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- ChemComp-6WC: [2-[(6-oxidanylidene-1~{H}-purin-9-yl)methyl]-3-(phosphonomethoxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6WC
NameName: [2-[(6-oxidanylidene-1~{H}-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid

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Chemical information

Composition
Formula: C11H18N4O9P2 / Number of atoms: 44 / Formula weight: 412.23 / Formal charge: 0
Others

5knx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6WC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KNX
History
Create componentJul 8, 2016
Initial releaseJul 19, 2017
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 3.385O[P](O)(=O)COCC(COC[P](O)(O)=O)Cn1cnc2C(=O)NC=Nc12
OpenEye OEToolkits 2.0.5c1nc2c(n1CC(COCP(=O)(O)O)COCP(=O)(O)O)N=CNC2=O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)COCC(COC[P](O)(O)=O)Cn1cnc2C(=O)NC=Nc12
OpenEye OEToolkits 2.0.5c1nc2c(n1CC(COCP(=O)(O)O)COCP(=O)(O)O)N=CNC2=O

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InChI

InChI 1.03InChI=1S/C11H18N4O9P2/c16-11-9-10(12-4-13-11)15(5-14-9)1-8(2-23-6-25(17,18)19)3-24-7-26(20,21)22/h4-5,8H,1-3,6-7H2,(H,12,13,16)(H2,17,18,19)(H2,20,21,22)

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InChIKey

InChI 1.03UAIJWVVEDWVBMI-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5[2-[(6-oxidanylidene-1~{H}-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid

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PDB entries

Showing all 1 items

PDB-5knx:
Crystal structure of E. coli hypoxanthine phosphoribosyltransferase in complexed with {[(2-[(Hypoxanthin-9H-yl)methyl]propane-1,3-diyl)bis(oxy)]bis- (methylene)}diphosphonic Acid

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