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- ChemComp-04M: 5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 04M
NameName: 5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid
Synonyms: BPH-1158

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Chemical information

Composition
Formula: C26H35NO7S / Number of atoms: 70 / Formula weight: 505.624 / Formal charge: 0
Others

3sfn
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 04M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SFN
History
Create componentJun 16, 2011
Modify synonymsJan 28, 2015
Initial releaseSep 7, 2016
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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=S(=O)(N1CCOCC1)c3cc(C(=O)O)c(OCc2cccc(OCCCCCCCC)c2)cc3
CACTVS 3.370CCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)[S](=O)(=O)N3CCOCC3)c1
OpenEye OEToolkits 1.7.2CCCCCCCCOc1cccc(c1)COc2ccc(cc2C(=O)O)S(=O)(=O)N3CCOCC3

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)[S](=O)(=O)N3CCOCC3)c1
OpenEye OEToolkits 1.7.2CCCCCCCCOc1cccc(c1)COc2ccc(cc2C(=O)O)S(=O)(=O)N3CCOCC3

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InChI

InChI 1.03InChI=1S/C26H35NO7S/c1-2-3-4-5-6-7-15-33-22-10-8-9-21(18-22)20-34-25-12-11-23(19-24(25)26(28)29)35(30,31)27-13-16-32-17-14-27/h8-12,18-19H,2-7,13-17,20H2,1H3,(H,28,29)

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InChIKey

InChI 1.03CMGIINZLEYERNR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid
OpenEye OEToolkits 1.7.25-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]benzoic acid

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PDB entries

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PDB-5hn7:
Crystal structure of Plasmodium vivax geranylgeranylpyrophosphate synthase complexed with BPH-1158

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