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7X4 : Summary
Code ![](/pdbe/static/images/help.png)
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7X4
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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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3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide
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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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C17 H14 Cl N5 O4 S
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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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419.842 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 |
10.04 |
O=S(=O)(N)c1cccc(c1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34 |
SMILES
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CACTVS |
3.341 |
N[S](=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(cc(c1)S(=O)(=O)N)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl |
Canonical SMILES
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CACTVS |
3.341 |
N[S](=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(cc(c1)S(=O)(=O)N)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H14ClN5O4S/c18-12-4-5-13-16(27-9-26-13)15(12)22-14-6-7-20-17(23-14)21-10-2-1-3-11(8-10)28(19,24)25/h1-8H,9H2,(H2,19,24,25)(H2,20,21,22,23) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | TZHCXOMEOHEZDX-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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42 (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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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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2008-06-27
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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