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Summary Geometry Related PDB entries

QX3

Summary

Name:	(4R)-6,7-dichloro-N-(4-cyclopropylpyridin-3-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
Formula:	C18 H17 Cl2 N3 O
Formal charge:	0
Formula weight:	362.253 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-6,7-dichloro-N-(4-cyclopropylpyridin-3-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{R})-6,7-bis(chloranyl)-~{N}-(4-cyclopropylpyridin-3-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc2c(cc1Cl)NCCC2C(=O)Nc1cnccc1C1CC1
InChI	InChI	1.06	InChI=1S/C18H17Cl2N3O/c19-14-7-13-12(4-6-22-16(13)8-15(14)20)18(24)23-17-9-21-5-3-11(17)10-1-2-10/h3,5,7-10,12,22H,1-2,4,6H2,(H,23,24)/t12-/m1/s1
InChIKey	InChI	1.06	SAWVWQKOOIRWCC-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cc2NCC[C@@H](C(=O)Nc3cnccc3C4CC4)c2cc1Cl
SMILES	CACTVS	3.385	Clc1cc2NCC[CH](C(=O)Nc3cnccc3C4CC4)c2cc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cncc(c1C2CC2)NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cncc(c1C2CC2)NC(=O)C3CCNc4c3cc(c(c4)Cl)Cl

222926

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