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- ChemComp-PC0: 1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLPYRIDIN-2-Y... -

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Basic information

EntryDatabase: PDB chemical components / ID: PC0
NameName: 1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea

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Chemical information

Composition
Formula: C16H19FN4OS / Number of atoms: 42 / Formula weight: 334.412 / Formal charge: 0
Others

2hnz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PC0 / Model coordinates PDB-ID: 2HNZ
History
Create componentJul 17, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04S=C(Nc1ncc(cc1)C)NCCc2nccc(OCC)c2F
CACTVS 3.341CCOc1ccnc(CCNC(=S)Nc2ccc(C)cn2)c1F
OpenEye OEToolkits 1.5.0CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)C

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SMILES CANONICAL

CACTVS 3.341CCOc1ccnc(CCNC(=S)Nc2ccc(C)cn2)c1F
OpenEye OEToolkits 1.5.0CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)C

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InChI

InChI 1.03InChI=1S/C16H19FN4OS/c1-3-22-13-7-9-18-12(15(13)17)6-8-19-16(23)21-14-5-4-11(2)10-20-14/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,19,20,21,23)

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InChIKey

InChI 1.03QOVMZMFNTIUFLU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea
OpenEye OEToolkits 1.5.03-[2-(4-ethoxy-3-fluoro-pyridin-2-yl)ethyl]-1-(5-methylpyridin-2-yl)thiourea

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PDB entries

Showing all 1 items

PDB-2hnz:
Crystal Structure of E138K Mutant HIV-1 Reverse Transcriptase in Complex with PETT-2

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