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Summary Geometry Related PDB entries

QYR

Summary

Name:	(4S)-6-chloro-2-(cyclopropanesulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C22 H20 Cl N3 O3 S
Formal charge:	0
Formula weight:	441.931 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(C1CC1)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C22H20ClN3O3S/c23-16-6-5-15-12-26(30(28,29)17-7-8-17)13-20(19(15)9-16)22(27)25-21-11-24-10-14-3-1-2-4-18(14)21/h1-6,9-11,17,20H,7-8,12-13H2,(H,25,27)/t20-/m1/s1
InChIKey	InChI	1.06	ZZQVZHXOXZIEHC-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)C5CC5
SMILES	CACTVS	3.385	Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)C5CC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)C5CC5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)C5CC5

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