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Summary Geometry Related PDB entries

QT3

Summary

Name:	(1R)-7-chloro-N-(isoquinolin-4-yl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-1-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	(1R)-7-chloro-N-(isoquinolin-4-yl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
OpenEye OEToolkits	2.0.7	(1~{R})-7-chloranyl-~{N}-isoquinolin-4-yl-2-methyl-3,4-dihydro-1~{H}-isoquinoline-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2CCN(C)C(c2c1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C20H18ClN3O/c1-24-9-8-13-6-7-15(21)10-17(13)19(24)20(25)23-18-12-22-11-14-4-2-3-5-16(14)18/h2-7,10-12,19H,8-9H2,1H3,(H,23,25)/t19-/m1/s1
InChIKey	InChI	1.06	NHDKKXCWRNZVNJ-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCc2ccc(Cl)cc2[C@@H]1C(=O)Nc3cncc4ccccc34
SMILES	CACTVS	3.385	CN1CCc2ccc(Cl)cc2[CH]1C(=O)Nc3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN1CCc2ccc(cc2C1C(=O)Nc3cncc4c3cccc4)Cl

218853

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