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- ChemComp-927: N-{3-[(3-methylbut-2-en-1-yl){methyl[trans-4-(pyridin-4-yl)cycloh... -

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Basic information

EntryDatabase: PDB chemical components / ID: 927
NameName: N-{3-[(3-methylbut-2-en-1-yl){methyl[trans-4-(pyridin-4-yl)cyclohexyl]carbamoyl}amino]phenyl}benzamide

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Chemical information

Composition
Formula: C31H36N4O2 / Number of atoms: 73 / Formula weight: 496.643 / Formal charge: 0
Others

5vb6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 927 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VB6
History
Create componentMar 29, 2017
Initial releaseJun 7, 2017
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 12.01C2CC(c1ccncc1)CCC2N(C(N(c4cccc(NC(=O)c3ccccc3)c4)C/C=C(/C)C)=O)C
CACTVS 3.385CN([CH]1CC[CH](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(NC(=O)c4ccccc4)c3
OpenEye OEToolkits 2.0.6CC(=CCN(c1cccc(c1)NC(=O)c2ccccc2)C(=O)N(C)C3CCC(CC3)c4ccncc4)C

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SMILES CANONICAL

CACTVS 3.385CN([C@H]1CC[C@@H](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(NC(=O)c4ccccc4)c3
OpenEye OEToolkits 2.0.6CC(=CCN(c1cccc(c1)NC(=O)c2ccccc2)C(=O)N(C)C3CCC(CC3)c4ccncc4)C

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InChI

InChI 1.03InChI=1S/C31H36N4O2/c1-23(2)18-21-35(29-11-7-10-27(22-29)33-30(36)26-8-5-4-6-9-26)31(37)34(3)28-14-12-24(13-15-28)25-16-19-32-20-17-25/h4-11,16-20,22,24,28H,12-15,21H2,1-3H3,(H,33,36)/t24-,28-

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InChIKey

InChI 1.03PITIPWBKTYAGSP-XBTDCMMSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(3-methylbut-2-en-1-yl){methyl[trans-4-(pyridin-4-yl)cyclohexyl]carbamoyl}amino]phenyl}benzamide
OpenEye OEToolkits 2.0.6~{N}-[3-[3-methylbut-2-enyl-[methyl-(4-pyridin-4-ylcyclohexyl)carbamoyl]amino]phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-5vb6:
X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an inverse agonist and SRC2 peptide

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