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- ChemComp-45T: {[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 45T
NameName: {[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)

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Chemical information

Composition
Formula: C12H21N5O9P2 / Number of atoms: 49 / Formula weight: 441.271 / Formal charge: 0
Others

4rhu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 45T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RHU
History
Create componentMar 17, 2015
Initial releaseMay 20, 2015
External linksUniChem / ChemSpider / 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

ACDLabs 12.01O=P(O)(O)CCOCC(Cn2c1N=C(N)NC(c1nc2)=O)OCCP(O)(O)=O
CACTVS 3.385NC1=Nc2n(C[CH](COCC[P](O)(O)=O)OCC[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 1.7.6c1nc2c(n1CC(COCCP(=O)(O)O)OCCP(=O)(O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2n(C[C@@H](COCC[P](O)(O)=O)OCC[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 1.7.6c1nc2c(n1C[C@@H](COCCP(=O)(O)O)OCCP(=O)(O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-7-17(10)5-8(26-2-4-28(22,23)24)6-25-1-3-27(19,20)21/h7-8H,1-6H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m0/s1

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InChIKey

InChI 1.03KFMQQVHVLQIQPE-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)
OpenEye OEToolkits 1.7.62-[(2S)-1-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic acid

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PDB entries

Showing all 3 items

PDB-4rhu:
Crystal structures of Mycobacterium tuberculosis 6-oxopurine phosphoribosyltransferase which is a potential target for drug development against this disease

PDB-6apt:
Trypanosoma brucei hypoxanthine guanine phosphoribosyltransferase in complex with {[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)

PDB-6aqo:
Crystal structure of hypoxanthine-guanine-xanthine phosphorybosyltranferase in complex with {[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)

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