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- ChemComp-UC2: N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-CARBOTHIAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: UC2
NameName: N-[4-cloro-3-(T-butyloxome)phenyl-2-methyl-3-furan-carbothiamide
Synonyms: UC10

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Chemical information

Composition
Formula: C17H19ClN2O2S / Number of atoms: 42 / Formula weight: 350.863 / Formal charge: 0
Others

1rt5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UC2 / Model coordinates PDB-ID: 1RT5
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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(Nc1cc(\C=N\OC(C)(C)C)c(Cl)cc1)c2c(occ2)C
CACTVS 3.341Cc1occc1C(=S)Nc2ccc(Cl)c(C=NOC(C)(C)C)c2
OpenEye OEToolkits 1.5.0Cc1c(cco1)C(=S)Nc2ccc(c(c2)C=NOC(C)(C)C)Cl

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SMILES CANONICAL

CACTVS 3.341Cc1occc1C(=S)Nc2ccc(Cl)c(\C=N\OC(C)(C)C)c2
OpenEye OEToolkits 1.5.0Cc1c(cco1)C(=S)Nc2ccc(c(c2)\C=N\OC(C)(C)C)Cl

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InChI

InChI 1.03InChI=1S/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23)/b19-10+

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InChIKey

InChI 1.03PLGIIOKXCKDKEU-VXLYETTFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{3-[(E)-(tert-butoxyimino)methyl]-4-chlorophenyl}-2-methylfuran-3-carbothioamide
OpenEye OEToolkits 1.5.0N-[4-chloro-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]-2-methyl-furan-3-carbothioamide

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PDB entries

Showing all 1 items

PDB-1rt5:
HIV-1 REVERSE TRANSCRIPTASE COMPLEXED WITH UC10

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