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- ChemComp-8IH: (2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8IH
NameName: (2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic acid

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Chemical information

Composition
Formula: C17H13Cl2F3O2 / Number of atoms: 37 / Formula weight: 377.185 / Formal charge: 0
Others

7x3m

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8IH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7X3M
History
Create componentMar 8, 2022
Initial releaseMar 8, 2023
External linksUniChem / ChemSpider / PubChem / 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[CH](C(O)=O)c1ccc(c2cc(Cl)cc(Cl)c2)c(c1)C(F)(F)F
OpenEye OEToolkits 2.0.7CCC(c1ccc(c(c1)C(F)(F)F)c2cc(cc(c2)Cl)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](C(O)=O)c1ccc(c2cc(Cl)cc(Cl)c2)c(c1)C(F)(F)F
OpenEye OEToolkits 2.0.7CC[C@H](c1ccc(c(c1)C(F)(F)F)c2cc(cc(c2)Cl)Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C17H13Cl2F3O2/c1-2-13(16(23)24)9-3-4-14(15(7-9)17(20,21)22)10-5-11(18)8-12(19)6-10/h3-8,13H,2H2,1H3,(H,23,24)/t13-/m1/s1

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InChIKey

InChI 1.03MVMIGKWIRSPCJY-CYBMUJFWSA-N

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PDB entries

Showing all 1 items

PDB-7x3m:
Crystal structure of Aldo-keto reductase 1C3 complexed with compound S07045

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