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- ChemComp-R94: N-(4-{[4-(2-HYDROXY-5-PIPERIDIN-1-YLBENZOYL)BENZOYL]AMINO}AZEPAN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: R94
NameName: N-(4-{[4-(2-hydroxy-5-piperidin-1-ylbenzoyl)benzoyl]amino}azepan-3-yl)isonicotinamide

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Chemical information

Composition
Formula: C31H35N5O4 / Number of atoms: 75 / Formula weight: 541.641 / Formal charge: 0
Others

1xh6

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: R94 / Model coordinates PDB-ID: 1XH6
History
Create componentOct 5, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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 10.04O=C(c1ccncc1)NC5CNCCCC5NC(=O)c2ccc(cc2)C(=O)c3cc(ccc3O)N4CCCCC4
CACTVS 3.341Oc1ccc(cc1C(=O)c2ccc(cc2)C(=O)N[CH]3CCCNC[CH]3NC(=O)c4ccncc4)N5CCCCC5
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)c2cc(ccc2O)N3CCCCC3)C(=O)NC4CCCNCC4NC(=O)c5ccncc5

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(cc1C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)N5CCCCC5
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)c2cc(ccc2O)N3CCCCC3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5

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InChI

InChI 1.03InChI=1S/C31H35N5O4/c37-28-11-10-24(36-17-2-1-3-18-36)19-25(28)29(38)21-6-8-22(9-7-21)30(39)34-26-5-4-14-33-20-27(26)35-31(40)23-12-15-32-16-13-23/h6-13,15-16,19,26-27,33,37H,1-5,14,17-18,20H2,(H,34,39)(H,35,40)/t26-,27-/m1/s1

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InChIKey

InChI 1.03VXVVBHZWCMDJPJ-KAYWLYCHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(3R,4R)-4-[({4-[(2-hydroxy-5-piperidin-1-ylphenyl)carbonyl]phenyl}carbonyl)amino]azepan-3-yl}pyridine-4-carboxamide
OpenEye OEToolkits 1.5.0N-[(3R,4R)-4-[[4-(2-hydroxy-5-piperidin-1-yl-phenyl)carbonylphenyl]carbonylamino]azepan-3-yl]pyridine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-1xh6:
Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants

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