BioLiP

PDB

BioLiP

PDB CCD ID:

LZ7

Number of entries in BioLiP:

Chemical formula:

C12 H11 F N4 O2

InChI:

InChI=1S/C12H11FN4O2/c1-7(18)15-10-6-14-17-11(10)12(19)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,17)(H,15,18)(H,16,19)

InChIKey:

CWQKPKYIMQTGJK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(Nc1c(nnc1)C(=O)Nc2ccc(F)cc2)C
CACTVS 3.341	CC(=O)Nc1c[nH]nc1C(=O)Nc2ccc(F)cc2
OpenEye OEToolkits 1.5.0	CC(=O)Nc1c[nH]nc1C(=O)Nc2ccc(cc2)F

Name:

4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

ChEMBL:

CHEMBL456163

DrugBank:

DB08136

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).