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SummaryGeometryRelated PDB entries

S39

Summary
Name:(4S)-2-{2-[(1,3-benzothiazol-5-yl)amino]-2-oxoethyl}-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:C28 H22 Cl N5 O2 S
Formal charge:0
Formula weight:528.025 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4S)-2-{2-[(1,3-benzothiazol-5-yl)amino]-2-oxoethyl}-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits2.0.7(4~{S})-2-[2-(1,3-benzothiazol-5-ylamino)-2-oxidanylidene-ethyl]-6-chloranyl-~{N}-isoquinolin-4-yl-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc43)c2c1)CC(=O)Nc1cc2ncsc2cc1
InChIInChI1.06InChI=1S/C28H22ClN5O2S/c29-19-6-5-18-13-34(15-27(35)32-20-7-8-26-24(10-20)31-16-37-26)14-23(22(18)9-19)28(36)33-25-12-30-11-17-3-1-2-4-21(17)25/h1-12,16,23H,13-15H2,(H,32,35)(H,33,36)/t23-/m1/s1
InChIKeyInChI1.06QLTJDOSMDPTNNG-HSZRJFAPSA-N
SMILES_CANONICALCACTVS3.385Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)Nc5ccc6scnc6c5
SMILESCACTVS3.385Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)Nc5ccc6scnc6c5
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)CC(=O)Nc5ccc6c(c5)ncs6
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)CC(=O)Nc5ccc6c(c5)ncs6

218853

PDB entries from 2024-04-24

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