Chemical Components in the PDB

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VBV : Summary

Code

VBV

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 [1,1'-biphenyl]-4,4'-disulfonic acid
OpenEye OEToolkits 2.0.7 4-(4-sulfophenyl)benzenesulfonic acid

Formula

C12 H10 O6 S2

Formal charge

0

Molecular weight

314.334 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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)

IUPAC InChI key

ABSXMLODUTXQDJ-UHFFFAOYSA-N
VBV

wwPDB Information

Atom count

30 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-24

Last modified at

2021-12-10

Status

Released

Obsoleted

Not Assigned