BioLiP

PDB

BioLiP

PDB CCD ID:

IS3

Number of entries in BioLiP:

Chemical formula:

C5 H14 O6 P2 S

InChI:

InChI=1S/C5H14O6P2S/c1-5(2)3-4-10-12(6,7)11-13(8,9)14/h5H,3-4H2,1-2H3,(H,6,7)(H2,8,9,14)

InChIKey:

JPPCYMVZXKAWTF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 11.02	O=P(O)(OP(=O)(OCCC(C)C)O)S
CACTVS 3.352	CC(C)CCO[P](O)(=O)O[P](O)(S)=O
OpenEye OEToolkits 1.7.0	CC(C)CCOP(=O)(O)OP(=O)(O)S
OpenEye OEToolkits 1.7.0	CC(C)CCO[P@@](=O)(O)O[P@](=O)(O)S

Name:

Isopentenyl Diphosphate Beta-S;
O-(3-methylbutyl) trihydrogen thiodiphosphate

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).