BioLiP

PDB

BioLiP

PDB CCD ID:

FYC

Number of entries in BioLiP:

Chemical formula:

C18 H16 F N3 O2

InChI:

InChI=1S/C18H16FN3O2/c1-11(8-13-4-2-3-5-14(13)19)17(23)20-10-12-6-7-15-16(9-12)22-18(24)21-15/h2-9H,10H2,1H3,(H,20,23)(H2,21,22,24)/b11-8+

InChIKey:

MNPHMLQQNDWSRS-DHZHZOJOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(=Cc1ccccc1F)C(=O)NCc2ccc3c(c2)NC(=O)N3
OpenEye OEToolkits 1.7.6	C/C(=C\c1ccccc1F)/C(=O)NCc2ccc3c(c2)NC(=O)N3
CACTVS 3.385	CC(=C\c1ccccc1F)/C(=O)NCc2ccc3NC(=O)Nc3c2
CACTVS 3.385	CC(=Cc1ccccc1F)C(=O)NCc2ccc3NC(=O)Nc3c2

Name:

3-(2-fluorophenyl)-2-methyl-N-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)methyl)acrylamide

ChEMBL:

CHEMBL4591890

ZINC:

ZINC000263620752

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).