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- ChemComp-6W8: [(3~{S},4~{R})-4-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)pyrro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6W8
NameName: [(3~{S},4~{R})-4-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid
Synonyms: [3S,4R]-(4-(Guanin-9-yl)pyrrolidin-3-yl)oxymethanephosphonic acid

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Chemical information

Composition
Formula: C10H15N6O5P / Number of atoms: 37 / Formula weight: 330.237 / Formal charge: 0
Others

5knq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6W8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KNQ
History
Create componentJul 8, 2016
Modify synonymsJul 18, 2016
Initial releaseSep 20, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
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Details

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SMILES

CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3CNC[CH]3OC[P](O)(O)=O
OpenEye OEToolkits 2.0.5c1nc2c(n1C3CNCC3OCP(=O)(O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3CNC[C@@H]3OC[P](O)(O)=O
OpenEye OEToolkits 2.0.5c1nc2c(n1[C@@H]3CNC[C@@H]3OCP(=O)(O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C10H15N6O5P/c11-10-14-8-7(9(17)15-10)13-3-16(8)5-1-12-2-6(5)21-4-22(18,19)20/h3,5-6,12H,1-2,4H2,(H2,18,19,20)(H3,11,14,15,17)/t5-,6+/m1/s1

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InChIKey

InChI 1.03LMOOKHOOULQCAZ-RITPCOANSA-N

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PDB entries

Showing all 1 items

PDB-5knq:
Crystal structure of Mycobacterium tuberculosis hypoxanthine guanine phosphoribosyltransferase in complex with [3S,4R]-(4-(Guanin-9-yl)pyrrolidin-3-yl)oxymethanephosphonic acid and pyrophosphate

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