BioLiP

PDB

BioLiP

PDB CCD ID:

RQQ

Number of entries in BioLiP:

Chemical formula:

C17 H15 N3 O2

InChI:

InChI=1S/C17H15N3O2/c1-22-14-5-2-12(3-6-14)11-20-17(21)13-4-7-15-16(10-13)19-9-8-18-15/h2-10H,11H2,1H3,(H,20,21)

InChIKey:

CQHKQYSHFWCLKE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(CNC(=O)c2ccc3nccnc3c2)cc1
OpenEye OEToolkits 1.9.2	COc1ccc(cc1)CNC(=O)c2ccc3c(c2)nccn3
ACDLabs 12.01	O=C(c1cc2nccnc2cc1)NCc3ccc(OC)cc3

Name:

N-[(4-methoxyphenyl)methyl]quinoxaline-6-carboxamide

ChEMBL:

CHEMBL1456597

ZINC:

ZINC000000414746

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).