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34K : Summary
Code
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34K
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One-letter code
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X
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Molecule name
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(2E)-2-{2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
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Systematic names
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Formula
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C18 H13 Br N4 O4 S
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Formal charge
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0
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Molecular weight
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461.289 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=N(=O)c1ccccc1CC(=N/Nc2nc(cs2)c3ccc(Br)cc3)\C(=O)O |
SMILES
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CACTVS |
3.385 |
OC(=O)C(Cc1ccccc1[N](=O)=O)=NNc2scc(n2)c3ccc(Br)cc3 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
c1ccc(c(c1)CC(=NNc2nc(cs2)c3ccc(cc3)Br)C(=O)O)N(=O)=O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)\C(Cc1ccccc1[N](=O)=O)=N\Nc2scc(n2)c3ccc(Br)cc3 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
c1ccc(c(c1)C/C(=N\Nc2nc(cs2)c3ccc(cc3)Br)/C(=O)O)N(=O)=O |
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IUPAC InChI | InChI=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+ |
IUPAC InChI key | OHRDQFFRIALSLB-KGENOOAVSA-N |
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wwPDB Information |
Atom count
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41 (28 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2014-06-16
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Last modified at
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2014-09-05
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Status
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Released
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Obsoleted
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Not Assigned
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