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- ChemComp-IDP: INOSINE-5'-DIPHOSPHATE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: IDP
NameName: inosine-5'-diphosphate

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Chemical information

Composition
Formula: C10H14N4O11P2 / Number of atoms: 41 / Formula weight: 428.186 / Formal charge: 0
Others

1mrd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IDP / Model coordinates PDB-ID: 1MRD
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / CompTox / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=CNC1=O)C(O)C3O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=CNC2=O

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SMILES CANONICAL

CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)O)O)N=CNC2=O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03JPXZQMKKFWMMGK-KQYNXXCUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04inosine 5'-(trihydrogen diphosphate)
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate

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PDB entries

Showing all 6 items

PDB-1mrd:
PREPARATION, CHARACTERIZATION AND CRYSTALLIZATION OF AN ANTIBODY FAB FRAGMENT THAT RECOGNIZES RNA. CRYSTAL STRUCTURES OF NATIVE FAB AND THREE FAB-MONONUCLEOTIDE COMPLEXES

PDB-6tzx:
Crystal Structure of Fungal RNA Kinase

PDB-6xpu:
Nucleoside Diphosphate Kinase from Aspergillus fumgiatus Af293 bound to IDP

PDB-7em1:
Crystal structure of the PI5P4Kbeta-ITP complex

PDB-7em4:
Crystal structure of the PI5P4Kbeta F205L-ITP complex

PDB-7em6:
Crystal structure of the PI5P4Kbeta N203D-ITP complex

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