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- ChemComp-9GL: 5-chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9GL
NameName: 5-chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide
Commentantagonist*YM

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Chemical information

Composition
Formula: C24H28ClN3O / Number of atoms: 57 / Formula weight: 409.952 / Formal charge: 0
Others

5zos
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9GL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZOS
History
Create componentApr 20, 2018
Initial releaseOct 23, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / Nikkaji / PubChem / SureChEMBL / 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 12.01CCc1c(nc2ccc(cc12)Cl)C(NCCc3ccc(cc3)N4CCCCC4)=O
CACTVS 3.385CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc3ccc(cc3)N4CCCCC4
OpenEye OEToolkits 2.0.6CCc1c2cc(ccc2[nH]c1C(=O)NCCc3ccc(cc3)N4CCCCC4)Cl

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SMILES CANONICAL

CACTVS 3.385CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc3ccc(cc3)N4CCCCC4
OpenEye OEToolkits 2.0.6CCc1c2cc(ccc2[nH]c1C(=O)NCCc3ccc(cc3)N4CCCCC4)Cl

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InChI

InChI 1.03InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)

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InChIKey

InChI 1.03AHFZDNYNXFMRFQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide
OpenEye OEToolkits 2.0.65-chloranyl-3-ethyl-~{N}-[2-(4-piperidin-1-ylphenyl)ethyl]-1~{H}-indole-2-carboxamide

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PDB entries

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PDB-6kqi:
Structure of an allosteric modulator bound to the CB1 cannabinoid receptor

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