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SummaryGeometryRelated PDB entries

A1BEF

Summary
Name:5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-{(1R)-1-[(2M)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide
Formula:C29 H34 N6 O
Formal charge:0
Formula weight:482.62 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.525-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-{(1R)-1-[(2M)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide
OpenEye OEToolkits3.1.0.05-[(3~{R})-3,4-dimethylpiperazin-1-yl]-2-methyl-~{N}-[(1~{R})-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Cn1cc(cn1)c1nc2ccccc2c(c1)C(C)NC(=O)c1cc(ccc1C)N1CC(C)N(C)CC1
InChIInChI1.06InChI=1S/C29H34N6O/c1-19-10-11-23(35-13-12-33(4)20(2)17-35)14-25(19)29(36)31-21(3)26-15-28(22-16-30-34(5)18-22)32-27-9-7-6-8-24(26)27/h6-11,14-16,18,20-21H,12-13,17H2,1-5H3,(H,31,36)
InChIKeyInChI1.06AHNRNMCZXNKZFI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1CN(CCN1C)c2ccc(C)c(c2)C(=O)N[C@H](C)c3cc(nc4ccccc34)c5cnn(C)c5
SMILESCACTVS3.385C[CH]1CN(CCN1C)c2ccc(C)c(c2)C(=O)N[CH](C)c3cc(nc4ccccc34)c5cnn(C)c5
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3)c4cnn(c4)C)N5CCN([C@@H](C5)C)C
SMILESOpenEye OEToolkits3.1.0.0Cc1ccc(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cnn(c4)C)N5CCN(C(C5)C)C

250835

PDB entries from 2026-03-18

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