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- ChemComp-UC3: 1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]METHYL]AMINO... -

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Basic information

EntryDatabase: PDB chemical components / ID: UC3
NameName: 1-methyl ethyl 2-chloro-5-[[[(1-methylethoxy)thiooxo]methyl]amino]-benzoate
Synonyms: UC38

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Chemical information

Composition
Formula: C14H18ClNO3S / Number of atoms: 38 / Formula weight: 315.816 / Formal charge: 0
Others

1rt6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UC3 / Model coordinates PDB-ID: 1RT6
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 10.04O=C(OC(C)C)c1cc(ccc1Cl)NC(=S)OC(C)C
CACTVS 3.341CC(C)OC(=S)Nc1ccc(Cl)c(c1)C(=O)OC(C)C
OpenEye OEToolkits 1.5.0CC(C)OC(=O)c1cc(ccc1Cl)NC(=S)OC(C)C

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SMILES CANONICAL

CACTVS 3.341CC(C)OC(=S)Nc1ccc(Cl)c(c1)C(=O)OC(C)C
OpenEye OEToolkits 1.5.0CC(C)OC(=O)c1cc(ccc1Cl)NC(=S)OC(C)C

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InChI

InChI 1.03InChI=1S/C14H18ClNO3S/c1-8(2)18-13(17)11-7-10(5-6-12(11)15)16-14(20)19-9(3)4/h5-9H,1-4H3,(H,16,20)

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InChIKey

InChI 1.03AXTNFJKQZPETJA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-methylethyl 2-chloro-5-{[(1-methylethoxy)carbonothioyl]amino}benzoate
OpenEye OEToolkits 1.5.0propan-2-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate

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PDB entries

Showing all 1 items

PDB-1rt6:
HIV-1 REVERSE TRANSCRIPTASE COMPLEXED WITH UC38

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