BioLiP

PDB

BioLiP

PDB CCD ID:

F3P

Number of entries in BioLiP:

Chemical formula:

C10 H23 F O7 P2

InChI:

InChI=1S/C10H23FO7P2/c1-8(2)6-5-7-10(4,9(3)11)17-20(15,16)18-19(12,13)14/h8-9H,5-7H2,1-4H3,(H,15,16)(H2,12,13,14)/t9?,10-/m0/s1

InChIKey:

JUOIVVAWJCVSPX-AXDSSHIGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)CCC[C@@](C)(C(C)F)O[P@@](=O)(O)OP(=O)(O)O
CACTVS 3.341	CC(C)CCC[C](C)(O[P](O)(=O)O[P](O)(O)=O)[CH](C)F
CACTVS 3.341	CC(C)CCC[C@](C)(O[P@](O)(=O)O[P](O)(O)=O)[C@H](C)F
OpenEye OEToolkits 1.5.0	CC(C)CCCC(C)(C(C)F)OP(=O)(O)OP(=O)(O)O
ACDLabs 10.04	O=P(OP(=O)(OC(C(F)C)(C)CCCC(C)C)O)(O)O

Name:

(1S)-1-[(1S)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL TRIHYDROGEN DIPHOSPHATE;
2-FLUOROLINALYL DIPHOSPHATE

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).