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- ChemComp-WEF: N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: WEF
NameName: N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine

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Chemical information

Composition
Formula: C21H17F3N2O4S / Number of atoms: 48 / Formula weight: 450.431 / Formal charge: 0
Others

4wet

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WEF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WET
History
Create componentSep 25, 2014
Initial releaseJan 21, 2015
External linksUniChem / ChemSpider / PubChem / ZINC / 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(O)C(NC(=O)c1sc(nc1C)c2ccc(cc2)C(F)(F)F)Cc3ccc(O)cc3
CACTVS 3.385Cc1nc(sc1C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 1.9.2Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NC(Cc3ccc(cc3)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1nc(sc1C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 1.9.2Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H17F3N2O4S/c1-11-17(31-19(25-11)13-4-6-14(7-5-13)21(22,23)24)18(28)26-16(20(29)30)10-12-2-8-15(27)9-3-12/h2-9,16,27H,10H2,1H3,(H,26,28)(H,29,30)/t16-/m0/s1

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InChIKey

InChI 1.03VRYKCDADDIVMLC-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine
OpenEye OEToolkits 1.9.2(2S)-3-(4-hydroxyphenyl)-2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]carbonylamino]propanoic acid

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PDB entries

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PDB-4wet:
Crystal structure of E.Coli DsbA in complex with compound 16

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