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- ChemComp-04W: 2-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 04W
NameName: 2-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid / Synonyms: BPH-1186

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Chemical information

Composition
Formula: C24H31NO6 / Number of atoms: 62 / Formula weight: 429.506 / Formal charge: 0
Others

3sfq
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 04W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SFQ
History
Create componentJun 17, 2011
Modify formulaJun 17, 2011
Modify synonymsFeb 16, 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 12.01[O-][N+](=O)c2ccc(OCc1cccc(OCCCCCCCCCC)c1)c(c2)C(=O)O
CACTVS 3.370CCCCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)[N+]([O-])=O)c1
OpenEye OEToolkits 1.7.2CCCCCCCCCCOc1cccc(c1)COc2ccc(cc2C(=O)O)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)[N+]([O-])=O)c1
OpenEye OEToolkits 1.7.2CCCCCCCCCCOc1cccc(c1)COc2ccc(cc2C(=O)O)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C24H31NO6/c1-2-3-4-5-6-7-8-9-15-30-21-12-10-11-19(16-21)18-31-23-14-13-20(25(28)29)17-22(23)24(26)27/h10-14,16-17H,2-9,15,18H2,1H3,(H,26,27)

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InChIKey

InChI 1.03JVCSVSPXQNVWLW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid
OpenEye OEToolkits 1.7.22-[(3-decoxyphenyl)methoxy]-5-nitro-benzoic acid

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PDB entries

Showing all 1 items

PDB-5hn9:
Crystal structure of Plasmodium vivax geranylgeranylpyrophosphate synthase complexed with BPH-1186

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