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- ChemComp-UC4: 1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OXATHIIN-3-Y... -

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Basic information

EntryDatabase: PDB chemical components / ID: UC4
NameName: 1-methyl ethyl 1-chloro-5-[[(5,6dihydro-2-methyl-1,4-oxathiin-3-yl)carbonyl]amino]benzoate
Synonyms: UC84

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Chemical information

Composition
Formula: C16H18ClNO4S / Number of atoms: 41 / Formula weight: 355.836 / Formal charge: 0
Others

1rt7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UC4 / Model coordinates PDB-ID: 1RT7
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(C=1SCCOC=1C)Nc2cc(C(=O)OC(C)C)c(Cl)cc2
CACTVS 3.341CC(C)OC(=O)c1cc(NC(=O)C2=C(C)OCCS2)ccc1Cl
OpenEye OEToolkits 1.5.0CC1=C(SCCO1)C(=O)Nc2ccc(c(c2)C(=O)OC(C)C)Cl

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SMILES CANONICAL

CACTVS 3.341CC(C)OC(=O)c1cc(NC(=O)C2=C(C)OCCS2)ccc1Cl
OpenEye OEToolkits 1.5.0CC1=C(SCCO1)C(=O)Nc2ccc(c(c2)C(=O)OC(C)C)Cl

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InChI

InChI 1.03InChI=1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)

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InChIKey

InChI 1.03FMQGUMRNTBJHEA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-methylethyl 2-chloro-5-{[(2-methyl-5,6-dihydro-1,4-oxathiin-3-yl)carbonyl]amino}benzoate
OpenEye OEToolkits 1.5.0propan-2-yl 2-chloro-5-[(2-methyl-5,6-dihydro-1,4-oxathiin-3-yl)carbonylamino]benzoate

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PDB entries

Showing all 1 items

PDB-1rt7:
HIV-1 REVERSE TRANSCRIPTASE COMPLEXED WITH UC84

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