BioLiP

PDB

BioLiP

PDB CCD ID:

A1ECK

Number of entries in BioLiP:

Chemical formula:

C10 H12 F N O4 S

InChI:

InChI=1S/C10H12FNO4S/c1-17(15,16)12-9(10(13)14)6-7-2-4-8(11)5-3-7/h2-5,9,12H,6H2,1H3,(H,13,14)/t9-/m0/s1

InChIKey:

OTHZMSCWRIXEQX-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)N[C@@H](Cc1ccc(cc1)F)C(=O)O
CACTVS 3.385	C[S](=O)(=O)N[C@@H](Cc1ccc(F)cc1)C(O)=O
CACTVS 3.385	C[S](=O)(=O)N[CH](Cc1ccc(F)cc1)C(O)=O
OpenEye OEToolkits 2.0.7	CS(=O)(=O)NC(Cc1ccc(cc1)F)C(=O)O

Name:

(2S)-3-(4-fluorophenyl)-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).