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- ChemComp-I05: (3R,4R)-N-{4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZYLOXY]... -

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Basic information

EntryDatabase: PDB chemical components / ID: I05
NameName: (3R,4R)-N-{4-[4-(2-fluoro-6-hydroxy-3-methoxy-benzoyl)-benzyloxy]-azepan-3-yl}-isonicotinamide

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Chemical information

Composition
Formula: C27H28FN3O5 / Number of atoms: 64 / Formula weight: 493.527 / Formal charge: 0
Others

1veb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I05 / Model coordinates PDB-ID: 1VEB
History
Create componentApr 5, 2004
Modify descriptorJun 4, 2011
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 10.04Fc1c(OC)ccc(O)c1C(=O)c2ccc(cc2)COC4CCCNCC4NC(=O)c3ccncc3
CACTVS 3.341COc1ccc(O)c(c1F)C(=O)c2ccc(CO[CH]3CCCNC[CH]3NC(=O)c4ccncc4)cc2
OpenEye OEToolkits 1.5.0COc1ccc(c(c1F)C(=O)c2ccc(cc2)COC3CCCNCC3NC(=O)c4ccncc4)O

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SMILES CANONICAL

CACTVS 3.341COc1ccc(O)c(c1F)C(=O)c2ccc(CO[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)cc2
OpenEye OEToolkits 1.5.0COc1ccc(c(c1F)C(=O)c2ccc(cc2)CO[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)O

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InChI

InChI 1.03InChI=1S/C27H28FN3O5/c1-35-23-9-8-21(32)24(25(23)28)26(33)18-6-4-17(5-7-18)16-36-22-3-2-12-30-15-20(22)31-27(34)19-10-13-29-14-11-19/h4-11,13-14,20,22,30,32H,2-3,12,15-16H2,1H3,(H,31,34)/t20-,22-/m1/s1

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InChIKey

InChI 1.03PDMPNESLWSOZQA-IFMALSPDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(3R,4R)-4-({4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)carbonyl]benzyl}oxy)azepan-3-yl]pyridine-4-carboxamide
OpenEye OEToolkits 1.5.0N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxy-phenyl)carbonylphenyl]methoxy]azepan-3-yl]pyridine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-1veb:
Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 5

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