BioLiP

PDB

BioLiP

PDB CCD ID:

5YD

Number of entries in BioLiP:

Chemical formula:

C20 H18 F N3 O3 S

InChI:

InChI=1S/C20H18FN3O3S/c21-18-7-9-19(10-8-18)28(26,27)24-14-15-3-5-17(6-4-15)20(25)23-13-16-2-1-11-22-12-16/h1-12,24H,13-14H2,(H,23,25)

InChIKey:

XVMFFIALWXXWPW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1cc(cnc1)CNC(=O)c2ccc(cc2)CNS(=O)(=O)c3ccc(cc3)F
CACTVS 3.385	Fc1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)NCc3cccnc3

Name:

4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethyl)benzamide

ZINC:

ZINC000006198410

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).