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- ChemComp-TBX: (3~{S})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: TBX
NameName: (3~{S})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
Synonyms: (S)-tebuconazole

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Chemical information

Composition
Formula: C16H22ClN3O / Number of atoms: 43 / Formula weight: 307.818 / Formal charge: 0
Others

5eab

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TBX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EAB
History
Create componentOct 20, 2015
Initial releaseFeb 10, 2016
Modify synonymsJun 5, 2020
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 3.385CC(C)(C)[C](O)(CCc1ccc(Cl)cc1)Cn2cncn2
OpenEye OEToolkits 2.0.4CC(C)(C)C(CCc1ccc(cc1)Cl)(Cn2cncn2)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)[C@@](O)(CCc1ccc(Cl)cc1)Cn2cncn2
OpenEye OEToolkits 2.0.4CC(C)(C)[C@@](CCc1ccc(cc1)Cl)(Cn2cncn2)O

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InChI

InChI 1.03InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/t16-/m1/s1

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InChIKey

InChI 1.03PXMNMQRDXWABCY-MRXNPFEDSA-N

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PDB entries

Showing all 1 items

PDB-5eab:
Saccharomyces cerevisiae CYP51 complexed with the plant pathogen inhibitor S-tebuconazole

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