BioLiP

PDB

BioLiP

PDB CCD ID:

QD4

Number of entries in BioLiP:

Chemical formula:

C20 H17 Cl N4 O2

InChI:

InChI=1S/C20H17ClN4O2/c21-13-5-6-18-16(9-13)15(7-8-25(18)20(22)27)19(26)24-17-11-23-10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H2,22,27)(H,24,26)/t15-/m1/s1

InChIKey:

RKWNGNYSSGAJBH-OAHLLOKOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	NC(=O)N1CCC(c2cc(Cl)ccc21)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)C(=O)N
CACTVS 3.385	NC(=O)N1CC[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CCN(c4c3cc(cc4)Cl)C(=O)N
CACTVS 3.385	NC(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14

Name:

(4R)-6-chloro-N~4~-(isoquinolin-4-yl)-3,4-dihydroquinoline-1,4(2H)-dicarboxamide

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).