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- ChemComp-SFV: [[[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: SFV
NameName: [[[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]methylphosphonic acid

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Chemical information

Composition
Formula: C10H18N3O12P3 / Number of atoms: 46 / Formula weight: 465.184 / Formal charge: 0
Others

6w2m

Type: non-polymer / PDB classification: HETAIN / Three letter code: SFV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W2M
History
Create componentMar 9, 2020
Initial releaseJul 22, 2020
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 3.385NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)O2
OpenEye OEToolkits 2.0.7C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)O2
OpenEye OEToolkits 2.0.7C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O

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InChI

InChI 1.03InChI=1S/C10H18N3O12P3/c11-8-1-2-13(10(15)12-8)9-3-6(14)7(24-9)4-23-28(21,22)25-27(19,20)5-26(16,17)18/h1-2,6-7,9,14H,3-5H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t6-,7+,9+/m0/s1

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InChIKey

InChI 1.03YHOBQJYELBYSJU-LKEWCRSYSA-N

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PDB entries

Showing all 1 items

PDB-6w2m:
Abortive ternary complex crystal structure of DNA polymerase Beta with 8OG-dC base pair at the primer terminus and flipped out dA

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