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- ChemComp-HJX: 2-hydroxy-6-(tetradecyloxy)benzoic acid -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: HJX
NameName: 2-hydroxy-6-(tetradecyloxy)benzoic acid / Synonyms: BPH-981

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Chemical information

Composition
Formula: C21H34O4 / Number of atoms: 59 / Formula weight: 350.492 / Formal charge: 0
Others

3sfl
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HJX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SFL
History
Create componentJun 17, 2011
Modify component comp-IDJun 17, 2011
Modify synonymsJan 30, 2015
Initial releaseFeb 27, 2019
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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

ACDLabs 12.01O=C(O)c1c(O)cccc1OCCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCOc1cccc(O)c1C(O)=O
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCOc1cccc(c1C(=O)O)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCCCOc1cccc(O)c1C(O)=O
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCOc1cccc(c1C(=O)O)O

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InChI

InChI 1.03InChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-25-19-16-14-15-18(22)20(19)21(23)24/h14-16,22H,2-13,17H2,1H3,(H,23,24)

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InChIKey

InChI 1.03COUQHIRIFUVLDU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-hydroxy-6-(tetradecyloxy)benzoic acid
OpenEye OEToolkits 1.7.22-oxidanyl-6-tetradecoxy-benzoic acid

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PDB entries

Showing all 2 items

PDB-5ze6:
CRYSTAL STRUCTURE OF OCTAPRENYL PYROPHOSPHATE SYNTHASE FROM ESCHERICHIA COLI WITH BPH-981

PDB-5zhe:
STRUCTURE OF E. COLI UNDECAPRENYL DIPHOSPHATE SYNTHASE IN COMPLEX WITH BPH-981

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