BioLiP

PDB

BioLiP

PDB CCD ID:

JVI

Number of entries in BioLiP:

Chemical formula:

C18 H21 N5 O2

InChI:

InChI=1S/C18H21N5O2/c1-3-19-18-21-13-6-4-5-12(13)17(22-18)23-10-16(24)20-14-9-11(25-2)7-8-15(14)23/h7-9H,3-6,10H2,1-2H3,(H,20,24)(H,19,21,22)

InChIKey:

CQVSFRQJOZPSGM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCNc1nc2CCCc2c(n1)N1CC(=O)Nc2cc(ccc21)OC
CACTVS 3.385	CCNc1nc2CCCc2c(n1)N3CC(=O)Nc4cc(OC)ccc34
OpenEye OEToolkits 2.0.7	CCNc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)OC)CCC2

Name:

4-[2-(ethylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-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).