Chemical Components in the PDB

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VAJ : Summary

Code

VAJ

One-letter code

X

Molecule name

[1,1'-biphenyl]-3,4'-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [1,1'-biphenyl]-3,4'-dicarboxylic acid
OpenEye OEToolkits 2.0.7 3-(4-carboxyphenyl)benzoic acid

Formula

C14 H10 O4

Formal charge

0

Molecular weight

242.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(ccc(c1cc(ccc1)C(=O)O)cc2)C(O)=O
SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)c2cccc(c2)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C(=O)O)c2ccc(cc2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)c2cccc(c2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C(=O)O)c2ccc(cc2)C(=O)O

IUPAC InChI

InChI=1S/C14H10O4/c15-13(16)10-6-4-9(5-7-10)11-2-1-3-12(8-11)14(17)18/h1-8H,(H,15,16)(H,17,18)

IUPAC InChI key

GSYIVQLTSZFJRV-UHFFFAOYSA-N
VAJ

wwPDB Information

Atom count

28 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-22

Last modified at

2021-11-26

Status

Released

Obsoleted

Not Assigned



VAJ : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 3.266 0.111 0.001
2 C2 C C2 N Y N 0 2.818 -1.213 0.003
3 C3 C C3 N Y N 0 1.468 -1.482 0.003
4 C4 C C4 N Y N 0 0.548 -0.434 0.001
5 C7 C C5 N Y N 0 -0.906 -0.725 0.001
6 C9 C C6 N Y N 0 -2.708 -2.321 -0.004
7 C10 C C7 N Y N 0 -3.627 -1.291 -0.001
8 C13 C C8 N N N 0 -4.175 1.139 0.001
9 C C C9 N N N 0 4.714 0.401 0.001
10 O O O1 N N N 0 5.516 -0.512 0.003
11 C11 C C10 N Y N 0 -3.192 0.037 -0.002
12 C12 C C11 N Y N 0 -1.826 0.319 -0.002
13 C5 C C12 N Y N 0 0.993 0.888 -0.001
14 C6 C C13 N Y N 0 2.343 1.16 -0.007
15 C8 C C14 N Y N 0 -1.354 -2.046 -0.003
16 O1 O O2 N N N 0 5.145 1.677 -0.001
17 O2 O O3 N N N 0 -3.795 2.293 0.0
18 O3 O O4 N N N 0 -5.494 0.865 0.005
19 H1 H H1 N N N 0 3.531 -2.025 0.004
20 H2 H H2 N N N 0 1.122 -2.505 0.004
21 H3 H H3 N N N 0 -3.049 -3.345 -0.003
22 H4 H H4 N N N 0 -4.684 -1.511 0.002
23 H5 H H5 N N N 0 -1.484 1.343 -0.003
24 H6 H H6 N N N 0 0.28 1.698 -0.002
25 H7 H H7 N N N 0 2.688 2.183 -0.009
26 H8 H H8 N N N 0 -0.641 -2.857 -0.005
27 H9 H H9 N N N 0 6.102 1.817 -0.001
28 H10 H H10 N N N 0 -6.1 1.619 0.007



VAJ : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C O C doub 1.22 N N
2 C O1 C O sing 1.35 N N
3 C C1 C C sing 1.48 N N
4 C6 C1 C C doub 1.4 N Y
5 C6 C5 C C sing 1.38 N Y
6 C1 C2 C C sing 1.4 N Y
7 C5 C4 C C doub 1.39 N Y
8 C2 C3 C C doub 1.38 N Y
9 C4 C3 C C sing 1.39 N Y
10 C4 C7 C C sing 1.48 N N
11 C8 C7 C C doub 1.39 N Y
12 C8 C9 C C sing 1.38 N Y
13 C7 C12 C C sing 1.39 N Y
14 C9 C10 C C doub 1.38 N Y
15 C12 C11 C C doub 1.39 N Y
16 C10 C11 C C sing 1.4 N Y
17 C11 C13 C C sing 1.48 N N
18 C13 O2 C O doub 1.21 N N
19 C13 O3 C O sing 1.35 N N
20 C2 H1 C H sing 1.08 N N
21 C3 H2 C H sing 1.08 N N
22 C9 H3 C H sing 1.08 N N
23 C10 H4 C H sing 1.08 N N
24 C12 H5 C H sing 1.08 N N
25 C5 H6 C H sing 1.08 N N
26 C6 H7 C H sing 1.08 N N
27 C8 H8 C H sing 1.08 N N
28 O1 H9 O H sing 0.97 N N
29 O3 H10 O H sing 0.97 N N



VAJ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
VAJ 7jhq Open in New Window Bound ligand 4 1