IS3

Isopentenyl Diphosphate Beta-S

Created:	2009-10-21
Last modified:	2021-03-01

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1 entries where IS3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	0
Bond Count	27
Aromatic Bond Count	0

2D diagram of IS3

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Chemical Component Summary
Name	Isopentenyl Diphosphate Beta-S
Synonyms	O-(3-methylbutyl) trihydrogen thiodiphosphate
Systematic Name (OpenEye OEToolkits)	[hydroxy(3-methylbutoxy)phosphoryl]oxy-sulfanyl-phosphinic acid
Formula	C₅ H₁₄ O₆ P₂ S
Molecular Weight	264.174
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=P(O)(OP(=O)(OCCC(C)C)O)S
SMILES	CACTVS	3.352	CC(C)CCO[P](O)(=O)O[P](O)(S)=O
SMILES	OpenEye OEToolkits	1.7.0	CC(C)CCOP(=O)(O)OP(=O)(O)S
Canonical SMILES	CACTVS	3.352	CC(C)CCO[P](O)(=O)O[P](O)(S)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC(C)CCO[P@@](=O)(O)O[P@](=O)(O)S
InChI	InChI	1.03	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	InChI	1.03	JPPCYMVZXKAWTF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	137349561, 49867158

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.