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- ChemComp-S11: 5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL-METHYL)-1H... -

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Basic information

EntryDatabase: PDB chemical components / ID: S11
NameName: 5-(3,5-dichlorophenyl)thio-4-isopropyl-1-(pyridin-4-yl-methyl)-1H-imidazol-2-yl-methyl carbamate

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Chemical information

Composition
Formula: C20H20Cl2N4O2S / Number of atoms: 49 / Formula weight: 451.369 / Formal charge: 0
Others

1ep4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S11 / Model coordinates PDB-ID: 1EP4
History
Create componentMar 29, 2000
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

ACDLabs 10.04O=C(OCc2nc(c(Sc1cc(Cl)cc(Cl)c1)n2Cc3ccncc3)C(C)C)N
CACTVS 3.341CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc3cc(Cl)cc(Cl)c3
OpenEye OEToolkits 1.5.0CC(C)c1c(n(c(n1)COC(=O)N)Cc2ccncc2)Sc3cc(cc(c3)Cl)Cl

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SMILES CANONICAL

CACTVS 3.341CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc3cc(Cl)cc(Cl)c3
OpenEye OEToolkits 1.5.0CC(C)c1c(n(c(n1)COC(=O)N)Cc2ccncc2)Sc3cc(cc(c3)Cl)Cl

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InChI

InChI 1.03InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)

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InChIKey

InChI 1.03YQXCVAGCMNFUMQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{5-[(3,5-dichlorophenyl)sulfanyl]-4-(1-methylethyl)-1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl}methyl carbamate
OpenEye OEToolkits 1.5.0[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl carbamate

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PDB entries

Showing all 1 items

PDB-1ep4:
Crystal structure of HIV-1 reverse transcriptase in complex with S-1153

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