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



VBV : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O2 O O1 N N N 0 5.671 -1.247 0.603
2 O3 O O2 N N N 0 -5.734 0.012 -1.398
3 O5 O O3 N N N 0 -5.669 -1.255 0.589
4 C1 C C3 N Y N 0 2.822 -1.199 0.043
5 C7 C C1 N Y N 0 -1.441 -1.206 0.038
6 C C C2 N Y N 0 3.51 0.0 0.043
7 O O O4 N N N 0 5.671 1.252 0.595
8 C10 C C4 N Y N 0 -2.821 1.199 0.045
9 C11 C C5 N Y N 0 -1.441 1.205 0.035
10 C2 C C6 N Y N 0 1.441 -1.205 0.042
11 C3 C C7 N Y N 0 0.742 0.0 0.04
12 C4 C C8 N Y N 0 1.441 1.205 0.04
13 C5 C C9 N Y N 0 2.821 1.199 0.041
14 C6 C C10 N Y N 0 -0.742 0.0 0.037
15 C8 C C11 N Y N 0 -2.821 -1.2 0.036
16 C9 C C12 N Y N 0 -3.51 0.0 0.04
17 O1 O O5 N N N 0 5.73 -0.004 -1.399
18 O4 O O6 N N N 0 -5.67 1.244 0.611
19 S S S1 N N N 0 5.272 0.0 0.052
20 S1 S S2 N N N 0 -5.272 -0.001 0.053
21 H1 H H1 N N N 0 -0.904 -2.142 0.035
22 H2 H H2 N N N 0 3.365 -2.133 0.044
23 H3 H H3 N N N 0 -3.365 2.132 0.048
24 H4 H H4 N N N 0 -0.904 2.142 0.035
25 H5 H H5 N N N 0 0.904 -2.142 0.042
26 H6 H H6 N N N 0 0.904 2.142 0.038
27 H7 H H7 N N N 0 3.364 2.133 0.041
28 H8 H H8 N N N 0 -3.364 -2.133 0.032
29 H9 H H9 N N N 0 -6.695 0.013 -1.505
30 H10 H H10 N N N 0 6.691 -0.004 -1.509



VBV : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 S O S doub 1.42 N N
2 O S O S doub 1.42 N N
3 S O1 S O sing 1.52 N N
4 S C S C sing 1.76 N N
5 C5 C C C doub 1.38 N Y
6 C5 C4 C C sing 1.38 N Y
7 C C1 C C sing 1.38 N Y
8 C4 C3 C C doub 1.39 N Y
9 C1 C2 C C doub 1.38 N Y
10 C3 C2 C C sing 1.39 N Y
11 C3 C6 C C sing 1.48 N N
12 C11 C6 C C doub 1.39 N Y
13 C11 C10 C C sing 1.38 N Y
14 C6 C7 C C sing 1.39 N Y
15 C10 C9 C C doub 1.38 N Y
16 C7 C8 C C doub 1.38 N Y
17 C9 C8 C C sing 1.38 N Y
18 C9 S1 C S sing 1.76 N N
19 O5 S1 O S doub 1.42 N N
20 S1 O4 S O doub 1.42 N N
21 S1 O3 S O sing 1.52 N N
22 C7 H1 C H sing 1.08 N N
23 C1 H2 C H sing 1.08 N N
24 C10 H3 C H sing 1.08 N N
25 C11 H4 C H sing 1.08 N N
26 C2 H5 C H sing 1.08 N N
27 C4 H6 C H sing 1.08 N N
28 C5 H7 C H sing 1.08 N N
29 C8 H8 C H sing 1.08 N N
30 O3 H9 O H sing 0.97 N N
31 O1 H10 O H sing 0.97 N N



VBV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
VBV 6xqr Open in New Window Bound ligand 2 1