BioLiP

PDB

BioLiP

PDB CCD ID:

A1IBO

Number of entries in BioLiP:

Chemical formula:

C18 H20 F2 N2 O2 S

InChI:

InChI=1S/C18H20F2N2O2S/c1-12(2)13-5-4-6-14(7-13)18(21)11-22(3)25(23,24)17-9-15(19)8-16(20)10-17/h4-10,18H,1,11,21H2,2-3H3/t18-/m0/s1

InChIKey:

UBWQUDPTHTZTJA-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=C)c1cccc(c1)[C@H](CN(C)S(=O)(=O)c2cc(cc(c2)F)F)N
CACTVS 3.385	CN(C[CH](N)c1cccc(c1)C(C)=C)[S](=O)(=O)c2cc(F)cc(F)c2
CACTVS 3.385	CN(C[C@H](N)c1cccc(c1)C(C)=C)[S](=O)(=O)c2cc(F)cc(F)c2
OpenEye OEToolkits 2.0.7	CC(=C)c1cccc(c1)C(CN(C)S(=O)(=O)c2cc(cc(c2)F)F)N

Name:

~{N}-[(2~{R})-2-azanyl-2-(3-prop-1-en-2-ylphenyl)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).