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- ChemComp-UTD: 4-(4-cyclohexyl-3,4-dihydro-2~{H}-pyridin-1-yl)-1-(4-$l^{2}-fluor... -

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Basic information

EntryDatabase: PDB chemical components / ID: UTD
NameName: 4-(4-cyclohexyl-3,4-dihydro-2~{H}-pyridin-1-yl)-1-(4-$l^{2}-fluoranylcyclohexa-1,3,5-trien-1-yl)butan-1-one

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Chemical information

Composition
Formula: C21H21ClFNO / Number of atoms: 46 / Formula weight: 357.849 / Formal charge: 0
Others

6x7a

Type: non-polymer / PDB classification: HETAIN / Three letter code: UTD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X7A
History
Create componentJun 1, 2020
Initial releaseJun 2, 2021
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 12.01Fc3ccc(C(=O)CCCN1CC=C(CC1)c2ccc(cc2)Cl)cc3
CACTVS 3.385Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=CCN(CC2)CCCC(=O)c3ccc(cc3)F)Cl

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=CCN(CC2)CCCC(=O)c3ccc(cc3)F)Cl

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InChI

InChI 1.03InChI=1S/C21H21ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-11H,1-2,12-15H2

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InChIKey

InChI 1.03ZNOLNAPJKOYTHY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-(4-fluorophenyl)butan-1-one
OpenEye OEToolkits 2.0.74-[4-(4-chlorophenyl)-3,6-dihydro-2~{H}-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one

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PDB entries

Showing all 1 items

PDB-6x7a:
Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with inhibitor SGT572

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