BioLiP

PDB

BioLiP

PDB CCD ID:

JV9

Number of entries in BioLiP:

Chemical formula:

C17 H19 N5 O2

InChI:

InChI=1S/C17H19N5O2/c1-18-17-20-12-5-3-4-11(12)16(21-17)22-9-15(23)19-13-8-10(24-2)6-7-14(13)22/h6-8H,3-5,9H2,1-2H3,(H,19,23)(H,18,20,21)

InChIKey:

BRTSQLXTBUCXNF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)OC)CCC2
ACDLabs 12.01	CNc1nc2CCCc2c(n1)N1CC(=O)Nc2cc(ccc21)OC
CACTVS 3.385	CNc1nc2CCCc2c(n1)N3CC(=O)Nc4cc(OC)ccc34

Name:

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

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).