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Summary Geometry Related PDB entries

QYN

Summary

Name:	(4S)-6-chloro-2-(1H-imidazole-2-sulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C22 H18 Cl N5 O3 S
Formal charge:	0
Formula weight:	467.928 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-2-(1H-imidazole-2-sulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-2-(1~{H}-imidazol-2-ylsulfonyl)-~{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)(c1ncc[NH]1)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C22H18ClN5O3S/c23-16-6-5-15-12-28(32(30,31)22-25-7-8-26-22)13-19(18(15)9-16)21(29)27-20-11-24-10-14-3-1-2-4-17(14)20/h1-11,19H,12-13H2,(H,25,26)(H,27,29)/t19-/m1/s1
InChIKey	InChI	1.06	AVYNUDKWZTWDST-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)c5[nH]ccn5
SMILES	CACTVS	3.385	Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)c5[nH]ccn5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)c5[nH]ccn5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)c5[nH]ccn5

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PDB entries from 2024-07-17

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