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- ChemComp-C6H: 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(cyclohexylmethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: C6H
NameName: 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one
Synonyms: MR28926

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Chemical information

Composition
Formula: C24H33ClN2O2 / Number of atoms: 62 / Formula weight: 416.984 / Formal charge: 0
Others

6ezh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C6H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EZH
History
Create componentNov 15, 2017
Initial releaseNov 21, 2018
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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

CACTVS 3.385COc1c(cc(Cl)c2[nH]ccc12)C(=O)CCC3CCN(CC3)CC4CCCCC4
OpenEye OEToolkits 2.0.6COc1c2cc[nH]c2c(cc1C(=O)CCC3CCN(CC3)CC4CCCCC4)Cl

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SMILES CANONICAL

CACTVS 3.385COc1c(cc(Cl)c2[nH]ccc12)C(=O)CCC3CCN(CC3)CC4CCCCC4
OpenEye OEToolkits 2.0.6COc1c2cc[nH]c2c(cc1C(=O)CCC3CCN(CC3)CC4CCCCC4)Cl

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InChI

InChI 1.03InChI=1S/C24H33ClN2O2/c1-29-24-19-9-12-26-23(19)21(25)15-20(24)22(28)8-7-17-10-13-27(14-11-17)16-18-5-3-2-4-6-18/h9,12,15,17-18,26H,2-8,10-11,13-14,16H2,1H3

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InChIKey

InChI 1.03DUUYHLUSDHATNS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6ezh:
Torpedo californica AChE in complex with indolic multi-target directed ligand

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