BioLiP

PDB

BioLiP

PDB CCD ID:

LFY

Number of entries in BioLiP:

Chemical formula:

C13 H14 F N3 O

InChI:

InChI=1S/C13H14FN3O/c1-2-17-8-12(16-9-17)13(18)15-7-10-3-5-11(14)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,15,18)

InChIKey:

IQYMOCPZCUBALG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCn1cc(nc1)C(=O)NCc2ccc(cc2)F
ACDLabs 12.01	n2(cnc(C(NCc1ccc(F)cc1)=O)c2)CC
CACTVS 3.385	CCn1cnc(c1)C(=O)NCc2ccc(F)cc2

Name:

1-ethyl-N-[(4-fluorophenyl)methyl]-1H-imidazole-4-carboxamide

ChEMBL:

CHEMBL5027263

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).