BioLiP

PDB

BioLiP

PDB CCD ID:

YJ4

Number of entries in BioLiP:

Chemical formula:

C18 H18 N6 O2

InChI:

InChI=1S/C18H18N6O2/c1-3-19-18-22-12-5-4-8-20-16(12)17(23-18)24-10-15(25)21-13-9-11(26-2)6-7-14(13)24/h4-9H,3,10H2,1-2H3,(H,21,25)(H,19,22,23)

InChIKey:

FLLCARSUVGNNTL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCNc1nc2cccnc2c(n1)N3CC(=O)Nc4c3ccc(c4)OC
CACTVS 3.385	CCNc1nc2cccnc2c(n1)N3CC(=O)Nc4cc(OC)ccc34
ACDLabs 12.01	CCNc1nc2cccnc2c(n1)N1CC(=O)Nc2cc(ccc21)OC

Name:

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

ChEMBL:

CHEMBL4871913

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).