BioLiP

PDB

BioLiP

PDB CCD ID:

Y5L

Number of entries in BioLiP:

Chemical formula:

C16 H15 Cl N4 O2

InChI:

InChI=1S/C16H15ClN4O2/c1-23-9-5-6-13-12(7-9)18-14(22)8-21(13)15-10-3-2-4-11(10)19-16(17)20-15/h5-7H,2-4,8H2,1H3,(H,18,22)

InChIKey:

JFFNCFQJSOVJEN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4CCCc34
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1)NC(=O)CN2c3c4c(nc(n3)Cl)CCC4
ACDLabs 12.01	c1(Cl)nc4c(c(n1)N3c2ccc(cc2NC(=O)C3)OC)CCC4

Name:

4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one

ChEMBL:

CHEMBL4879163

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).