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- ChemComp-LFS: (1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-isopropylphen... -

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Basic information

EntryDatabase: PDB chemical components / ID: LFS
NameName: (1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-isopropylphenylcarbamate

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Chemical information

Composition
Formula: C21H22FN3O2 / Number of atoms: 49 / Formula weight: 367.417 / Formal charge: 0
Others

4cka

Type: non-polymer / PDB classification: HETAIN / Three letter code: LFS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CKA
History
Create componentJan 2, 2014
Initial releaseJul 30, 2014
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 12.01Fc1ccc(cc1)C(OC(=O)Nc2ccc(cc2)C(C)C)Cn3ccnc3
CACTVS 3.385CC(C)c1ccc(NC(=O)O[CH](Cn2ccnc2)c3ccc(F)cc3)cc1
OpenEye OEToolkits 1.7.6CC(C)c1ccc(cc1)NC(=O)OC(Cn2ccnc2)c3ccc(cc3)F

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SMILES CANONICAL

CACTVS 3.385CC(C)c1ccc(NC(=O)O[C@H](Cn2ccnc2)c3ccc(F)cc3)cc1
OpenEye OEToolkits 1.7.6CC(C)c1ccc(cc1)NC(=O)O[C@H](Cn2ccnc2)c3ccc(cc3)F

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InChI

InChI 1.03InChI=1S/C21H22FN3O2/c1-15(2)16-5-9-19(10-6-16)24-21(26)27-20(13-25-12-11-23-14-25)17-3-7-18(22)8-4-17/h3-12,14-15,20H,13H2,1-2H3,(H,24,26)/t20-/m1/s1

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InChIKey

InChI 1.03OMXCIRVMHPGVCD-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl [4-(propan-2-yl)phenyl]carbamate
OpenEye OEToolkits 1.7.6[(1S)-1-(4-fluorophenyl)-2-imidazol-1-yl-ethyl] N-(4-propan-2-ylphenyl)carbamate

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PDB entries

Showing all 1 items

PDB-4cka:
STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH (S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4- isopropylphenylcarbamate (LFS)

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