BioLiP

PDB

BioLiP

PDB CCD ID:

A1IBQ

Number of entries in BioLiP:

Chemical formula:

C14 H14 F2 N2 O2 S

InChI:

InChI=1S/C14H14F2N2O2S/c15-11-6-12(16)8-13(7-11)21(19,20)18-9-14(17)10-4-2-1-3-5-10/h1-8,14,18H,9,17H2/t14-/m1/s1

InChIKey:

FPOUFZSSRLIPGZ-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(CNS(=O)(=O)c2cc(cc(c2)F)F)N
CACTVS 3.385	N[CH](CN[S](=O)(=O)c1cc(F)cc(F)c1)c2ccccc2
CACTVS 3.385	N[C@H](CN[S](=O)(=O)c1cc(F)cc(F)c1)c2ccccc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@@H](CNS(=O)(=O)c2cc(cc(c2)F)F)N

Name:

~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)benzenesulfonamide

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).