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Summary Geometry Related PDB entries

QGC

Summary

Name:	(4R)-6-chloro-N-(isoquinolin-4-yl)-1-[(4H-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
Formula:	C22 H19 Cl N6 O
Formal charge:	0
Formula weight:	418.879 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2c(c1)C(CCN2Cc1nnc[NH]1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C22H19ClN6O/c23-15-5-6-20-18(9-15)17(7-8-29(20)12-21-25-13-26-28-21)22(30)27-19-11-24-10-14-3-1-2-4-16(14)19/h1-6,9-11,13,17H,7-8,12H2,(H,27,30)(H,25,26,28)/t17-/m1/s1
InChIKey	InChI	1.06	OGUUARWRDDBIAJ-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2N(CC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)Cc5[nH]cnn5
SMILES	CACTVS	3.385	Clc1ccc2N(CC[CH](C(=O)Nc3cncc4ccccc34)c2c1)Cc5[nH]cnn5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5[nH]cnn5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CCN(c4c3cc(cc4)Cl)Cc5[nH]cnn5

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PDB entries from 2024-07-17

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