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- ChemComp-VZ7: 2-(3-chlorophenyl)-2-methylpropyl hydrogen carbonate -

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Basic information

EntryDatabase: PDB chemical components / ID: VZ7
NameName: 2-(3-chlorophenyl)-2-methylpropyl hydrogen carbonate

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Chemical information

Composition
Formula: C11H13ClO3 / Number of atoms: 28 / Formula weight: 228.672 / Formal charge: 0
Others

6w5h

Type: non-polymer / PDB classification: HETAIN / Three letter code: VZ7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W5H
History
Create componentSep 23, 2020
Initial releaseSep 30, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01CC(C)(c1cccc(c1)Cl)COC(=O)O
CACTVS 3.385CC(C)(COC(O)=O)c1cccc(Cl)c1
OpenEye OEToolkits 2.0.7CC(C)(COC(=O)O)c1cccc(c1)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)(COC(O)=O)c1cccc(Cl)c1
OpenEye OEToolkits 2.0.7CC(C)(COC(=O)O)c1cccc(c1)Cl

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InChI

InChI 1.03InChI=1S/C11H13ClO3/c1-11(2,7-15-10(13)14)8-4-3-5-9(12)6-8/h3-6H,7H2,1-2H3,(H,13,14)

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InChIKey

InChI 1.03GZOXMJOUUULDTN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3-chlorophenyl)-2-methylpropyl hydrogen carbonate
OpenEye OEToolkits 2.0.7[2-(3-chlorophenyl)-2-methyl-propyl] hydrogen carbonate

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