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SummaryGeometryRelated PDB entries

S3X

Summary
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(2-{[(1S)-1-(4-nitrophenyl)ethyl]amino}-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:C29 H26 Cl N5 O4
Formal charge:0
Formula weight:544.001 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(2-{[(1S)-1-(4-nitrophenyl)ethyl]amino}-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits2.0.7(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-2-[2-[[(1~{S})-1-(4-nitrophenyl)ethyl]amino]-2-oxidanylidene-ethyl]-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01[O-][N+](=O)c1ccc(cc1)C(C)NC(=O)CN1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChIInChI1.06InChI=1S/C29H26ClN5O4/c1-18(19-7-10-23(11-8-19)35(38)39)32-28(36)17-34-15-21-6-9-22(30)12-25(21)26(16-34)29(37)33-27-14-31-13-20-4-2-3-5-24(20)27/h2-14,18,26H,15-17H2,1H3,(H,32,36)(H,33,37)/t18-,26+/m0/s1
InChIKeyInChI1.06NSMAAPODQLIULZ-HFJWLAOPSA-N
SMILES_CANONICALCACTVS3.385C[C@H](NC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1)c5ccc(cc5)[N+]([O-])=O
SMILESCACTVS3.385C[CH](NC(=O)CN1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1)c5ccc(cc5)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H](c1ccc(cc1)[N+](=O)[O-])NC(=O)CN2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl
SMILESOpenEye OEToolkits2.0.7CC(c1ccc(cc1)[N+](=O)[O-])NC(=O)CN2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl

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PDB entries from 2024-07-17

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