I3S

(1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL

Created:	2005-03-21
Last modified:	2011-06-04

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2 entries where I3S is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	6
Bond Count	39
Aromatic Bond Count	0

2D diagram of I3S

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Chemical Component Summary
Name	(1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL
Systematic Name (OpenEye OEToolkits)	[(1S,2S,3S,4R,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate
Formula	C₆ H₁₅ O₁₅ P₃
Molecular Weight	420.096
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O)(O)O
SMILES	CACTVS	3.341	O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.5.0	C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
Canonical SMILES	CACTVS	3.341	O[C@@H]1[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O)[C@H]1O[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	[C@H]1([C@H]([C@@H]([C@H]([C@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
InChI	InChI	1.03	InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1
InChIKey	InChI	1.03	MMWCIQZXVOZEGG-MLQGYMEPSA-N

Drug Info: DrugBank

DrugBank ID	DB01729
Name	1D-myo-inositol 1,3,4-trisphosphate
Groups	experimental
Synonyms	D-myo-Inositol 1,3,4-trisphosphate Inositol 1,3,4-trisphosphate 1D-myo-inositol 1,3,4-trisphosphate (1S,3S,4S)-1,3,4-triphospho-myo-inositol
Categories	Alcohols Carbohydrates Sugar Alcohols Sugar Phosphates

Related Resource References

Resource Name	Reference
PubChem	439455
ChEMBL	CHEMBL329137
ChEBI	CHEBI:18228

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.