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- ChemComp-2IU: [[(2R,3S,5R)-5-[5-(1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrim... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2IU
NameName: [[(2R,3S,5R)-5-[5-(1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Synonyms: BFdUTP

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Chemical information

Composition
Formula: C17H19N2O15P3 / Number of atoms: 56 / Formula weight: 584.258 / Formal charge: 0
Others

7owf

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2IU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OWF
History
Create componentJun 21, 2021
Modify synonymsJun 22, 2022
Initial releaseJun 29, 2022
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 3.385O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3oc4ccccc4c3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(o2)C3=CN(C(=O)NC3=O)C4CC(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3oc4ccccc4c3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(o2)C3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C17H19N2O15P3/c20-11-6-15(32-14(11)8-30-36(26,27)34-37(28,29)33-35(23,24)25)19-7-10(16(21)18-17(19)22)13-5-9-3-1-2-4-12(9)31-13/h1-5,7,11,14-15,20H,6,8H2,(H,26,27)(H,28,29)(H,18,21,22)(H2,23,24,25)/t11-,14+,15+/m0/s1

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InChIKey

InChI 1.03VGLLIBLXYZHTBF-NILFDRSVSA-N

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PDB entries

Showing all 1 items

PDB-7owf:
KlenTaq DNA polymerase in a ternary complex with primer/template and the fluorescent nucleotide analog BFdUTP

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