BioLiP

PDB

BioLiP

PDB CCD ID:

US0

Number of entries in BioLiP:

Chemical formula:

C16 H17 F2 N5 O2

InChI:

InChI=1S/C16H17F2N5O2/c17-10-5-9(6-11(18)7-10)15(24)22-13-8-20-23-14(13)16(25)21-12-1-3-19-4-2-12/h5-8,12,19H,1-4H2,(H,20,23)(H,21,25)(H,22,24)

InChIKey:

NIHAFOURWLZLFN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cc(cc1F)F)C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3
CACTVS 3.385	Fc1cc(F)cc(c1)C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3

Name:

4-[[3,5-bis(fluoranyl)phenyl]carbonylamino]-~{N}-piperidin-4-yl-1~{H}-pyrazole-3-carboxamide

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).