BioLiP

PDB

BioLiP

PDB CCD ID:

QDF

Number of entries in BioLiP:

Chemical formula:

C19 H14 Cl N3 O2

InChI:

InChI=1S/C19H14ClN3O2/c20-12-5-6-16-14(7-12)15(8-18(24)22-16)19(25)23-17-10-21-9-11-3-1-2-4-13(11)17/h1-7,9-10,15H,8H2,(H,22,24)(H,23,25)/t15-/m1/s1

InChIKey:

WGORDSNJHZEQJN-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CC(=O)Nc4c3cc(cc4)Cl
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CC(=O)Nc4c3cc(cc4)Cl
ACDLabs 12.01	Clc1ccc2NC(=O)CC(c2c1)C(=O)Nc1cncc2ccccc21
CACTVS 3.385	Clc1ccc2NC(=O)C[CH](C(=O)Nc3cncc4ccccc34)c2c1
CACTVS 3.385	Clc1ccc2NC(=O)C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1

Name:

(4R)-6-chloro-N-(isoquinolin-4-yl)-2-oxo-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).