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- ChemComp-ITT: INOSINE 5'-TRIPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: ITT
NameName: inosine 5'-triphosphate / Synonyms: INOSINE TRIPHOSPHATE

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Chemical information

Composition
Formula: C10H15N4O14P3 / Number of atoms: 46 / Formula weight: 508.166 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: ITT
History
Create componentSep 1, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / HMDB / 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)OP(=O)(O)OCC3OC(n2cnc1c2ncnc1O)C(O)C3O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3c(O)ncnc23
OpenEye OEToolkits 1.5.0c1nc2c(c(n1)O)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)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[P](O)(O)=O)n2cnc3c(O)ncnc23
OpenEye OEToolkits 1.5.0c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O

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InChI

InChI 1.03InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(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,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

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InChIKey

InChI 1.03HAEJPQIATWHALX-KQYNXXCUSA-N

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SYSTEMATIC NAME

ACDLabs 10.049-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-9H-purin-6-ol
OpenEye OEToolkits 1.5.0[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxypurin-9-yl)oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

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PDB entries

Showing all 5 items

PDB-2dvo:
Structure of PH1917 protein with the complex of ITP from Pyrococcus horikoshii

PDB-2e5x:
Structure of nucleotide triphosphate pyrophosphatase from pyrococcus horikoshii OT3

PDB-2j4e:
THE ITP COMPLEX OF HUMAN INOSINE TRIPHOSPHATASE

PDB-2q16:
Structure of the E. coli inosine triphosphate pyrophosphatase RgdB in complex with ITP

PDB-6cze:
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with inosine triphosphate (ITP) - promiscuous binding mode with disordered nucleoside

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