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- ChemComp-HOF: methyl 4-[[(1S,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbam... -

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Basic information

EntryDatabase: PDB chemical components / ID: HOF
NameName: methyl 4-[[(1S,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamoyloxymethyl]benzoate

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Chemical information

Composition
Formula: C19H24N2O5 / Number of atoms: 50 / Formula weight: 360.404 / Formal charge: 0
Others

7dvk

Type: non-polymer / PDB classification: HETAIN / Three letter code: HOF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DVK
History
Create componentJan 25, 2021
Initial releaseAug 18, 2021
External linksUniChem / ChemSpider / Nikkaji / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COC(=O)c1ccc(COC(=O)N[CH]2C=CCC[CH]2C(=O)N(C)C)cc1
OpenEye OEToolkits 2.0.7CN(C)C(=O)C1CCC=CC1NC(=O)OCc2ccc(cc2)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1ccc(COC(=O)N[C@H]2C=CCC[C@@H]2C(=O)N(C)C)cc1
OpenEye OEToolkits 2.0.7CN(C)C(=O)[C@H]1CCC=C[C@@H]1NC(=O)OCc2ccc(cc2)C(=O)OC

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InChI

InChI 1.03InChI=1S/C19H24N2O5/c1-21(2)17(22)15-6-4-5-7-16(15)20-19(24)26-12-13-8-10-14(11-9-13)18(23)25-3/h5,7-11,15-16H,4,6,12H2,1-3H3,(H,20,24)/t15-,16-/m0/s1

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InChIKey

InChI 1.03VSPPPQJKRCRPEW-HOTGVXAUSA-N

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PDB entries

Showing all 1 items

PDB-7dvk:
PyrI4 in complex with intermolecular Diels-Alder product

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