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- ChemComp-2O2: 1-{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-D-threo-pent... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2O2
NameName: 1-{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-[(E)-2-phosphonoethenyl]pyrimidine-2,4(1H,3H)-dione

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Chemical information

Composition
Formula: C18H20N2O11P2 / Number of atoms: 53 / Formula weight: 502.306 / Formal charge: 0
Others

4nop
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2O2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NOP
History
Create componentDec 12, 2013
Initial releaseSep 9, 2015
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)/C=C/C1=CN(C(=O)NC1=O)C4OC2C(OC(OC2)(c3ccccc3)P(=O)(O)O)C4
CACTVS 3.385O[P](O)(=O)C=CC1=CN([CH]2C[CH]3O[C](OC[CH]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)NC1=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2(OCC3C(O2)CC(O3)N4C=C(C(=O)NC4=O)C=CP(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)/C=C/C1=CN([C@H]2C[C@H]3O[C@](OC[C@H]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)NC1=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@]2(OC[C@@H]3[C@H](O2)C[C@@H](O3)N4C=C(C(=O)NC4=O)/C=C/P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C18H20N2O11P2/c21-16-11(6-7-32(23,24)25)9-20(17(22)19-16)15-8-13-14(30-15)10-29-18(31-13,33(26,27)28)12-4-2-1-3-5-12/h1-7,9,13-15H,8,10H2,(H,19,21,22)(H2,23,24,25)(H2,26,27,28)/b7-6+/t13-,14-,15-,18-/m1/s1

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InChIKey

InChI 1.03AYSYVLQGVXZPIY-OAIWFRFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-[(E)-2-phosphonoethenyl]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.7.6[(2R,4aR,6R,7aR)-6-[2,4-bis(oxidanylidene)-5-[(E)-2-phosphonoethenyl]pyrimidin-1-yl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid

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PDB entries

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Crystal structure of human cytosolic 5'(3')-deoxyribonucleotidase in complex with the inhibitor PB-PVU

PDB-4yik:
Crystal structure of human cytosolic 5'(3')-deoxyribonucleotidase in complex with the inhibitor PB-PVU

PDB-6g22:
Crystal structure of human mitochondrial 5'(3')-deoxyribonucleotidase in complex with the inhibitor PB-PEU

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