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SummaryGeometryRelated PDB entries

RDQ

Summary
Name:(4S)-6-chloro-N-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:C23 H22 Cl N5 O5 S
Formal charge:0
Formula weight:515.969 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4S)-6-chloro-N-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits2.0.7(4~{S})-6-chloranyl-2-[2-(methylamino)-2-oxidanylidene-ethyl]-~{N}-[6-(methylsulfonylamino)isoquinolin-4-yl]-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CS(=O)(=O)Nc1cc2c(cc1)cncc2NC(=O)C1CN(CC(=O)NC)C(=O)c2ccc(Cl)cc21
InChIInChI1.06InChI=1S/C23H22ClN5O5S/c1-25-21(30)12-29-11-19(18-7-14(24)4-6-16(18)23(29)32)22(31)27-20-10-26-9-13-3-5-15(8-17(13)20)28-35(2,33)34/h3-10,19,28H,11-12H2,1-2H3,(H,25,30)(H,27,31)/t19-/m1/s1
InChIKeyInChI1.06KEXXOTYEALJBRL-LJQANCHMSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(N[S](C)(=O)=O)cc23)c4cc(Cl)ccc4C1=O
SMILESCACTVS3.385CNC(=O)CN1C[CH](C(=O)Nc2cncc3ccc(N[S](C)(=O)=O)cc23)c4cc(Cl)ccc4C1=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cc(cc4)NS(=O)(=O)C
SMILESOpenEye OEToolkits2.0.7CNC(=O)CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cc(cc4)NS(=O)(=O)C

227111

數據於2024-11-06公開中

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