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- ChemComp-KTN: CIS-1-ACETYL-4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMET... -

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Basic information

EntryDatabase: PDB chemical components / ID: KTN
NameName: cis-1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine
Synonyms: KETOCONAZOLE
Commentmedication, antifungal*YM

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Chemical information

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

1jin

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KTN / Model coordinates PDB-ID: 1JIN
History
Create componentSep 20, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / GtoPharmacology / Nikkaji / PubChem / SureChEMBL / ZINC / 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 10.04O=C(N5CCN(c4ccc(OCC1OC(OC1)(c2ccc(Cl)cc2Cl)Cn3cncc3)cc4)CC5)C
CACTVS 3.341CC(=O)N1CCN(CC1)c2ccc(OC[CH]3CO[C](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2
OpenEye OEToolkits 1.5.0CC(=O)N1CCN(CC1)c2ccc(cc2)OCC3COC(O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl

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SMILES CANONICAL

CACTVS 3.341CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2
OpenEye OEToolkits 1.5.0CC(=O)N1CCN(CC1)c2ccc(cc2)OC[C@H]3COC(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-JYFHCDHNSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-acetyl-4-(4-{[(2S,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine
OpenEye OEToolkits 1.5.01-[4-[4-[[(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 3 items

PDB-1jin:
P450eryF/ketoconazole

PDB-1jip:
P450eryF(A245S)/ketoconazole

PDB-9kw2:
Crystal structure of CYP105A1 R84A and ketoconazole complex

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