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- ChemComp-5UR: (1S)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluor... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5UR
NameName: (1S)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate

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Chemical information

Composition
Formula: C19H13Cl2F3N2O2 / Number of atoms: 41 / Formula weight: 429.22 / Formal charge: 0
Others

7rkt

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5UR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RKT
History
Create componentJul 23, 2021
Initial releaseJul 27, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01FC(F)(F)c1cccc(c1)C(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
CACTVS 3.385FC(F)(F)c1cccc(c1)C(=O)O[CH](Cn2ccnc2)c3ccc(Cl)cc3Cl
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(F)(F)F)C(=O)OC(Cn2ccnc2)c3ccc(cc3Cl)Cl

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cccc(c1)C(=O)O[C@H](Cn2ccnc2)c3ccc(Cl)cc3Cl
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(F)(F)F)C(=O)O[C@H](Cn2ccnc2)c3ccc(cc3Cl)Cl

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InChI

InChI 1.03InChI=1S/C19H13Cl2F3N2O2/c20-14-4-5-15(16(21)9-14)17(10-26-7-6-25-11-26)28-18(27)12-2-1-3-13(8-12)19(22,23)24/h1-9,11,17H,10H2/t17-/m1/s1

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InChIKey

InChI 1.03SBOYKSSFXZSLMV-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate
OpenEye OEToolkits 2.0.7[(1~{S})-1-(2,4-dichlorophenyl)-2-imidazol-1-yl-ethyl] 3-(trifluoromethyl)benzoate

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PDB entries

Showing all 1 items

PDB-7rkt:
Naegleria fowleri CYP51 (NfCYP51) complex with (S)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate

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