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1HF : Summary
Code ![](/pdbe/static/images/help.png)
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1HF
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C16 H10 N4 O6 S2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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418.404 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=S(=O)(O)c4ccc3c(C(=N\N=C1/S/C(C(=O)N1)=C\c2occc2)/C(=O)N3)c4 |
SMILES
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CACTVS |
3.370 |
O[S](=O)(=O)c1ccc2NC(=O)C(=NN=C3NC(=O)C(S3)=Cc4occc4)c2c1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(oc1)C=C2C(=O)NC(=NN=C3c4cc(ccc4NC3=O)S(=O)(=O)O)S2 |
Canonical SMILES
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CACTVS |
3.370 |
O[S](=O)(=O)c1ccc2NC(=O)C(=N/N=C\3NC(=O)C(/S\3)=C/c4occc4)/c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(oc1)/C=C\2/C(=O)N/C(=N/N=C/3\c4cc(ccc4NC3=O)S(=O)(=O)O)/S2 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H10N4O6S2/c21-14-12(6-8-2-1-5-26-8)27-16(18-14)20-19-13-10-7-9(28(23,24)25)3-4-11(10)17-15(13)22/h1-7H,(H,17,19,22)(H,18,20,21)(H,23,24,25)/b12-6- |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DBUSJFAIUHYMER-SDQBBNPISA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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38 (28 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2013-02-06
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Last modified at ![](/pdbe/static/images/help.png)
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2020-02-14
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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