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BioLiP

PDB CCD ID: IS3
Number of entries in BioLiP: 2
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:
SoftwareSMILES
ACDLabs 11.02O=P(O)(OP(=O)(OCCC(C)C)O)S
CACTVS 3.352CC(C)CCO[P](O)(=O)O[P](O)(S)=O
OpenEye OEToolkits 1.7.0CC(C)CCOP(=O)(O)OP(=O)(O)S
OpenEye OEToolkits 1.7.0CC(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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