4MY

Myo inositol 3,4,5,6 tetrakisphosphate

Created:	2012-06-12
Last modified:	2012-06-12

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1 entries where 4MY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	6
Bond Count	44
Aromatic Bond Count	0

2D diagram of 4MY

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Chemical Component Summary
Name	Myo inositol 3,4,5,6 tetrakisphosphate
Systematic Name (OpenEye OEToolkits)	[(1S,2R,3S,4S,5R,6R)-2,3-bis(oxidanyl)-4,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate
Formula	C₆ H₁₆ O₁₈ P₄
Molecular Weight	500.075
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(OC1C(OP(=O)(O)O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O
SMILES	CACTVS	3.370	O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.7.6	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
Canonical SMILES	CACTVS	3.370	O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
InChI	InChI	1.03	InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1
InChIKey	InChI	1.03	MRVYFOANPDTYBY-UZAAGFTCSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL23050
PubChem	121920
ChEMBL	CHEMBL23050
ChEBI	CHEBI:15844

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.