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- ChemComp-0MZ: 2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinyliden... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0MZ
NameName: 2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide

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Chemical information

Composition
Formula: C19H15F3N4O3S / Number of atoms: 45 / Formula weight: 436.408 / Formal charge: 0
Others

4e28

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0MZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E28
History
Create componentMar 9, 2012
Other modificationMar 9, 2012
Other modificationMay 11, 2012
Other modificationNov 6, 2012
Initial releaseNov 9, 2012
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(Nc1cc(ccc1)C(F)(F)F)CC2SC(/N=C2O)=N\N=C\c3ccccc3O
CACTVS 3.370OC1=NC(S[CH]1CC(=O)Nc2cccc(c2)C(F)(F)F)=NN=Cc3ccccc3O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C=NN=C2N=C(C(S2)CC(=O)Nc3cccc(c3)C(F)(F)F)O)O

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SMILES CANONICAL

CACTVS 3.370OC1=N\C(S[C@H]1CC(=O)Nc2cccc(c2)C(F)(F)F)=N\N=C\c3ccccc3O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)/C=N/N=C\2/N=C([C@@H](S2)CC(=O)Nc3cccc(c3)C(F)(F)F)O)O

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InChI

InChI 1.03InChI=1S/C19H15F3N4O3S/c20-19(21,22)12-5-3-6-13(8-12)24-16(28)9-15-17(29)25-18(30-15)26-23-10-11-4-1-2-7-14(11)27/h1-8,10,15,27H,9H2,(H,24,28)(H,25,26,29)/b23-10+/t15-/m0/s1

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InChIKey

InChI 1.03OBVIGUGYWMTZGZ-MQEPLNOPSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide
OpenEye OEToolkits 1.7.62-[(2Z,5S)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxidanyl-5H-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-4e28:
Structure of human thymidylate synthase in inactive conformation with a novel non-peptidic inhibitor

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