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- ChemComp-R96: N-[4-({4-[5-(3,3-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZOYL]BENZOYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: R96
NameName: N-[4-({4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl}amino)azepan-3-yl]isonicotinamide

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Chemical information

Composition
Formula: C33H39N5O4 / Number of atoms: 81 / Formula weight: 569.694 / Formal charge: 0
Others

1xh7

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: R96 / Model coordinates PDB-ID: 1XH7
History
Create componentOct 5, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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)N4CCCC(C4)(C)C
CACTVS 3.341CC1(C)CCCN(C1)c2ccc(O)c(c2)C(=O)c3ccc(cc3)C(=O)N[CH]4CCCNC[CH]4NC(=O)c5ccncc5
OpenEye OEToolkits 1.5.0CC1(CCCN(C1)c2ccc(c(c2)C(=O)c3ccc(cc3)C(=O)NC4CCCNCC4NC(=O)c5ccncc5)O)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)CCCN(C1)c2ccc(O)c(c2)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5
OpenEye OEToolkits 1.5.0CC1(CCCN(C1)c2ccc(c(c2)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5)O)C

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InChI

InChI 1.03InChI=1S/C33H39N5O4/c1-33(2)14-4-18-38(21-33)25-10-11-29(39)26(19-25)30(40)22-6-8-23(9-7-22)31(41)36-27-5-3-15-35-20-28(27)37-32(42)24-12-16-34-17-13-24/h6-13,16-17,19,27-28,35,39H,3-5,14-15,18,20-21H2,1-2H3,(H,36,41)(H,37,42)/t27-,28-/m1/s1

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InChIKey

InChI 1.03AHKNXDNYSCVWET-VSGBNLITSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1xh7:
Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants

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