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SummaryGeometryRelated PDB entries

R9R

Summary
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3-methyl-1,1-dioxo-1lambda~6~-thietan-3-yl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:C24 H24 Cl N3 O5 S2
Formal charge:0
Formula weight:534.047 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3-methyl-1,1-dioxo-1lambda~6~-thietan-3-yl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits2.0.7(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-2-[[3-methyl-1,1-bis(oxidanylidene)thietan-3-yl]methylsulfonyl]-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(CC1(C)CS(=O)(=O)C1)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChIInChI1.06InChI=1S/C24H24ClN3O5S2/c1-24(13-34(30,31)14-24)15-35(32,33)28-11-17-6-7-18(25)8-20(17)21(12-28)23(29)27-22-10-26-9-16-4-2-3-5-19(16)22/h2-10,21H,11-15H2,1H3,(H,27,29)/t21-/m1/s1
InChIKeyInChI1.06NHHHIEXFSUFQCS-OAQYLSRUSA-N
SMILES_CANONICALCACTVS3.385CC1(C[S](=O)(=O)C1)C[S](=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2
SMILESCACTVS3.385CC1(C[S](=O)(=O)C1)C[S](=O)(=O)N2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1(CS(=O)(=O)C1)CS(=O)(=O)N2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl
SMILESOpenEye OEToolkits2.0.7CC1(CS(=O)(=O)C1)CS(=O)(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl

218853

PDB entries from 2024-04-24

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