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SummaryGeometryRelated PDB entries

DRO

Summary
Name:1-(2-{[(3S)-3-(aminomethyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
Formula:C34 H30 Cl N5 O2
Formal charge:0
Formula weight:576.087 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs10.041-(2-{[(3S)-3-(aminomethyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
OpenEye OEToolkits1.6.11-[2-[[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]carbonyl]phenyl]-4-chloro-5-methyl-N,N-diphenyl-pyrazole-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(c1ccccc1n2nc(c(Cl)c2C)C(=O)N(c3ccccc3)c4ccccc4)N6C(CN)Cc5ccccc5C6
SMILES_CANONICALCACTVS3.352Cc1n(nc(c1Cl)C(=O)N(c2ccccc2)c3ccccc3)c4ccccc4C(=O)N5Cc6ccccc6C[C@H]5CN
SMILESCACTVS3.352Cc1n(nc(c1Cl)C(=O)N(c2ccccc2)c3ccccc3)c4ccccc4C(=O)N5Cc6ccccc6C[CH]5CN
SMILES_CANONICALOpenEye OEToolkits1.6.1Cc1c(c(nn1c2ccccc2C(=O)N3Cc4ccccc4C[C@H]3CN)C(=O)N(c5ccccc5)c6ccccc6)Cl
SMILESOpenEye OEToolkits1.6.1Cc1c(c(nn1c2ccccc2C(=O)N3Cc4ccccc4CC3CN)C(=O)N(c5ccccc5)c6ccccc6)Cl
InChIInChI1.03InChI=1S/C34H30ClN5O2/c1-23-31(35)32(34(42)39(26-14-4-2-5-15-26)27-16-6-3-7-17-27)37-40(23)30-19-11-10-18-29(30)33(41)38-22-25-13-9-8-12-24(25)20-28(38)21-36/h2-19,28H,20-22,36H2,1H3/t28-/m0/s1
InChIKeyInChI1.03MLZCQGFPFQDFLC-NDEPHWFRSA-N

218500

PDB entries from 2024-04-17

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