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- ChemComp-UDO: (S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: UDO
NameName: (S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

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Chemical information

Composition
Formula: C24H21ClF3N3O / Number of atoms: 53 / Formula weight: 459.891 / Formal charge: 0
Others

3zg2

Type: non-polymer / PDB classification: HETAIN / Three letter code: UDO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZG2
History
Create componentDec 14, 2012
Modify nameDec 17, 2012
Initial releaseSep 25, 2013
Modify descriptorSep 5, 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 12.01O=C(N2CCN(c1ccc(cc1)C(F)(F)F)CC2)C(c3ccc(Cl)cc3)c4cccnc4
CACTVS 3.385FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)[CH](c3ccc(Cl)cc3)c4cccnc4
OpenEye OEToolkits 1.9.2c1cc(cnc1)C(c2ccc(cc2)Cl)C(=O)N3CCN(CC3)c4ccc(cc4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)[C@@H](c3ccc(Cl)cc3)c4cccnc4
OpenEye OEToolkits 1.9.2c1cc(cnc1)[C@H](c2ccc(cc2)Cl)C(=O)N3CCN(CC3)c4ccc(cc4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/m0/s1

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InChIKey

InChI 1.03OJFZYAQGMWSUID-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-(4-chlorophenyl)-2-(pyridin-3-yl)-1-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}ethanone
OpenEye OEToolkits 1.9.2(2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

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PDB entries

Showing all 1 items

PDB-3zg2:
Sterol 14 alpha-demethylase (CYP51) from Trypanosoma cruzi in complex with the pyridine inhibitor (S)-2-(4-chlorophenyl)-2-(pyridin-3-yl)-1- (4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)ethanone (EPL-BS1246,UDO)

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