BioLiP

PDB

BioLiP

PDB CCD ID:

KQS

Number of entries in BioLiP:

Chemical formula:

C18 H18 F N3 O2

InChI:

InChI=1S/C18H18FN3O2/c1-11(13-4-2-3-5-14(13)19)8-17(23)20-10-12-6-7-15-16(9-12)22-18(24)21-15/h2-7,9,11H,8,10H2,1H3,(H,20,23)(H2,21,22,24)/t11-/m0/s1

InChIKey:

JYQMTEASQYBLAO-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(CC(=O)NCc1ccc2c(c1)NC(=O)N2)c3ccccc3F
OpenEye OEToolkits 1.7.6	C[C@@H](CC(=O)NCc1ccc2c(c1)NC(=O)N2)c3ccccc3F
CACTVS 3.385	C[C@@H](CC(=O)NCc1ccc2NC(=O)Nc2c1)c3ccccc3F
CACTVS 3.385	C[CH](CC(=O)NCc1ccc2NC(=O)Nc2c1)c3ccccc3F

Name:

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

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).