BioLiP

PDB

BioLiP

PDB CCD ID:

QX3

Number of entries in BioLiP:

Chemical formula:

C18 H17 Cl2 N3 O

InChI:

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:

SAWVWQKOOIRWCC-GFCCVEGCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1cc2c(cc1Cl)NCCC2C(=O)Nc1cnccc1C1CC1
OpenEye OEToolkits 2.0.7	c1cncc(c1C2CC2)NC(=O)C3CCNc4c3cc(c(c4)Cl)Cl
OpenEye OEToolkits 2.0.7	c1cncc(c1C2CC2)NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl
CACTVS 3.385	Clc1cc2NCC[CH](C(=O)Nc3cnccc3C4CC4)c2cc1Cl
CACTVS 3.385	Clc1cc2NCC[C@@H](C(=O)Nc3cnccc3C4CC4)c2cc1Cl

Name:

(4R)-6,7-dichloro-N-(4-cyclopropylpyridin-3-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).