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O55 : Summary
Code ![](/pdbe/static/images/help.png)
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O55
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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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1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
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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 H19 Br N4 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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443.315 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(Br)cc2O)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1NC(=O)NCCNCc2ccc(cc2O)Br)S(=O)(=O)N |
Canonical SMILES
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CACTVS |
3.385 |
N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(Br)cc2O)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1NC(=O)NCCNCc2ccc(cc2O)Br)S(=O)(=O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H19BrN4O4S/c17-12-2-1-11(15(22)9-12)10-19-7-8-20-16(23)21-13-3-5-14(6-4-13)26(18,24)25/h1-6,9,19,22H,7-8,10H2,(H2,18,24,25)(H2,20,21,23) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VTRVGGSRBCQHQF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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45 (26 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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2020-02-05
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Last modified at ![](/pdbe/static/images/help.png)
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2020-09-18
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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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