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- ChemComp-KKK: 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: KKK
NameName: 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine

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Chemical information

Composition
Formula: C26H28Cl2N4O4 / Number of atoms: 64 / Formula weight: 531.431 / Formal charge: 0
Others

3ld6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KKK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LD6
History
Create componentJan 27, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 3.352CC(=O)N1CCN(CC1)c2ccc(OC[CH]3CO[C](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2
OpenEye OEToolkits 1.7.0CC(=O)N1CCN(CC1)c2ccc(cc2)OCC3COC(O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl

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SMILES CANONICAL

CACTVS 3.352CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2
OpenEye OEToolkits 1.7.0CC(=O)N1CCN(CC1)c2ccc(cc2)OC[C@H]3CO[C@](O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl

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InChI

InChI 1.03InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1

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InChIKey

InChI 1.03XMAYWYJOQHXEEK-OZXSUGGESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.11-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

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PDB entries

Showing all 4 items

PDB-3ld6:
Crystal structure of human lanosterol 14alpha-demethylase (CYP51) in complex with ketoconazole

PDB-3ozw:
The Crystal Structure of flavohemoglobin from R. eutrophus in complex with ketoconazole

PDB-5li8:
Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with ketoconazole

PDB-6ayb:
Naegleria fowleri CYP51-ketoconazole complex

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