Chemical Components in the PDB

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0BJ : Summary

Code

0BJ

One-letter code

X

Molecule name

methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3-oxidanyl-benzoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3-oxidanyl-benzoate

Formula

C16 H14 O6

Formal charge

0

Molecular weight

302.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)c1cc(C)cc(O)c1C(=O)c2c(O)cccc2O
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c(c1)O)C(=O)c2c(cccc2O)O)C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)c1cc(C)cc(O)c1C(=O)c2c(O)cccc2O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c(c1)O)C(=O)c2c(cccc2O)O)C(=O)OC

IUPAC InChI

InChI=1S/C16H14O6/c1-8-6-9(16(21)22-2)13(12(19)7-8)15(20)14-10(17)4-3-5-11(14)18/h3-7,17-19H,1-2H3

IUPAC InChI key

HZZOIPFDIKYDFZ-UHFFFAOYSA-N
0BJ

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-08

Last modified at

2022-04-15

Status

Released

Obsoleted

Not Assigned



0BJ : Atoms of Molecule

Total Number of Atoms: 36
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C14 C C1 N N N 0 0.605 0.37 1.04
2 C5 C C2 N N N 0 -0.993 -4.28 -0.2
3 C6 C C3 N Y N 0 -2.835 -0.392 -0.311
4 C11 C C4 N Y N 0 -1.375 1.811 0.571
5 C8 C C5 N Y N 0 -3.408 0.867 -0.297
6 C9 C C6 N N N 0 -4.83 1.047 -0.761
7 C10 C C7 N Y N 0 -2.687 1.961 0.14
8 C13 C C8 N Y N 0 -0.784 0.542 0.573
9 C1 C C9 N Y N 0 -1.524 -0.568 0.121
10 C15 C C10 N Y N 0 1.714 0.388 0.073
11 C16 C C11 N Y N 0 3.025 0.112 0.494
12 C18 C C12 N Y N 0 4.06 0.132 -0.426
13 C19 C C13 N Y N 0 3.808 0.424 -1.753
14 C2 C C14 N N N 0 -0.915 -1.915 0.117
15 C20 C C15 N Y N 0 2.521 0.698 -2.179
16 C21 C C16 N Y N 0 1.469 0.677 -1.279
17 O12 O O1 N N N 0 -0.671 2.889 0.998
18 O17 O O2 N N N 0 3.276 -0.174 1.796
19 O22 O O3 N N N 0 0.207 0.941 -1.7
20 O23 O O4 N N N 0 0.835 0.218 2.225
21 O3 O O5 N N N 0 0.254 -2.054 0.416
22 O4 O O6 N N N 0 -1.657 -2.988 -0.218
23 H1 H H1 N N N 0 -0.621 -4.483 0.804
24 H2 H H2 N N N 0 -1.701 -5.056 -0.489
25 H3 H H3 N N N 0 -0.159 -4.269 -0.902
26 H4 H H4 N N N 0 -3.407 -1.241 -0.655
27 H5 H H5 N N N 0 -5.506 0.927 0.085
28 H6 H H6 N N N 0 -4.951 2.044 -1.185
29 H7 H H7 N N N 0 -5.062 0.299 -1.52
30 H8 H H8 N N N 0 -3.145 2.939 0.147
31 H9 H H9 N N N 0 5.069 -0.08 -0.104
32 H10 H H10 N N N 0 4.622 0.438 -2.463
33 H11 H H11 N N N 0 2.335 0.924 -3.219
34 H12 H H12 N N N 0 -0.692 3.017 1.957
35 H13 H H13 N N N 0 3.22 -1.115 2.01
36 H14 H H14 N N N 0 -0.007 1.883 -1.737



0BJ : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C5 O4 C O sing 1.45 N N
2 O4 C2 O C sing 1.35 N N
3 O23 C14 O C doub 1.22 N N
4 O22 C21 O C sing 1.36 N N
5 C2 C1 C C sing 1.48 N N
6 C2 O3 C O doub 1.21 N N
7 C14 C13 C C sing 1.48 N N
8 C14 C15 C C sing 1.47 N N
9 C1 C13 C C doub 1.41 N Y
10 C1 C6 C C sing 1.39 N Y
11 C13 C11 C C sing 1.4 N Y
12 C6 C8 C C doub 1.38 N Y
13 C11 O12 C O sing 1.36 N N
14 C11 C10 C C doub 1.39 N Y
15 C8 C10 C C sing 1.38 N Y
16 C8 C9 C C sing 1.51 N N
17 C21 C15 C C doub 1.4 N Y
18 C21 C20 C C sing 1.38 N Y
19 C15 C16 C C sing 1.4 N Y
20 C20 C19 C C doub 1.38 N Y
21 C16 O17 C O sing 1.36 N N
22 C16 C18 C C doub 1.38 N Y
23 C19 C18 C C sing 1.38 N Y
24 C5 H1 C H sing 1.09 N N
25 C5 H2 C H sing 1.09 N N
26 C5 H3 C H sing 1.09 N N
27 C6 H4 C H sing 1.08 N N
28 C9 H5 C H sing 1.09 N N
29 C9 H6 C H sing 1.09 N N
30 C9 H7 C H sing 1.09 N N
31 C10 H8 C H sing 1.08 N N
32 C18 H9 C H sing 1.08 N N
33 C19 H10 C H sing 1.08 N N
34 C20 H11 C H sing 1.08 N N
35 O12 H12 O H sing 0.97 N N
36 O17 H13 O H sing 0.97 N N
37 O22 H14 O H sing 0.97 N N



0BJ : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
0BJ 7f0y Open in New Window Bound ligand 2 1
0BJ 7f10 Open in New Window Bound ligand 1 1
0BJ 7f14 Open in New Window Bound ligand 2 1