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- ChemComp-6W7: [(3~{S},4~{R})-4-(6-oxidanylidene-1~{H}-purin-9-yl)pyrrolidin-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6W7
NameName: [(3~{S},4~{R})-4-(6-oxidanylidene-1~{H}-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid
Synonyms: [3S,4R]-(4-(Hypoxanthin-9-yl)pyrrolidin-3-yl)-oxymethanephosphonic acid

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Chemical information

Composition
Formula: C10H14N5O5P / Number of atoms: 35 / Formula weight: 315.222 / Formal charge: 0
Others

5knp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6W7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KNP
History
Create componentJul 8, 2016
Modify synonymsJul 18, 2016
Initial releaseSep 20, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385O[P](O)(=O)CO[CH]1CNC[CH]1n2cnc3C(=O)NC=Nc23
OpenEye OEToolkits 2.0.5c1nc2c(n1C3CNCC3OCP(=O)(O)O)N=CNC2=O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)CO[C@H]1CNC[C@H]1n2cnc3C(=O)NC=Nc23
OpenEye OEToolkits 2.0.5c1nc2c(n1[C@@H]3CNC[C@@H]3OCP(=O)(O)O)N=CNC2=O

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InChI

InChI 1.03InChI=1S/C10H14N5O5P/c16-10-8-9(12-3-13-10)15(4-14-8)6-1-11-2-7(6)20-5-21(17,18)19/h3-4,6-7,11H,1-2,5H2,(H,12,13,16)(H2,17,18,19)/t6-,7+/m1/s1

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InChIKey

InChI 1.03YFBRPISOXMPUHB-RQJHMYQMSA-N

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PDB entries

Showing all 1 items

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

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