BioLiP

PDB

BioLiP

PDB CCD ID:

A1EHU

Number of entries in BioLiP:

Chemical formula:

C19 H15 F N4 O2

InChI:

InChI=1S/C19H15FN4O2/c1-26-19(25)15-16-18(23-14-5-3-2-4-13(14)22-16)24(17(15)21)10-11-6-8-12(20)9-7-11/h2-9H,10,21H2,1H3

InChIKey:

ZIRBXDWXWABLAI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1c(N)n(Cc2ccc(F)cc2)c3nc4ccccc4nc13
OpenEye OEToolkits 2.0.7	COC(=O)c1c2c(nc3ccccc3n2)n(c1N)Cc4ccc(cc4)F

Name:

methyl 2-azanyl-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

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).