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SummaryGeometryRelated PDB entries

RW0

Summary
Name:(3R,4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:C24 H23 Cl N4 O5 S
Formal charge:0
Formula weight:514.981 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3R,4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits2.0.7(3~{R},4~{S})-6-chloranyl-3-methyl-2-[2-(methylamino)-2-oxidanylidene-ethyl]-~{N}-(7-methylsulfonylisoquinolin-4-yl)-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)C1c2cc(Cl)ccc2C(=O)N(CC(=O)NC)C1C
InChIInChI1.06InChI=1S/C24H23ClN4O5S/c1-13-22(19-9-15(25)4-6-18(19)24(32)29(13)12-21(30)26-2)23(31)28-20-11-27-10-14-8-16(35(3,33)34)5-7-17(14)20/h4-11,13,22H,12H2,1-3H3,(H,26,30)(H,28,31)/t13-,22-/m1/s1
InChIKeyInChI1.06MZGOULQVWGBQGW-MCMMXHMISA-N
SMILES_CANONICALCACTVS3.385CNC(=O)CN1[C@H](C)[C@@H](C(=O)Nc2cncc3cc(ccc23)[S](C)(=O)=O)c4cc(Cl)ccc4C1=O
SMILESCACTVS3.385CNC(=O)CN1[CH](C)[CH](C(=O)Nc2cncc3cc(ccc23)[S](C)(=O)=O)c4cc(Cl)ccc4C1=O
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H]1[C@H](c2cc(ccc2C(=O)N1CC(=O)NC)Cl)C(=O)Nc3cncc4c3ccc(c4)S(=O)(=O)C
SMILESOpenEye OEToolkits2.0.7CC1C(c2cc(ccc2C(=O)N1CC(=O)NC)Cl)C(=O)Nc3cncc4c3ccc(c4)S(=O)(=O)C

218853

PDB entries from 2024-04-24

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