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- ChemComp-HXK: 2-{[3-hydroxy-5-(octyloxy)benzyl]sulfanyl}benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: HXK
NameName: 2-{[3-hydroxy-5-(octyloxy)benzyl]sulfanyl}benzoic acid
Synonyms: BPH-1182

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Chemical information

Composition
Formula: C22H28O4S / Number of atoms: 55 / Formula weight: 388.52 / Formal charge: 0
Others

3sfo
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HXK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SFO
History
Create componentJun 17, 2011
Modify synonymsJan 28, 2015
Initial releaseSep 7, 2016
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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)c2ccccc2SCc1cc(O)cc(OCCCCCCCC)c1
CACTVS 3.370CCCCCCCCOc1cc(O)cc(CSc2ccccc2C(O)=O)c1
OpenEye OEToolkits 1.7.2CCCCCCCCOc1cc(cc(c1)O)CSc2ccccc2C(=O)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCOc1cc(O)cc(CSc2ccccc2C(O)=O)c1
OpenEye OEToolkits 1.7.2CCCCCCCCOc1cc(cc(c1)O)CSc2ccccc2C(=O)O

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InChI

InChI 1.03InChI=1S/C22H28O4S/c1-2-3-4-5-6-9-12-26-19-14-17(13-18(23)15-19)16-27-21-11-8-7-10-20(21)22(24)25/h7-8,10-11,13-15,23H,2-6,9,12,16H2,1H3,(H,24,25)

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InChIKey

InChI 1.03VWFBKLSSSBBNHA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[3-hydroxy-5-(octyloxy)benzyl]sulfanyl}benzoic acid
OpenEye OEToolkits 1.7.22-[(3-octoxy-5-oxidanyl-phenyl)methylsulfanyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-5hn8:
Crystal structure of Plasmodium vivax geranylgeranylpyrophosphate synthase complexed with BPH-1182

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