BioLiP

PDB

BioLiP

PDB CCD ID:

K5H

Number of entries in BioLiP:

Chemical formula:

C6 H10 F3 N O4 S

InChI:

InChI=1S/C6H10F3NO4S/c7-6(8,9)5(13,14)2-15-1-3(10)4(11)12/h3,13-14H,1-2,10H2,(H,11,12)/t3-/m0/s1

InChIKey:

XESGJTIYWUVVAW-VKHMYHEASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C(C(C(=O)O)N)SCC(C(F)(F)F)(O)O
CACTVS 3.385	N[CH](CSCC(O)(O)C(F)(F)F)C(O)=O
OpenEye OEToolkits 2.0.7	C([C@@H](C(=O)O)N)SCC(C(F)(F)F)(O)O
CACTVS 3.385	N[C@@H](CSCC(O)(O)C(F)(F)F)C(O)=O

Name:

(2~{R})-2-azanyl-3-[3,3,3-tris(fluoranyl)-2,2-bis(oxidanyl)propyl]sulfanyl-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).