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SummaryGeometryRelated PDB entries

JS9

Summary
Name:4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}-N-methylbenzamide
Formula:C31 H35 N5 O4
Formal charge:0
Formula weight:541.641 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}-N-methylbenzamide
OpenEye OEToolkits2.0.74-[2-[4-[6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1,2,3-triazol-1-yl]ethyl]-~{N}-[[1-(methoxymethyl)cyclopropyl]methyl]-~{N}-methyl-benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COCC1(CC1)CN(C)C(=O)c1ccc(cc1)CCn1cc(nn1)c1ccc(nc1)c1cc(OC)ccc1OC
InChIInChI1.06InChI=1S/C31H35N5O4/c1-35(20-31(14-15-31)21-38-2)30(37)23-7-5-22(6-8-23)13-16-36-19-28(33-34-36)24-9-11-27(32-18-24)26-17-25(39-3)10-12-29(26)40-4/h5-12,17-19H,13-16,20-21H2,1-4H3
InChIKeyInChI1.06MGTHESHOEDYGFD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COCC1(CC1)CN(C)C(=O)c2ccc(CCn3cc(nn3)c4ccc(nc4)c5cc(OC)ccc5OC)cc2
SMILESCACTVS3.385COCC1(CC1)CN(C)C(=O)c2ccc(CCn3cc(nn3)c4ccc(nc4)c5cc(OC)ccc5OC)cc2
SMILES_CANONICALOpenEye OEToolkits2.0.7CN(CC1(CC1)COC)C(=O)c2ccc(cc2)CCn3cc(nn3)c4ccc(nc4)c5cc(ccc5OC)OC
SMILESOpenEye OEToolkits2.0.7CN(CC1(CC1)COC)C(=O)c2ccc(cc2)CCn3cc(nn3)c4ccc(nc4)c5cc(ccc5OC)OC

220760

PDB entries from 2024-06-05

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