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- ChemComp-THK: 4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITHIOLAN-2-YL... -

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Basic information

EntryDatabase: PDB chemical components / ID: THK
NameName: 4-(4-chloro-phenyl)-1-{3-[2-(4-fluoro-phenyl)-[1,3]dithiolan-2-yl]-propyl}-piperidin-4-ol

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Chemical information

Composition
Formula: C23H27ClFNOS2 / Number of atoms: 56 / Formula weight: 452.048 / Formal charge: 0
Others

1aid

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: THK / Model coordinates PDB-ID: 1AID
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / CompTox / DrugBank / 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 10.04Clc1ccc(cc1)C2(O)CCN(CC2)CCCC3(SCCS3)c4ccc(F)cc4
CACTVS 3.341OC1(CCN(CCCC2(SCCS2)c3ccc(F)cc3)CC1)c4ccc(Cl)cc4
OpenEye OEToolkits 1.5.0c1cc(ccc1C2(SCCS2)CCCN3CCC(CC3)(c4ccc(cc4)Cl)O)F

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SMILES CANONICAL

CACTVS 3.341OC1(CCN(CCCC2(SCCS2)c3ccc(F)cc3)CC1)c4ccc(Cl)cc4
OpenEye OEToolkits 1.5.0c1cc(ccc1C2(SCCS2)CCCN3CCC(CC3)(c4ccc(cc4)Cl)O)F

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InChI

InChI 1.03InChI=1S/C23H27ClFNOS2/c24-20-6-2-18(3-7-20)22(27)11-14-26(15-12-22)13-1-10-23(28-16-17-29-23)19-4-8-21(25)9-5-19/h2-9,27H,1,10-17H2

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InChIKey

InChI 1.03KVDKNVPAAQKHKD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(4-chlorophenyl)-1-{3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl}piperidin-4-ol
OpenEye OEToolkits 1.5.04-(4-chlorophenyl)-1-[3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl]piperidin-4-ol

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PDB entries

Showing all 2 items

PDB-1aid:
STRUCTURE OF A NON-PEPTIDE INHIBITOR COMPLEXED WITH HIV-1 PROTEASE: DEVELOPING A CYCLE OF STRUCTURE-BASED DRUG DESIGN

PDB-2aid:
STRUCTURE OF A NON-PEPTIDE INHIBITOR COMPLEXED WITH HIV-1 PROTEASE: DEVELOPING A CYCLE OF STRUCTURE-BASED DRUG DESIGN

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