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