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- ChemComp-QTP: 3-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: QTP
NameName: 3-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7-methyl-3H-imidazo[4,5-b]pyridine

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Chemical information

Composition
Formula: C12H18N3O12P3 / Number of atoms: 48 / Formula weight: 489.206 / Formal charge: 0
Others

4e3s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QTP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E3S
History
Create componentMar 29, 2012
External linksUniChem / ChemSpider / PubChem / 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 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ccnc12)C)CC3O
CACTVS 3.370Cc1ccnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.6Cc1ccnc2c1ncn2C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.370Cc1ccnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.6Cc1ccnc2c1ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C12H18N3O12P3/c1-7-2-3-13-12-11(7)14-6-15(12)10-4-8(16)9(25-10)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,6,8-10,16H,4-5H2,1H3,(H,20,21)(H,22,23)(H2,17,18,19)/t8-,9+,10+/m0/s1

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InChIKey

InChI 1.03LSFMZRZQGVHWHK-IVZWLZJFSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7-methyl-3H-imidazo[4,5-b]pyridine
OpenEye OEToolkits 1.7.6[[(2R,3S,5R)-5-(7-methylimidazo[4,5-b]pyridin-3-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4e3s:
RB69 DNA Polymerase Ternary Complex with dQTP Opposite dT

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