BioLiP

PDB

BioLiP

PDB CCD ID:

3H6

Number of entries in BioLiP:

Chemical formula:

C17 H12 F N5 O

InChI:

InChI=1S/C17H12FN5O/c18-11-7-5-10(6-8-11)15-12(9-19-23-15)16(24)22-17-20-13-3-1-2-4-14(13)21-17/h1-9H,(H,19,23)(H2,20,21,22,24)

InChIKey:

NATFUWRFXYXTFK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc4ccc(c1nncc1C(=O)Nc3nc2ccccc2n3)cc4
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)[nH]c(n2)NC(=O)c3c[nH]nc3c4ccc(cc4)F
CACTVS 3.385	Fc1ccc(cc1)c2n[nH]cc2C(=O)Nc3[nH]c4ccccc4n3

Name:

N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide

ZINC:

ZINC000012532121

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).