BioLiP

PDB

BioLiP

PDB CCD ID:

KB4

Number of entries in BioLiP:

Chemical formula:

C16 H12 Cl N5 O2

InChI:

InChI=1S/C16H12ClN5O2/c1-24-9-4-5-12-11(7-9)19-13(23)8-22(12)15-14-10(3-2-6-18-14)20-16(17)21-15/h2-7H,8H2,1H3,(H,19,23)

InChIKey:

LHARPASIDWIFEJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc2c(c1)NC(=O)CN2c3c4c(cccn4)nc(n3)Cl
ACDLabs 12.01	n4c1cccnc1c(N2c3c(NC(=O)C2)cc(OC)cc3)nc4Cl
CACTVS 3.385	COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4cccnc34

Name:

4-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one

ChEMBL:

CHEMBL4520878

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).