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- ChemComp-VT0: {[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosph... -

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Basic information

EntryDatabase: PDB chemical components / ID: VT0
NameName: {[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)

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Chemical information

Composition
Formula: C13H13N3O6P2S / Number of atoms: 38 / Formula weight: 401.271 / Formal charge: 0
Others

6c56

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VT0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C56
History
Create componentJan 16, 2018
Initial releaseSep 5, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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(P(=O)(O)O)Nc1nc(nc2c1ccs2)c3ccccc3
CACTVS 3.385O[P](O)(=O)C(Nc1nc(nc2sccc12)c3ccccc3)[P](O)(O)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2nc(c3ccsc3n2)NC(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)C(Nc1nc(nc2sccc12)c3ccccc3)[P](O)(O)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2nc(c3ccsc3n2)NC(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C13H13N3O6P2S/c17-23(18,19)13(24(20,21)22)16-11-9-6-7-25-12(9)15-10(14-11)8-4-2-1-3-5-8/h1-7,13H,(H,14,15,16)(H2,17,18,19)(H2,20,21,22)

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InChIKey

InChI 1.03OVNNLIKSDUSVRR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)
OpenEye OEToolkits 2.0.6[[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphono-methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-6c56:
Crystal structure of mutant human geranylgeranyl pyrophosphate synthase (Y246D) in its Apo form

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