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- ChemComp-VVC: 4-azanyl-1-[(2~{R},4~{S},5~{R})-5-ethynyl-5-(hydroxymethyl)-4-oxi... -

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Basic information

EntryDatabase: PDB chemical components / ID: VVC
NameName: 4-azanyl-1-[(2~{R},4~{S},5~{R})-5-ethynyl-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one

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Chemical information

Composition
Formula: C11H13N3O4 / Number of atoms: 31 / Formula weight: 251.239 / Formal charge: 0
Others

8ooj

Type: non-polymer / PDB classification: HETAIN / Three letter code: VVC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8OOJ
History
Create componentApr 5, 2023
Initial releaseDec 20, 2023
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)[C](CO)(O2)C#C
OpenEye OEToolkits 2.0.7C#CC1(C(CC(O1)N2C=CC(=NC2=O)N)O)CO

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@](CO)(O2)C#C
OpenEye OEToolkits 2.0.7C#C[C@]1([C@H](C[C@@H](O1)N2C=CC(=NC2=O)N)O)CO

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InChI

InChI 1.06InChI=1S/C11H13N3O4/c1-2-11(6-15)7(16)5-9(18-11)14-4-3-8(12)13-10(14)17/h1,3-4,7,9,15-16H,5-6H2,(H2,12,13,17)/t7-,9+,11+/m0/s1

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InChIKey

InChI 1.06MSPJPGIGNWYLAC-JVUFJMBOSA-N

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PDB entries

Showing all 1 items

PDB-8ooj:
Crystal structure of dCK C4S-S74E mutant in complex with EdC and UDP

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