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- ChemComp-5L9: (2~{S})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5L9
NameName: (2~{S})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
Synonyms: S-desthio-prothioconazole

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Chemical information

Composition
Formula: C14H15Cl2N3O / Number of atoms: 35 / Formula weight: 312.194 / Formal charge: 0
Others

5ead

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5L9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EAD
History
Create componentOct 19, 2015
Initial releaseFeb 10, 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

CACTVS 3.385O[C](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3
OpenEye OEToolkits 2.0.4c1ccc(c(c1)CC(Cn2cncn2)(C3(CC3)Cl)O)Cl

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SMILES CANONICAL

CACTVS 3.385O[C@](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3
OpenEye OEToolkits 2.0.4c1ccc(c(c1)C[C@](Cn2cncn2)(C3(CC3)Cl)O)Cl

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InChI

InChI 1.03InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2/t14-/m0/s1

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InChIKey

InChI 1.03HHUQPWODPBDTLI-AWEZNQCLSA-N

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PDB entries

Showing all 1 items

PDB-5ead:
Saccharomyces cerevisiae CYP51 complexed with the plant pathogen inhibitor S-desthio-prothioconazole

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