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BDB : Summary
Code ![](/pdbe/static/images/help.png)
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BDB
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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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4,4'-BIPHENYLDIBORONIC 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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C12 H12 B2 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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241.843 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 |
OB(O)c1ccc(cc1)c2ccc(cc2)B(O)O |
SMILES
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CACTVS |
3.341 |
OB(O)c1ccc(cc1)c2ccc(cc2)B(O)O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
B(c1ccc(cc1)c2ccc(cc2)B(O)O)(O)O |
Canonical SMILES
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CACTVS |
3.341 |
OB(O)c1ccc(cc1)c2ccc(cc2)B(O)O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
B(c1ccc(cc1)c2ccc(cc2)B(O)O)(O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H12B2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8,15-18H |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SLHKDOGTVUCXKX-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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30 (18 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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2001-11-20
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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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