VBV

[1,1'-biphenyl]-4,4'-disulfonic acid

Created:	2020-07-24
Last modified:	2021-12-15

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1 entries where VBV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	12

2D diagram of VBV

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Chemical Component Summary
Name	[1,1'-biphenyl]-4,4'-disulfonic acid
Systematic Name (OpenEye OEToolkits)	4-(4-sulfophenyl)benzenesulfonic acid
Formula	C₁₂ H₁₀ O₆ S₂
Molecular Weight	314.334
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(c2ccc(c1ccc(cc1)S(O)(=O)=O)cc2)(=O)O
SMILES	CACTVS	3.385	O[S](=O)(=O)c1ccc(cc1)c2ccc(cc2)[S](O)(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2ccc(cc2)S(=O)(=O)O)S(=O)(=O)O
Canonical SMILES	CACTVS	3.385	O[S](=O)(=O)c1ccc(cc1)c2ccc(cc2)[S](O)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2ccc(cc2)S(=O)(=O)O)S(=O)(=O)O
InChI	InChI	1.03	InChI=1S/C12H10O6S2/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18/h1-8H,(H,13,14,15)(H,16,17,18)
InChIKey	InChI	1.03	ABSXMLODUTXQDJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	79202
CCDC/CSD	RAHWAA, SOMJOU, KOSPOA, SITGOS, QEQCOF, GAXTUW, QOSQIA, TIJMEE, MAXZUG, MOFLIC, ADIYUI, ELAROZ, ELARAL, PAVYIU, MERTUY, TIQHOR, QOSTAV, NUQTAV, QOWVAZ, CACBIT, LIFTOK, MERTOS, SITDOP, ADIYES, MERVAG, APOMIC, MUQKUF, NUTNOH, ESIXEL, NUTBIP, PAVZER, SUWZAL, KEYSAJ, NUTNUN, LIFTIE, KEYSIR, PAVZAN, KOSNUE, KOVNOA, KEYSEN, IBELEG, PAVYOA, KOVNUG, NUTBOV, KEYRUC
COD	2012240, 2217220, 2104571, 2104572, 4308268, 4308265, 4000068, 4000071, 4000073, 4000075, 4000076, 4000077

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.