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- ChemComp-UC1: 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENY... -

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Basic information

EntryDatabase: PDB chemical components / ID: UC1
NameName: 2-methyl-furan-3-carbothioic acid [4-chloro-3-(3-methyl-but-2-enyloxy)-phenyl]-amide
Synonyms: UC781

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Chemical information

Composition
Formula: C17H18ClNO2S / Number of atoms: 40 / Formula weight: 335.848 / Formal charge: 0
Others

1rt4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UC1 / Model coordinates PDB-ID: 1RT4
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04S=C(Nc1ccc(Cl)c(OC\C=C(/C)C)c1)c2c(occ2)C
CACTVS 3.341CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
OpenEye OEToolkits 1.5.0Cc1c(cco1)C(=S)Nc2ccc(c(c2)OCC=C(C)C)Cl

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SMILES CANONICAL

CACTVS 3.341CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
OpenEye OEToolkits 1.5.0Cc1c(cco1)C(=S)Nc2ccc(c(c2)OCC=C(C)C)Cl

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InChI

InChI 1.03InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)

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InChIKey

InChI 1.03YZHIXLCGPOTQNB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide
OpenEye OEToolkits 1.5.0N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methyl-furan-3-carbothioamide

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PDB entries

Showing all 4 items

PDB-1jlg:
CRYSTAL STRUCTURE OF Y188C MUTANT HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH UC-781

PDB-1rt4:
HIV-1 REVERSE TRANSCRIPTASE COMPLEXED WITH UC781

PDB-1s1t:
Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with UC-781

PDB-1s1w:
Crystal structure of V106A mutant HIV-1 reverse transcriptase in complex with UC-781

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