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- ChemComp-F7M: 4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: F7M
NameName: 4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-indol-5-yl}pyridine-2-carboxamide

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Chemical information

Composition
Formula: C28H31N5O2 / Number of atoms: 66 / Formula weight: 469.578 / Formal charge: 0
Others

6cn5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F7M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CN5
History
Create componentMar 8, 2018
Initial releaseSep 5, 2018
External linksUniChem / ChemSpider / BindingDB / PubChem / 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 12.01c1n(c4c(c1C3CCN(C(C2CCCCC2)=O)CC3)cc(cc4)NC(=O)c5cc(ccn5)C#N)C
CACTVS 3.385Cn1cc(C2CCN(CC2)C(=O)C3CCCCC3)c4cc(NC(=O)c5cc(ccn5)C#N)ccc14
OpenEye OEToolkits 2.0.6Cn1cc(c2c1ccc(c2)NC(=O)c3cc(ccn3)C#N)C4CCN(CC4)C(=O)C5CCCCC5

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SMILES CANONICAL

CACTVS 3.385Cn1cc(C2CCN(CC2)C(=O)C3CCCCC3)c4cc(NC(=O)c5cc(ccn5)C#N)ccc14
OpenEye OEToolkits 2.0.6Cn1cc(c2c1ccc(c2)NC(=O)c3cc(ccn3)C#N)C4CCN(CC4)C(=O)C5CCCCC5

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InChI

InChI 1.03InChI=1S/C28H31N5O2/c1-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-2-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34)

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InChIKey

InChI 1.03LRJCIDHTWFKTMZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-indol-5-yl}pyridine-2-carboxamide
OpenEye OEToolkits 2.0.64-cyano-~{N}-[3-(1-cyclohexylcarbonylpiperidin-4-yl)-1-methyl-indol-5-yl]pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6cn5:
HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA LIGAND- BINDING DOMAIN IN COMPLEX WITH INDOLE LIGAND CP9b IN INVERSE AGONIST CONFORMATION

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