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- ChemComp-SV2: [{2-[(guanine-9-yl)methyl]propane-1,3-diyl}bis(oxymethylene)]bis(... -

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Basic information

EntryDatabase: PDB chemical components / ID: SV2
NameName: [{2-[(guanine-9-yl)methyl]propane-1,3-diyl}bis(oxymethylene)]bis(phosphonic acid)

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Chemical information

Composition
Formula: C11H19N5O9P2 / Number of atoms: 46 / Formula weight: 427.244 / Formal charge: 0
Others

4ijq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SV2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IJQ
History
Create componentFeb 20, 2013
Initial releaseMar 27, 2013
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=P(O)(O)COCC(COCP(=O)(O)O)Cn1c2NC(=NC(=O)c2nc1)N
CACTVS 3.370NC1=NC(=O)c2ncn(CC(COC[P](O)(O)=O)COC[P](O)(O)=O)c2N1
OpenEye OEToolkits 1.7.6c1nc2c(n1CC(COCP(=O)(O)O)COCP(=O)(O)O)NC(=NC2=O)N

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SMILES CANONICAL

CACTVS 3.370NC1=NC(=O)c2ncn(CC(COC[P](O)(O)=O)COC[P](O)(O)=O)c2N1
OpenEye OEToolkits 1.7.6c1nc2c(n1CC(COCP(=O)(O)O)COCP(=O)(O)O)NC(=NC2=O)N

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InChI

InChI 1.03InChI=1S/C11H19N5O9P2/c12-11-14-9-8(10(17)15-11)13-4-16(9)1-7(2-24-5-26(18,19)20)3-25-6-27(21,22)23/h4,7H,1-3,5-6H2,(H2,18,19,20)(H2,21,22,23)(H3,12,14,15,17)

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InChIKey

InChI 1.03VGXYLSOVNUSSKA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[{2-[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methyl]propane-1,3-diyl}bis(oxymethanediyl)]bis(phosphonic acid)
OpenEye OEToolkits 1.7.6[2-[(2-azanyl-6-oxidanylidene-3H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid

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PDB entries

Showing all 2 items

PDB-4ijq:
Human hypoxanthine-guanine phosphoribosyltransferase in complex with [(2-((Guanine-9H-yl)methyl)propane-1,3-diyl)bis(oxy)]bis(methylene))diphosphonic acid

PDB-6aps:
Trypanosoma brucei hypoxanthine guanine phosphoribosyltransferase in complex with [(2-((Guanine-9H-yl)methyl)propane-1,3 diyl)bis(oxy)]bis(methylene))diphosphonic acid

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