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Summary Geometry Related PDB entries

QI7

Summary

Name:	(4R)-6-chloro-1-[(1H-imidazol-2-yl)methyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
Formula:	C23 H20 Cl N5 O
Formal charge:	0
Formula weight:	417.891 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-6-chloro-1-[(1H-imidazol-2-yl)methyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{R})-6-chloranyl-1-(1~{H}-imidazol-2-ylmethyl)-~{N}-isoquinolin-4-yl-3,4-dihydro-2~{H}-quinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2c(c1)C(CCN2Cc1ncc[NH]1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C23H20ClN5O/c24-16-5-6-21-19(11-16)18(7-10-29(21)14-22-26-8-9-27-22)23(30)28-20-13-25-12-15-3-1-2-4-17(15)20/h1-6,8-9,11-13,18H,7,10,14H2,(H,26,27)(H,28,30)/t18-/m1/s1
InChIKey	InChI	1.06	ALSINHANKODPSI-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2N(CC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)Cc5[nH]ccn5
SMILES	CACTVS	3.385	Clc1ccc2N(CC[CH](C(=O)Nc3cncc4ccccc34)c2c1)Cc5[nH]ccn5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5[nH]ccn5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CCN(c4c3cc(cc4)Cl)Cc5[nH]ccn5

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