BioLiP

PDB

BioLiP

PDB CCD ID:

QGC

Number of entries in BioLiP:

Chemical formula:

C22 H19 Cl N6 O

InChI:

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:

OGUUARWRDDBIAJ-QGZVFWFLSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc2c(c1)C(CCN2Cc1nnc[NH]1)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5[nH]cnn5
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CCN(c4c3cc(cc4)Cl)Cc5[nH]cnn5
CACTVS 3.385	Clc1ccc2N(CC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)Cc5[nH]cnn5
CACTVS 3.385	Clc1ccc2N(CC[CH](C(=O)Nc3cncc4ccccc34)c2c1)Cc5[nH]cnn5

Name:

(4R)-6-chloro-N-(isoquinolin-4-yl)-1-[(4H-1,2,4-triazol-3-yl)methyl]-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).