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Summary Geometry Related PDB entries

PJX

Summary

Name:	(4R)-6-chloro-N-(isoquinolin-4-yl)-1-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide
Formula:	C20 H18 Cl N3 O
Formal charge:	0
Formula weight:	351.829 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2c(c1)C(CCN2C)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C20H18ClN3O/c1-24-9-8-16(17-10-14(21)6-7-19(17)24)20(25)23-18-12-22-11-13-4-2-3-5-15(13)18/h2-7,10-12,16H,8-9H2,1H3,(H,23,25)/t16-/m1/s1
InChIKey	InChI	1.06	NIZLDWOVHDTVKM-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CC[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14
SMILES	CACTVS	3.385	CN1CC[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	CN1CCC(c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4

218853

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