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- ChemComp-YL2: ({[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}metha... -

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Basic information

EntryDatabase: PDB chemical components / ID: YL2
NameName: ({[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid)

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Chemical information

Composition
Formula: C16H17N3O6P2S / Number of atoms: 45 / Formula weight: 441.335 / Formal charge: 0
Others

4jvk
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YL2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JVK
History
Create componentApr 2, 2013
Initial releaseJan 1, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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(Nc1ncnc2sc(cc12)c3ccc(cc3)C4CC4)P(=O)(O)O
CACTVS 3.370O[P](O)(=O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)C4CC4)[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O)C4CC4

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SMILES CANONICAL

CACTVS 3.370O[P](O)(=O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)C4CC4)[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O)C4CC4

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InChI

InChI 1.03InChI=1S/C16H17N3O6P2S/c20-26(21,22)16(27(23,24)25)19-14-12-7-13(28-15(12)18-8-17-14)11-5-3-10(4-6-11)9-1-2-9/h3-9,16H,1-2H2,(H,17,18,19)(H2,20,21,22)(H2,23,24,25)

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InChIKey

InChI 1.03VIGDNIIDHDWALF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01({[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid)
OpenEye OEToolkits 1.7.6[[[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphono-methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-4l2x:
Crystal structure of human FPPS in complex with magnesium, CL02134, and inorganic pyrophosphate

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