BioLiP

PDB

BioLiP

PDB CCD ID:

A1IBP

Number of entries in BioLiP:

Chemical formula:

C15 H16 F2 N2 O2 S

InChI:

InChI=1S/C15H16F2N2O2S/c1-19(10-15(18)11-5-3-2-4-6-11)22(20,21)14-8-12(16)7-13(17)9-14/h2-9,15H,10,18H2,1H3/t15-/m0/s1

InChIKey:

FNCHZOWWNSAAOH-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(CC(c1ccccc1)N)S(=O)(=O)c2cc(cc(c2)F)F
CACTVS 3.385	CN(C[CH](N)c1ccccc1)[S](=O)(=O)c2cc(F)cc(F)c2
CACTVS 3.385	CN(C[C@H](N)c1ccccc1)[S](=O)(=O)c2cc(F)cc(F)c2
OpenEye OEToolkits 2.0.7	CN(C[C@@H](c1ccccc1)N)S(=O)(=O)c2cc(cc(c2)F)F

Name:

~{N}-[(2~{R})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-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).