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- ChemComp-0R7: [[(2S,5R)-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-oxidanylid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0R7
NameName: [[(2S,5R)-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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Chemical information

Composition
Formula: C19H20N3O12P3 / Number of atoms: 57 / Formula weight: 575.296 / Formal charge: 0
Others

4elv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0R7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ELV
History
Create componentApr 27, 2012
Initial releaseApr 24, 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

CACTVS 3.370NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.6C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)C3CCC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.370NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C@H]3CC[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.6C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)[C@H]3CC[C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C19H20N3O12P3/c1-2-13-3-5-14(6-4-13)7-8-15-11-22(19(23)21-18(15)20)17-10-9-16(32-17)12-31-36(27,28)34-37(29,30)33-35(24,25)26/h1,3-6,11,16-17H,9-10,12H2,(H,27,28)(H,29,30)(H2,20,21,23)(H2,24,25,26)/t16-,17+/m0/s1

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InChIKey

InChI 1.03PROFTMDIPXHDEG-DLBZAZTESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6[[(2S,5R)-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4elv:
Snapshot of the large fragment of DNA polymerase I from Thermus Aquaticus processing modified pyrimidines

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