BioLiP

PDB

BioLiP

PDB CCD ID:

IOF

Number of entries in BioLiP:

Chemical formula:

C14 H11 F3 N2 O3 S

InChI:

InChI=1S/C14H11F3N2O3S/c15-11-5-8(6-12(16)13(11)17)7-19-14(20)9-1-3-10(4-2-9)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)

InChIKey:

DEHMSTGBNAXEGX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cc(F)c(F)c(F)c2
OpenEye OEToolkits 1.5.0	c1cc(ccc1C(=O)NCc2cc(c(c(c2)F)F)F)S(=O)(=O)N
ACDLabs 10.04	Fc1cc(cc(F)c1F)CNC(=O)c2ccc(cc2)S(=O)(=O)N

Name:

4-(AMINOSULFONYL)-N-[(3,4,5-TRIFLUOROPHENYL)METHYL]-BENZAMIDE

DrugBank:

DB02861

ZINC:

ZINC000003581205

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).