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- ChemComp-TCU: 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL -

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Basic information

EntryDatabase: PDB chemical components / ID: TCU
NameName: 5-hexyl-2-(2-methylphenoxy)phenol / Synonyms: 2-(O-TOLYLOXY)-5-HEXYLPHENOL

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Chemical information

Composition
Formula: C19H24O2 / Number of atoms: 45 / Formula weight: 284.393 / Formal charge: 0
Others

2x22

Type: non-polymer / PDB classification: HETAIN / Three letter code: TCU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X22
History
Create componentJan 10, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O(c1c(cccc1)C)c2ccc(cc2O)CCCCCC
CACTVS 3.352CCCCCCc1ccc(Oc2ccccc2C)c(O)c1
OpenEye OEToolkits 1.6.1CCCCCCc1ccc(c(c1)O)Oc2ccccc2C

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SMILES CANONICAL

CACTVS 3.352CCCCCCc1ccc(Oc2ccccc2C)c(O)c1
OpenEye OEToolkits 1.6.1CCCCCCc1ccc(c(c1)O)Oc2ccccc2C

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InChI

InChI 1.03InChI=1S/C19H24O2/c1-3-4-5-6-10-16-12-13-19(17(20)14-16)21-18-11-8-7-9-15(18)2/h7-9,11-14,20H,3-6,10H2,1-2H3

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InChIKey

InChI 1.03KSWHNTPMGZKIOB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-hexyl-2-(2-methylphenoxy)phenol
OpenEye OEToolkits 1.6.15-hexyl-2-(2-methylphenoxy)phenol

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PDB entries

Showing all 5 items

PDB-2x22:
crystal structure of M. tuberculosis InhA inhibited by PT70

PDB-2x23:
crystal structure of M. tuberculosis InhA inhibited by PT70

PDB-4bnm:
Crystal structure of S. aureus FabI in complex with NADP and 5-hexyl- 2-(2-methylphenoxy)phenol

PDB-5coq:
The effect of valine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility

PDB-5cp8:
The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility

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