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- ChemComp-XOA: (5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-but... -

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Basic information

EntryDatabase: PDB chemical components / ID: XOA
NameName: (5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-(3-chlorophenyl)piperazin-2-one

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Chemical information

Composition
Formula: C25H28BrClN4O / Number of atoms: 60 / Formula weight: 515.873 / Formal charge: 0
Others

7l43
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: XOA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L43
History
Create componentDec 22, 2020
Initial releaseNov 9, 2022
External linksUniChem / ChemSpider / 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

ACDLabs 12.01c4cc(N1C(CN(C(CCCC)C1)Cc2n(cnc2)Cc3ccc(Br)cc3)=O)cc(c4)Cl
CACTVS 3.385CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(Cl)c4
OpenEye OEToolkits 2.0.7CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)Cl

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SMILES CANONICAL

CACTVS 3.385CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(Cl)c4
OpenEye OEToolkits 2.0.7CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)Cl

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InChI

InChI 1.03InChI=1S/C25H28BrClN4O/c1-2-3-6-23-16-31(22-7-4-5-21(27)12-22)25(32)17-29(23)15-24-13-28-18-30(24)14-19-8-10-20(26)11-9-19/h4-5,7-13,18,23H,2-3,6,14-17H2,1H3/t23-/m0/s1

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InChIKey

InChI 1.03DJAYAIKODCJWBJ-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-(3-chlorophenyl)piperazin-2-one
OpenEye OEToolkits 2.0.7(5~{S})-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-2-one

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PDB entries

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PDB-7t0e:
Cryptococcus neoformans protein farnesyltransferase in complex with FPP and inhibitor 2b

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