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- ChemComp-6O3: {[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-5-yl]methyl}phosphonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 6O3
NameName: {[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-5-yl]methyl}phosphonic acid

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Chemical information

Composition
Formula: C14H13N2O3PS / Number of atoms: 34 / Formula weight: 320.303 / Formal charge: 0
Others

5jv2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6O3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JV2
History
Create componentMay 12, 2016
Initial releaseMar 15, 2017
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

ACDLabs 12.01O=P(Cc2c1c(ncnc1)sc2c3ccc(C)cc3)(O)O
CACTVS 3.385Cc1ccc(cc1)c2sc3ncncc3c2C[P](O)(O)=O
OpenEye OEToolkits 2.0.4Cc1ccc(cc1)c2c(c3cncnc3s2)CP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)c2sc3ncncc3c2C[P](O)(O)=O
OpenEye OEToolkits 2.0.4Cc1ccc(cc1)c2c(c3cncnc3s2)CP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C14H13N2O3PS/c1-9-2-4-10(5-3-9)13-12(7-20(17,18)19)11-6-15-8-16-14(11)21-13/h2-6,8H,7H2,1H3,(H2,17,18,19)

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InChIKey

InChI 1.03YOCFRXSVLBRCJU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-5-yl]methyl}phosphonic acid
OpenEye OEToolkits 2.0.4[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-5-yl]methylphosphonic acid

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PDB entries

Showing all 1 items

PDB-5jv2:
Crystal structure of human FPPS in complex with an allosteric inhibitor MIT-01-055

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