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- ChemComp-CZU: [[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-... -

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Basic information

EntryDatabase: PDB chemical components / ID: CZU
NameName: [[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Synonyms: Inosine-5'-triphosphate

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Chemical information

Composition
Formula: C10H15N4O14P3 / Number of atoms: 46 / Formula weight: 508.166 / Formal charge: 0
Others

6k49
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CZU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6K49
History
Create componentMay 24, 2019
Modify synonymsMar 23, 2022
Initial releaseMar 30, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
OpenEye OEToolkits 2.0.7c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=CNC2=O

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SMILES CANONICAL

CACTVS 3.385O[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)NC=Nc23
OpenEye OEToolkits 2.0.7c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=CNC2=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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PDB entries

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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

PDB-8g8h:
Crystal structure of human DNA polymerase eta incorporating ITP across dC

PDB-8g8j:
Crystal structure of human DNA polymerase eta incorporating ITP across dT

PDB-8gbf:
Crystal structure of human DNA polymerase eta incorporating syn-ITP across dT

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