BioLiP

PDB

BioLiP

PDB CCD ID:

A1ECL

Number of entries in BioLiP:

Chemical formula:

C10 H11 F2 N O4 S

InChI:

InChI=1S/C10H11F2NO4S/c1-18(16,17)13-9(10(14)15)4-6-2-7(11)5-8(12)3-6/h2-3,5,9,13H,4H2,1H3,(H,14,15)/t9-/m0/s1

InChIKey:

UXXLXWJYRQANGY-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)N[CH](Cc1cc(F)cc(F)c1)C(O)=O
CACTVS 3.385	C[S](=O)(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(O)=O
OpenEye OEToolkits 2.0.7	CS(=O)(=O)N[C@@H](Cc1cc(cc(c1)F)F)C(=O)O
OpenEye OEToolkits 2.0.7	CS(=O)(=O)NC(Cc1cc(cc(c1)F)F)C(=O)O

Name:

(2S)-3-[3,5-bis(fluoranyl)phenyl]-2-(methylsulfonylamino)propanoic acid

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).