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- ChemComp-RQ2: Ganciclovir triphosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: RQ2
NameName: Ganciclovir triphosphate
Synonyms: [[(2~{R})-2-[(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)methoxy]-3-oxidanyl-propoxy]-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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Chemical information

Composition
Formula: C9H16N5O13P3 / Number of atoms: 46 / Formula weight: 495.17 / Formal charge: 0
Others

7aom

Type: non-polymer / PDB classification: HETAIN / Three letter code: RQ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AOM
History
Create componentOct 15, 2020
Modify synonymsMar 1, 2021
Initial releaseJun 2, 2021
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 3.385NC1=Nc2n(CO[CH](CO)CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 2.0.7c1nc2c(n1COC(CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2n(CO[C@H](CO)CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 2.0.7c1nc2c(n1CO[C@H](CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C9H16N5O13P3/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-24-5(1-15)2-25-29(20,21)27-30(22,23)26-28(17,18)19/h3,5,15H,1-2,4H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,10,12,13,16)/t5-/m1/s1

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InChIKey

InChI 1.03OBABDJMYPMAQEP-RXMQYKEDSA-N

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PDB entries

Showing all 1 items

PDB-7aom:
Structure of NUDT15 in complex with Ganciclovir triphosphate

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