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- ChemComp-AWL: 1-adamantyl-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: AWL
NameName: 1-adamantyl-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methanone

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Chemical information

Composition
Formula: C22H29ClN2O / Number of atoms: 55 / Formula weight: 372.931 / Formal charge: 0
Others

6itm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AWL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ITM
History
Create componentNov 30, 2018
Initial releaseNov 27, 2019
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

CACTVS 3.385Cc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.6Cc1ccc(cc1N2CCN(CC2)C(=O)C34CC5CC(C3)CC(C5)C4)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.6Cc1ccc(cc1N2CCN(CC2)C(=O)C34CC5CC(C3)CC(C5)C4)Cl

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InChI

InChI 1.03InChI=1S/C22H29ClN2O/c1-15-2-3-19(23)11-20(15)24-4-6-25(7-5-24)21(26)22-12-16-8-17(13-22)10-18(9-16)14-22/h2-3,11,16-18H,4-10,12-14H2,1H3/t16-,17+,18-,22-

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InChIKey

InChI 1.03ZIJGUWNTLOYDSF-MAMSFEPMSA-N

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PDB entries

Showing all 1 items

PDB-6itm:
Crystal structure of FXR in complex with agonist XJ034

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