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B7O : Summary
Code ![](/pdbe/static/images/help.png)
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B7O
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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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~{N}-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
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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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C26 H26 N2 O4
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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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430.496 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 |
CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3ccc4OCCOc4c3)cc2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc4c(c3)OCCO4 |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3ccc4OCCOc4c3)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc4c(c3)OCCO4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C26H26N2O4/c1-26(2,3)19-7-4-17(5-8-19)24(29)27-20-9-11-21(12-10-20)28-25(30)18-6-13-22-23(16-18)32-15-14-31-22/h4-13,16H,14-15H2,1-3H3,(H,27,29)(H,28,30) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DRELUPFLXXDYEO-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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58 (32 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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2019-01-18
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Last modified at ![](/pdbe/static/images/help.png)
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2019-12-27
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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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