IDP

INOSINE-5'-DIPHOSPHATE

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

Find Related PDB Entry
6 entries where IDP 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	41
Chiral Atom Count	5
Bond Count	43
Aromatic Bond Count	5

2D diagram of IDP

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	INOSINE-5'-DIPHOSPHATE
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
Formula	C₁₀ H₁₄ N₄ O₁₁ P₂
Molecular Weight	428.186
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=CNC1=O)C(O)C3O
SMILES	CACTVS	3.341	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
SMILES	OpenEye OEToolkits	1.5.0	c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=CNC2=O
Canonical SMILES	CACTVS	3.341	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)O)O)N=CNC2=O
InChI	InChI	1.03	InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey	InChI	1.03	JPXZQMKKFWMMGK-KQYNXXCUSA-N

Related Resource References

Resource Name	Reference
PubChem	6831, 135398651, 5280321
ChEMBL	CHEMBL1233551
ChEBI	CHEBI:17808

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.