BioLiP

PDB

BioLiP

PDB CCD ID:

A1AYP

Number of entries in BioLiP:

Chemical formula:

C12 H11 F N2 O

InChI:

InChI=1S/C12H11FN2O/c13-10-5-3-9(4-6-10)8-15-12(16)11-2-1-7-14-11/h1-7,14H,8H2,(H,15,16)

InChIKey:

ISDNXPQCMNXNMI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(CNC(=O)c2[nH]ccc2)cc1
ACDLabs 12.01	O=C(NCc1ccc(F)cc1)c1ccc[NH]1
OpenEye OEToolkits 2.0.7	c1cc([nH]c1)C(=O)NCc2ccc(cc2)F

Name:

N-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide

ChEMBL:

CHEMBL366390

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).