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Summary Geometry Related PDB entries

RBM

Summary

Name:	(4S)-6-chloro-2-[(2-cyanoethyl)(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C23 H22 Cl N5 O3 S
Formal charge:	0
Formula weight:	483.97 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-2-[(2-cyanoethyl)(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-2-[2-cyanoethyl(methyl)sulfamoyl]-~{N}-isoquinolin-4-yl-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CCCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C23H22ClN5O3S/c1-28(10-4-9-25)33(31,32)29-14-17-7-8-18(24)11-20(17)21(15-29)23(30)27-22-13-26-12-16-5-2-3-6-19(16)22/h2-3,5-8,11-13,21H,4,10,14-15H2,1H3,(H,27,30)/t21-/m1/s1
InChIKey	InChI	1.06	JKPQSZQLRZDMOG-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(CCC#N)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
SMILES	CACTVS	3.385	CN(CCC#N)[S](=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(CCC#N)S(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN(CCC#N)S(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl

227111

数据于2024-11-06公开中

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