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- ChemComp-I08: (3R,4S)-N-(4-{TRANS-2-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-P... -

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Basic information

EntryDatabase: PDB chemical components / ID: I08
NameName: (3R,4S)-N-(4-{trans-2-[4-(2-fluoro-6-hydroxy-3-methoxy-benzoyl)-phenyl]-vinyl}-azepan-3-yl)-isonicotinamide

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Chemical information

Composition
Formula: C28H28FN3O4 / Number of atoms: 64 / Formula weight: 489.538 / Formal charge: 0
Others

1svh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I08 / Model coordinates PDB-ID: 1SVH
History
Create componentApr 14, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 10.04Fc1c(OC)ccc(O)c1C(=O)c2ccc(cc2)\C=C\C4CCCNCC4NC(=O)c3ccncc3
CACTVS 3.341COc1ccc(O)c(c1F)C(=O)c2ccc(C=C[CH]3CCCNC[CH]3NC(=O)c4ccncc4)cc2
OpenEye OEToolkits 1.5.0COc1ccc(c(c1F)C(=O)c2ccc(cc2)C=CC3CCCNCC3NC(=O)c4ccncc4)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C28H28FN3O4/c1-36-24-11-10-23(33)25(26(24)29)27(34)20-8-5-18(6-9-20)4-7-19-3-2-14-31-17-22(19)32-28(35)21-12-15-30-16-13-21/h4-13,15-16,19,22,31,33H,2-3,14,17H2,1H3,(H,32,35)/b7-4+/t19-,22+/m0/s1

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InChIKey

InChI 1.03QXALMENQPNPILV-ANFMQWFKSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1svh:
Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 8

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