IP2

D-MYO-INOSITOL-4,5-BISPHOSPHATE

Created:	1999-07-08
Last modified:	2011-06-04

Find Related PDB Entry
4 entries where IP2 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	6
Bond Count	34
Aromatic Bond Count	0

2D diagram of IP2

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	D-MYO-INOSITOL-4,5-BISPHOSPHATE
Systematic Name (OpenEye OEToolkits)	[(1R,2S,3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-cyclohexyl] dihydrogen phosphate
Formula	C₆ H₁₄ O₁₂ P₂
Molecular Weight	340.116
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(OC1C(O)C(O)C(O)C(O)C1OP(=O)(O)O)(O)O
SMILES	CACTVS	3.341	O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O
SMILES	OpenEye OEToolkits	1.5.0	C1(C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O
Canonical SMILES	CACTVS	3.341	O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O
Canonical SMILES	OpenEye OEToolkits	1.5.0	[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2+,3-,4-,5+,6+/m0/s1
InChIKey	InChI	1.03	MCKAJXMRULSUKI-UZAAGFTCSA-N

Related Resource References

Resource Name	Reference
PubChem	125004
ChEMBL	CHEMBL21825
ChEBI	CHEBI:18156

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.