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- ChemComp-XO1: 4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazi... -

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Basic information

EntryDatabase: PDB chemical components / ID: XO1
NameName: 4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}-2-fluorobenzonitrile

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Chemical information

Composition
Formula: C27H27F4N5O2 / Number of atoms: 65 / Formula weight: 529.529 / Formal charge: 0
Others

7l3w
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: XO1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L3W
History
Create componentDec 22, 2020
Initial releaseNov 9, 2022
External linksUniChem / ChemSpider / 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

ACDLabs 12.01c4cc(N1CC(CCCC)N(CC1=O)Cc2n(cnc2)Cc3ccc(C#N)c(c3)F)cc(c4)OC(F)(F)F
CACTVS 3.385CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(C#N)c(F)c3)c4cccc(OC(F)(F)F)c4
OpenEye OEToolkits 2.0.7CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(c(c3)F)C#N)c4cccc(c4)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(C#N)c(F)c3)c4cccc(OC(F)(F)F)c4
OpenEye OEToolkits 2.0.7CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(c(c3)F)C#N)c4cccc(c4)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C27H27F4N5O2/c1-2-3-5-22-16-36(21-6-4-7-24(11-21)38-27(29,30)31)26(37)17-34(22)15-23-13-33-18-35(23)14-19-8-9-20(12-32)25(28)10-19/h4,6-11,13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1

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InChIKey

InChI 1.03WRNSPFWIUHUJNC-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}-2-fluorobenzonitrile
OpenEye OEToolkits 2.0.74-[[5-[[(2~{S})-2-butyl-5-oxidanylidene-4-[3-(trifluoromethyloxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile

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PDB entries

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PDB-7t08:
Cryptococcus neoformans protein farnesyltransferase in complex with FPP and inhibitor 2q

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