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- ChemComp-047: 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 047
NameName: 1-cyclohexyl-N-{[1-(4-methylphenyl)-1H-indol-3-yl]methyl}methanamine

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Chemical information

Composition
Formula: C23H28N2 / Number of atoms: 53 / Formula weight: 332.482 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 47 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentApr 19, 2007
Modify descriptorJun 4, 2011
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 10.04c1cccc2c1c(cn2c3ccc(cc3)C)CNCC4CCCCC4
CACTVS 3.341Cc1ccc(cc1)n2cc(CNCC3CCCCC3)c4ccccc24
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)n2cc(c3c2cccc3)CNCC4CCCCC4

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(cc1)n2cc(CNCC3CCCCC3)c4ccccc24
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)n2cc(c3c2cccc3)CNCC4CCCCC4

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InChI

InChI 1.03InChI=1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3

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InChIKey

InChI 1.03MMIJMYOYKAKQPN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-cyclohexyl-N-{[1-(4-methylphenyl)-1H-indol-3-yl]methyl}methanamine
OpenEye OEToolkits 1.5.0N-(cyclohexylmethyl)-1-[1-(4-methylphenyl)indol-3-yl]methanamine

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PDB entries

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PDB-2pjl:
Crystal Structure of Human Estrogen-Related Receptor alpha in Complex with a Synthetic Inverse Agonist reveals its Novel Molecular Mechanism

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