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- ChemComp-D8F: (4-nitrophenyl) hexanoate -

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Basic information

EntryDatabase: PDB chemical components / ID: D8F
NameName: (4-nitrophenyl) hexanoate

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Chemical information

Composition
Formula: C12H15NO4 / Number of atoms: 32 / Formula weight: 237.252 / Formal charge: 0
Others

6keu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D8F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KEU
History
Create componentJul 17, 2019
Initial releaseJul 8, 2020
External linksUniChem / ChemSpider / Brenda / ChemicalBook / HMDB / PubChem / PubChem_TPharma / ZINC / 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 3.385CCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 2.0.7CCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385CCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 2.0.7CCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C12H15NO4/c1-2-3-4-5-12(14)17-11-8-6-10(7-9-11)13(15)16/h6-9H,2-5H2,1H3

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InChIKey

InChI 1.03OLRXUEYZKCCEKK-UHFFFAOYSA-N

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PDB entries

Showing all 6 items

PDB-6keu:
Wildtype E53, a microbial HSL esterase

PDB-6kf5:
Microbial Hormone-sensitive lipase E53 mutant I256L

PDB-6kf7:
Microbial Hormone-sensitive lipase E53 mutant S285G

PDB-7cih:
Microbial Hormone-sensitive lipase E53 mutant S285G

PDB-7cip:
Microbial Hormone-sensitive lipase E53 wild type

PDB-7w8n:
Microbial Hormone-sensitive lipase E53 wild type

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