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- ChemComp-VZE: 5-[[octyl-[[4-(2-oxidanylphenoxy)phenyl]methyl]amino]methyl]-2-ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: VZE
NameName: 5-[[octyl-[[4-(2-oxidanylphenoxy)phenyl]methyl]amino]methyl]-2-phenoxy-phenol

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Chemical information

Composition
Formula: C34H39NO4 / Number of atoms: 78 / Formula weight: 525.678 / Formal charge: 0
Others

8otl

Type: non-polymer / PDB classification: HETAIN / Three letter code: VZE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8OTL
History
Create componentApr 21, 2023
Initial releaseJan 24, 2024
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

CACTVS 3.385CCCCCCCCN(Cc1ccc(Oc2ccccc2O)cc1)Cc3ccc(Oc4ccccc4)c(O)c3
OpenEye OEToolkits 2.0.7CCCCCCCCN(Cc1ccc(cc1)Oc2ccccc2O)Cc3ccc(c(c3)O)Oc4ccccc4

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCN(Cc1ccc(Oc2ccccc2O)cc1)Cc3ccc(Oc4ccccc4)c(O)c3
OpenEye OEToolkits 2.0.7CCCCCCCCN(Cc1ccc(cc1)Oc2ccccc2O)Cc3ccc(c(c3)O)Oc4ccccc4

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InChI

InChI 1.06InChI=1S/C34H39NO4/c1-2-3-4-5-6-12-23-35(25-27-17-20-30(21-18-27)39-33-16-11-10-15-31(33)36)26-28-19-22-34(32(37)24-28)38-29-13-8-7-9-14-29/h7-11,13-22,24,36-37H,2-6,12,23,25-26H2,1H3

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InChIKey

InChI 1.06LSXDYGAOQCUIBL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8otl:
structure of InhA from Mycobacterium tuberculosis in complex with 5-(((4-(2-hydroxyphenoxy)benzyl)(octyl)amino)methyl)-2-phenoxyphenol

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