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- ChemComp-XO4: (5S)-5-butyl-4-({1-[(4-fluorophenyl)methyl]-1H-imidazol-5-yl}meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: XO4
NameName: (5S)-5-butyl-4-({1-[(4-fluorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one

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Chemical information

Composition
Formula: C26H28F4N4O2 / Number of atoms: 64 / Formula weight: 504.52 / Formal charge: 0
Others

7l40
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: XO4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L40
History
Create componentDec 22, 2020
Initial releaseNov 9, 2022
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 12.01C2C(=O)N(c1cc(ccc1)OC(F)(F)F)CC(CCCC)N2Cc3n(cnc3)Cc4ccc(F)cc4
CACTVS 3.385CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(F)cc3)c4cccc(OC(F)(F)F)c4
OpenEye OEToolkits 2.0.7CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)F)c4cccc(c4)OC(F)(F)F

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C26H28F4N4O2/c1-2-3-5-22-16-34(21-6-4-7-24(12-21)36-26(28,29)30)25(35)17-32(22)15-23-13-31-18-33(23)14-19-8-10-20(27)11-9-19/h4,6-13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1

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InChIKey

InChI 1.03OUYZKEOWZZQKSB-QFIPXVFZSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7t0b:
Cryptococcus neoformans protein farnesyltransferase in complex with FPP and inhibitor 2g

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