BioLiP

PDB

BioLiP

PDB CCD ID:

ISY

Number of entries in BioLiP:

Chemical formula:

C5 H12 O6 P2 S

InChI:

InChI=1S/C5H12O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)

InChIKey:

YLTQZUVQWVAPNP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(=C)CCSP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.7.0	CC(=C)CCS[P@@](=O)(O)OP(=O)(O)O
ACDLabs 12.01	O=P(O)(OP(=O)(O)SCCC(=C)\C)O
CACTVS 3.370	CC(=C)CCS[P](O)(=O)O[P](O)(O)=O

Name:

3-methylbut-3-enylsulfanyl(phosphonooxy)phosphinic acid;
Isopentyl S-Thiolodiphosphate

ChEMBL:

CHEMBL448120

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).