BioLiP

PDB

BioLiP

PDB CCD ID:

BU6

Number of entries in BioLiP:

Chemical formula:

C14 H16 Cl F N4 O2 S

InChI:

InChI=1S/C14H16ClFN4O2S/c15-10-1-2-13(16)14(7-10)23(21,22)19-11-8-18-20(9-11)12-3-5-17-6-4-12/h1-2,7-9,12,17,19H,3-6H2

InChIKey:

XMUAZEINLRUFHP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(c(cc1Cl)S(=O)(=O)Nc2cnn(c2)C3CCNCC3)F
CACTVS 3.385	Fc1ccc(Cl)cc1[S](=O)(=O)Nc2cnn(c2)C3CCNCC3
ACDLabs 12.01	Clc1cc(c(F)cc1)S(=O)(=O)Nc2cn(nc2)C3CCNCC3

Name:

5-chloro-2-fluoro-N-[1-(4-piperidyl)pyrazol-4-yl]benzenesulfonamide

ZINC:

ZINC000098208708

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).