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- ChemComp-34K: (2E)-2-{2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 34K
NameName: (2E)-2-{2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid

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Chemical information

Composition
Formula: C18H13BrN4O4S / Number of atoms: 41 / Formula weight: 461.289 / Formal charge: 0
Others

4tqb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 34K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TQB
History
Create componentJun 16, 2014
Initial releaseAug 13, 2014
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=N(=O)c1ccccc1CC(=N/Nc2nc(cs2)c3ccc(Br)cc3)\C(=O)O
CACTVS 3.385OC(=O)C(Cc1ccccc1[N](=O)=O)=NNc2scc(n2)c3ccc(Br)cc3
OpenEye OEToolkits 1.9.2c1ccc(c(c1)CC(=NNc2nc(cs2)c3ccc(cc3)Br)C(=O)O)N(=O)=O

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SMILES CANONICAL

CACTVS 3.385OC(=O)\C(Cc1ccccc1[N](=O)=O)=N\Nc2scc(n2)c3ccc(Br)cc3
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C/C(=N\Nc2nc(cs2)c3ccc(cc3)Br)/C(=O)O)N(=O)=O

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InChI

InChI 1.03InChI=1S/C18H13BrN4O4S/c19-13-7-5-11(6-8-13)15-10-28-18(20-15)22-21-14(17(24)25)9-12-3-1-2-4-16(12)23(26)27/h1-8,10H,9H2,(H,20,22)(H,24,25)/b21-14+

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InChIKey

InChI 1.03OHRDQFFRIALSLB-KGENOOAVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-2-{2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
OpenEye OEToolkits 1.9.2(2E)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid

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PDB entries

Showing all 1 items

PDB-4tqb:
The co-complex structure of the translation initiation factor eIF4E with the inhibitor 4EGI-1 reveals an allosteric mechanism for dissociating eIF4G

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