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- ChemComp-4K1: 2-[2-[(R)-[(4-carbamimidoylphenyl)amino]-(5-ethoxy-2-fluoranyl-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4K1
NameName: 2-[2-[(R)-[(4-carbamimidoylphenyl)amino]-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)methyl]-1H-imidazol-4-yl]benzamide

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Chemical information

Composition
Formula: C29H31FN6O3 / Number of atoms: 70 / Formula weight: 530.593 / Formal charge: 0
Others

4yt7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4K1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YT7
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)c4ccccc4C(N)=O
OpenEye OEToolkits 1.9.2CCOc1cc(c(c(c1)OC(C)C)F)C(c2[nH]cc(n2)c3ccccc3C(=O)N)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)c4ccccc4C(N)=O
OpenEye OEToolkits 1.9.2[H]/N=C(\c1ccc(cc1)N[C@H](c2cc(cc(c2F)OC(C)C)OCC)c3[nH]cc(n3)c4ccccc4C(=O)N)/N

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InChI

InChI 1.03InChI=1S/C29H31FN6O3/c1-4-38-19-13-22(25(30)24(14-19)39-16(2)3)26(35-18-11-9-17(10-12-18)27(31)32)29-34-15-23(36-29)20-7-5-6-8-21(20)28(33)37/h5-16,26,35H,4H2,1-3H3,(H3,31,32)(H2,33,37)(H,34,36)/t26-/m1/s1

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InChIKey

InChI 1.03KAQSSNYVMPKBOO-AREMUKBSSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.22-[2-[(R)-[(4-carbamimidoylphenyl)amino]-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)methyl]-1H-imidazol-4-yl]benzamide

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PDB entries

Showing all 1 items

PDB-4yt7:
Factor VIIa in complex with the inhibitor 2-(2-{(R)-[(4-carbamimidoylphenyl)amino][5-ethoxy-2-fluoro-3-(propan-2-yloxy)phenyl]methyl}-1H-imidazol-4-yl)benzamide

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