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- ChemComp-8GM: [(2R,3S,4R,5R)-5-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropuri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8GM
NameName: [(2R,3S,4R,5R)-5-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Synonyms: 8-oxoguanosine-5'-phosphate

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Chemical information

Composition
Formula: C10H14N5O9P / Number of atoms: 39 / Formula weight: 379.22 / Formal charge: 0
Others

5gg9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8GM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GG9
History
Create componentJun 17, 2016
Initial releaseApr 19, 2017
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / Nikkaji / 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

CACTVS 3.385NC1=NC2=C(NC(=O)N2[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C(=O)N1
OpenEye OEToolkits 2.0.5C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)O)O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385NC1=NC2=C(NC(=O)N2[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)N1
OpenEye OEToolkits 2.0.5C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)O)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C10H14N5O9P/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(24-8)1-23-25(20,21)22/h2,4-5,8,16-17H,1H2,(H,12,19)(H2,20,21,22)(H3,11,13,14,18)/t2-,4-,5-,8-/m1/s1

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InChIKey

InChI 1.03MDSQIQSLWQTQDK-UMMCILCDSA-N

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PDB entries

Showing all 2 items

PDB-5gg9:
Crystal structure of Mycobacterium smegmatis MutT1 in complex with 8-oxo-GTP, 8-oxo-GMP and pyrophosphate

PDB-5gga:
Crystal structure of Mycobacterium smegmatis MutT1 in complex with 8-oxo-GDP, 8-oxo-GMP and pyrophosphate

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