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- ChemComp-4JY: 4-[[(R)-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)-(4-phenyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4JY
NameName: 4-[[(R)-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)-(4-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide

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Chemical information

Composition
Formula: C28H30FN5O2 / Number of atoms: 66 / Formula weight: 487.569 / Formal charge: 0
Others

4yt6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4JY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YT6
History
Create componentMar 24, 2015
Other modificationMar 25, 2015
Initial releaseApr 29, 2015
Modify model coordinates codeJun 7, 2016
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 3.385CCOc1cc(OC(C)C)c(F)c(c1)[CH](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4ccccc4
OpenEye OEToolkits 1.9.2CCOc1cc(c(c(c1)OC(C)C)F)C(c2[nH]cc(n2)c3ccccc3)Nc4ccc(cc4)C(=N)N

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SMILES CANONICAL

CACTVS 3.385CCOc1cc(OC(C)C)c(F)c(c1)[C@@H](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4ccccc4
OpenEye OEToolkits 1.9.2[H]/N=C(\c1ccc(cc1)N[C@H](c2cc(cc(c2F)OC(C)C)OCC)c3[nH]cc(n3)c4ccccc4)/N

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InChI

InChI 1.03InChI=1S/C28H30FN5O2/c1-4-35-21-14-22(25(29)24(15-21)36-17(2)3)26(33-20-12-10-19(11-13-20)27(30)31)28-32-16-23(34-28)18-8-6-5-7-9-18/h5-17,26,33H,4H2,1-3H3,(H3,30,31)(H,32,34)/t26-/m1/s1

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InChIKey

InChI 1.03FEJKACPKVXNBAK-AREMUKBSSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.24-[[(R)-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)-(4-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide

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PDB entries

Showing all 1 items

PDB-4yt6:
Factor VIIa in complex with the inhibitor 4-{[(R)-[5-ethoxy-2-fluoro-3-(propan-2-yloxy)phenyl](4-phenyl-1H-imidazol-2-yl)methyl]amino}benzenecarboximidamide

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