylpropanal
WRC
WRC
Name:N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-3,3-dimethylbutanamide
Formula:C20 H21 F3 N2 O3
SMILES:Fc1cc(cc(F)c1F)c1ccc(cc1)C(NC(=O)CC(C)(C)C)C(=O)NO
InChi:InChI=1S/C20H21F3N2O3/c1-20(2,3)10-16(26)24-18(19(27)25-28)12-6-4-11(5-7-12)13-8-14(21)17(23)15(22)9-13/h4-9,18,28H,10H2,1-3H3,(H,24,26)(H,25,27)/t18-/m1/s1
Definition date:2023-05-17
Last modified:2024-04-19
Release date:2024-04-24
Identifier:N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-3,3-dimethylbutanamide
WVQ
WVQ
Name:N-[(5E)-2-amino-5-(formylimino)-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine
Formula:C10 H14 N5 O8 P
SMILES:O=P(O)(O)OCC1OC(NC2=NC(N)=NC(=O)C/2=NC=O)CC1O
InChi:InChI=1S/C10H14N5O8P/c11-10-14-8(7(12-3-16)9(18)15-10)13-6-1-4(17)5(23-6)2-22-24(19,20)21/h3-6,17H,1-2H2,(H2,19,20,21)(H3,11,13,14,15,18)/b12-7+/t4-,5+,6+/m0/s1
Definition date:2023-10-16
Last modified:2024-04-19
Release date:2024-04-24
Identifier:N-[(5E)-2-amino-5-(formylimino)-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine
WXU
WXU
Name:3-hydroxy-3-methyl-2-oxobutanoic acid
Formula:C5 H8 O4
SMILES:O=C(O)C(=O)C(C)(C)O
InChi:InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)
Definition date:2023-05-22
Last modified:2024-04-19
Release date:2024-04-24
Identifier:3-hydroxy-3-methyl-2-oxobutanoic acid
X9W
X9W
Name:(2R)-(dimethylphosphoryl)(hydroxy)acetic acid
Formula:C4 H9 O4 P
SMILES:O=C(O)C(O)P(C)(C)=O
InChi:InChI=1S/C4H9O4P/c1-9(2,8)4(7)3(5)6/h4,7H,1-2H3,(H,5,6)/t4-/m1/s1
Definition date:2023-10-26
Last modified:2024-04-19
Release date:2024-04-24
Identifier:(2R)-(dimethylphosphoryl)(hydroxy)acetic acid
XAI
XAI
Name:(2R)-2,3-dihydroxy-3-methylbutanoic acid
Formula:C5 H10 O4
SMILES:O=C(O)C(O)C(C)(C)O
InChi:InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1
Definition date:2023-10-26
Last modified:2024-04-19
Release date:2024-04-24
Identifier:(2R)-2,3-dihydroxy-3-methylbutanoic acid
XS0
XS0
Name:namodenoson
Formula:C18 H18 Cl I N6 O4
SMILES:CNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc23
InChi:InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
Synonyms:(2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide
Definition date:2023-11-09
Last modified:2024-04-19
Release date:2024-04-24
Identifier:(2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide
TF9
TF9
Name:1-cyclohexyl-3-(4-ethanoylphenyl)sulfonyl-urea
Formula:C15 H20 N2 O4 S
SMILES:CC(=O)c1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCCCC2
InChi:InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)
Synonyms:acetohexamide
Definition date:2023-04-21
Last modified:2024-04-19
Release date:2024-04-24
Identifier:1-cyclohexyl-3-(4-ethanoylphenyl)sulfonyl-urea
TN0
TN0
Name:(2~{Z},5~{Z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
Formula:C17 H14 N2 O3 S
SMILES:COc1ccc(cc1O)C=C2SC(NC2=O)=Nc3ccccc3
InChi:InChI=1S/C17H14N2O3S/c1-22-14-8-7-11(9-13(14)20)10-15-16(21)19-17(23-15)18-12-5-3-2-4-6-12/h2-10,20H,1H3,(H,18,19,21)/b15-10-
Definition date:2023-01-12
Last modified:2024-04-19
Release date:2024-04-24
Identifier:(2~{Z},5~{Z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
TNO
TNO
Name:(5~{Z})-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazolidine-2,4-dione
Formula:C11 H9 N O4 S
SMILES:COc1cc(ccc1O)C=C2SC(=O)NC2=O
InChi:InChI=1S/C11H9NO4S/c1-16-8-4-6(2-3-7(8)13)5-9-10(14)12-11(15)17-9/h2-5,13H,1H3,(H,12,14,15)/b9-5-
Definition date:2023-01-12
Last modified:2024-04-19
Release date:2024-04-24
Identifier:(5~{Z})-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazolidine-2,4-dione
TO6
TO6
Name:5-azanyl-3-[(~{Z})-1-cyano-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-3~{H}-pyrazole-4-carbonitrile
Formula:C14 H11 N5 O2
SMILES:COc1cc(ccc1O)C=C(C#N)c2[nH]nc(N)c2C#N
InChi:InChI=1S/C14H11N5O2/c1-21-12-5-8(2-3-11(12)20)4-9(6-15)13-10(7-16)14(17)19-18-13/h2-5,20H,1H3,(H3,17,18,19)/b9-4+
Definition date:2023-01-12
Last modified:2024-04-19
Release date:2024-04-24
Identifier:3-azanyl-5-[(~{Z})-1-cyano-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1~{H}-pyrazole-4-carbonitrile
TQR
TQR
Name:4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl]pyrimidin-2-one
Formula:C9 H13 N3 O4 S
SMILES:NC1=NC(=O)N(C=C1)[CH]2S[CH](CO)[CH](O)[CH]2O
InChi:InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
Definition date:2023-04-29
Last modified:2024-04-19
Release date:2024-04-24
Identifier:4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl]pyrimidin-2-one
YH8
YH8
Name:2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-7-oxidanylidene-6-[4-(3-oxidanylpyridin-2-yl)carbonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-~{N}-[2-methyl-4-(trifluoromethyl)phenyl]ethanamide
Formula:C32 H33 F3 N8 O5
SMILES:CCC1=C(N2CCN(CC2)C(=O)c3ncccc3O)C(=O)n4nc(nc4N1CC(=O)Nc5ccc(cc5C)C(F)(F)F)C6=CCOCC6
InChi:InChI=1S/C32H33F3N8O5/c1-3-23-27(40-11-13-41(14-12-40)29(46)26-24(44)5-4-10-36-26)30(47)43-31(38-28(39-43)20-8-15-48-16-9-20)42(23)18-25(45)37-22-7-6-21(17-19(22)2)32(33,34)35/h4-8,10,17,44H,3,9,11-16,18H2,1-2H3,(H,37,45)
Definition date:2023-06-16
Last modified:2024-04-19
Release date:2024-04-24
Identifier:2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-7-oxidanylidene-6-[4-(3-oxidanylpyridin-2-yl)carbonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-~{N}-[2-methyl-4-(trifluoromethyl)phenyl]ethanamide
YHC
YHC
Name:~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide
Formula:C31 H31 Cl F3 N9 O5
SMILES:CCC1=C(N2CCN(CC2)C(=O)c3ncnc(C)c3O)C(=O)n4nc(nc4N1CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)C6=CCOCC6
InChi:InChI=1S/C31H31ClF3N9O5/c1-3-22-25(41-8-10-42(11-9-41)28(47)24-26(46)17(2)36-16-37-24)29(48)44-30(39-27(40-44)18-6-12-49-13-7-18)43(22)15-23(45)38-21-5-4-19(14-20(21)32)31(33,34)35/h4-6,14,16,46H,3,7-13,15H2,1-2H3,(H,38,45)
Definition date:2023-06-16
Last modified:2024-04-19
Release date:2024-04-24
Identifier:~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide
TT9
TT9
Name:[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl] phosphono hydrogen phosphate
Formula:C9 H15 N3 O11 P2 S
SMILES:NC1=NC(=O)N(C=C1)[CH]2S[C](CO)(O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
InChi:InChI=1S/C9H15N3O11P2S/c10-4-1-2-12(8(16)11-4)7-5(14)6(15)9(3-13,26-7)22-25(20,21)23-24(17,18)19/h1-2,5-7,13-15H,3H2,(H,20,21)(H2,10,11,16)(H2,17,18,19)/t5-,6+,7-,9+/m1/s1
Definition date:2023-04-29
Last modified:2024-04-19
Release date:2024-04-24
Identifier:[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl] phosphono hydrogen phosphate
A1AAR
A1AAR
Name:N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(4-hydroxyphenyl)-5-methylpiperidin-1-yl]-2-oxoacetamide
Formula:C20 H24 N4 O3
SMILES:CC1CCC(c2ccc(O)cc2)N(C1)C(=O)C(=O)Nc1cc(C)c(N)nc1
InChi:InChI=1S/C20H24N4O3/c1-12-3-8-17(14-4-6-16(25)7-5-14)24(11-12)20(27)19(26)23-15-9-13(2)18(21)22-10-15/h4-7,9-10,12,17,25H,3,8,11H2,1-2H3,(H2,21,22)(H,23,26)/t12-,17+/m0/s1
Definition date:2023-12-30
Last modified:2024-04-19
Release date:2024-04-24
Identifier:N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(4-hydroxyphenyl)-5-methylpiperidin-1-yl]-2-oxoacetamide
A1AAU
A1AAU
Name:5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide
Formula:C20 H22 N4 O3
SMILES:CC1CCC(c2ccccc2)N(C1)C(=O)C(=O)Nc1cc(cnc1)C(N)=O
InChi:InChI=1S/C20H22N4O3/c1-13-7-8-17(14-5-3-2-4-6-14)24(12-13)20(27)19(26)23-16-9-15(18(21)25)10-22-11-16/h2-6,9-11,13,17H,7-8,12H2,1H3,(H2,21,25)(H,23,26)/t13-,17+/m0/s1
Definition date:2023-12-31
Last modified:2024-04-19
Release date:2024-04-24
Identifier:5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide
A1AAV
A1AAV
Name:N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
Formula:C21 H23 N5 O2 S
SMILES:Cc1cc(cnc1N)NC(=O)C(=O)N1CC(C)CCC1c1cc2ncsc2cc1
InChi:InChI=1S/C21H23N5O2S/c1-12-3-5-17(14-4-6-18-16(8-14)24-11-29-18)26(10-12)21(28)20(27)25-15-7-13(2)19(22)23-9-15/h4,6-9,11-12,17H,3,5,10H2,1-2H3,(H2,22,23)(H,25,27)/t12-,17+/m0/s1
Synonyms:TNG908
Definition date:2023-12-31
Last modified:2024-04-19
Release date:2024-04-24
Identifier:N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
A1AAX
A1AAX
Name:3,3',3''-({(4R)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1,4-dihydropyridin-4-yl}-lambda~5~-phosphanetriyl)tripropanoic acid
Formula:C30 H45 N7 O23 P4
SMILES:O=C(O)CCP(CCC(=O)O)(CCC(=O)O)C1C=CN(C=C1C(N)=O)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(OP(=O)(O)O)C2O)C(O)C1O
InChi:InChI=1S/C30H45N7O23P4/c31-26-21-28(34-12-33-26)37(13-35-21)30-25(59-62(48,49)50)23(45)16(58-30)11-56-64(53,54)60-63(51,52)55-10-15-22(44)24(46)29(57-15)36-5-1-17(14(9-36)27(32)47)61(6-2-18(38)39,7-3-19(40)41)8-4-20(42)43/h1,5,9,12-13,15-17,22-25,29-30,44-46,61H,2-4,6-8,10-11H2,(H2,32,47)(H,38,39)(H,40,41)(H,42,43)(H,51,52)(H,53,54)(H2,31,33,34)(H2,48,49,50)/t15-,16-,17-,22-,23-,24-,25-,29-,30-/m1/s1
Definition date:2024-01-02
Last modified:2024-04-19
Release date:2024-04-24
Identifier:3,3',3''-({(4R)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1,4-dihydropyridin-4-yl}-lambda~5~-phosphanetriyl)tripropanoic acid (non-preferred name)
A1AC8
A1AC8
Name:(3R)-1-benzylpiperidin-3-yl methyl (2R,3R,4R,5R,6S)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate
Formula:C28 H32 N3 O6
SMILES:O=[N+](O)c1cccc(c1)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC1CCCN(Cc2ccccc2)C1
InChi:InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26H,8,13-14,16-17H2,1-3H3,(H-,29,32,33,34,35)/p+1/t23-,26-/m1/s1
Definition date:2024-01-18
Last modified:2024-04-19
Release date:2024-04-24
Identifier:{3-[(4R)-3-({[(3R)-1-benzylpiperidin-3-yl]oxy}carbonyl)-5-(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl}(hydroxy)oxoammonium
A1AC9
A1AC9
Name:6,6',7,12-tetramethoxy-2,2'-dimethyl-1beta-3,4-didehydroberbaman
Formula:C38 H40 N2 O6
SMILES:COc1c(OC)cc2C=CN(C)C3Cc4ccc(OC)c(c4)Oc4ccc(cc4)CC4c5cc(Oc1c32)c(OC)cc5CCN4C
InChi:InChI=1S/C38H40N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,14,16,19-22,29-30H,13,15,17-18H2,1-6H3/t29-,30?/m0/s1
Definition date:2024-01-18
Last modified:2024-04-19
Release date:2024-04-24
Identifier:6,6',7,12-tetramethoxy-2,2'-dimethyl-1beta-3,4-didehydroberbaman
A1AHF
A1AHF
Name:N-[(2S)-3-oxo-1-(beta-L-talopyranosyloxy)octadecan-2-yl]docosanamide
Formula:C46 H89 N O8
SMILES:CCCCCCCCCCCCCCCC(=O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC
InChi:InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39,41,43-46,48,51-53H,3-38H2,1-2H3,(H,47,50)/t39-,41-,43+,44+,45+,46-/m0/s1
Definition date:2024-03-07
Last modified:2024-04-19
Release date:2024-04-24
Identifier:N-[(2S)-3-oxo-1-(beta-L-talopyranosyloxy)octadecan-2-yl]docosanamide

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PDB entries from 2024-05-15

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