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SummaryGeometryRelated PDB entries

S1U

Summary
Name:(4S)-6-chloro-2-{2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl}-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:C33 H35 Cl N6 O2
Formal charge:0
Formula weight:583.123 Da
Component type:non-polymer

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCN1CCN(CC1)c1ccc(NC(=O)CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccccc32)cc1
InChIInChI1.06InChI=1S/C33H35ClN6O2/c1-2-38-13-15-40(16-14-38)27-11-9-26(10-12-27)36-32(41)22-39-20-24-7-8-25(34)17-29(24)30(21-39)33(42)37-31-19-35-18-23-5-3-4-6-28(23)31/h3-12,17-19,30H,2,13-16,20-22H2,1H3,(H,36,41)(H,37,42)/t30-/m1/s1
InChIKeyInChI1.06DCLQGAIWDISPHM-SSEXGKCCSA-N
SMILES_CANONICALCACTVS3.385CCN1CCN(CC1)c2ccc(NC(=O)CN3C[C@@H](C(=O)Nc4cncc5ccccc45)c6cc(Cl)ccc6C3)cc2
SMILESCACTVS3.385CCN1CCN(CC1)c2ccc(NC(=O)CN3C[CH](C(=O)Nc4cncc5ccccc45)c6cc(Cl)ccc6C3)cc2
SMILES_CANONICALOpenEye OEToolkits2.0.7CCN1CCN(CC1)c2ccc(cc2)NC(=O)CN3Cc4ccc(cc4[C@@H](C3)C(=O)Nc5cncc6c5cccc6)Cl
SMILESOpenEye OEToolkits2.0.7CCN1CCN(CC1)c2ccc(cc2)NC(=O)CN3Cc4ccc(cc4C(C3)C(=O)Nc5cncc6c5cccc6)Cl

218853

PDB entries from 2024-04-24

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