Chemical Components in the PDB

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0ER : Summary

Code

0ER

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C16 H14 O7

Formal charge

0

Molecular weight

318.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)c1c(O)c(C)cc(O)c1C(=O)c2c(O)cccc2O
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c(c1O)C(=O)OC)C(=O)c2c(cccc2O)O)O
Canonical SMILES CACTVS 3.385 COC(=O)c1c(O)c(C)cc(O)c1C(=O)c2c(O)cccc2O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c(c1O)C(=O)OC)C(=O)c2c(cccc2O)O)O

IUPAC InChI

InChI=1S/C16H14O7/c1-7-6-10(19)12(13(14(7)20)16(22)23-2)15(21)11-8(17)4-3-5-9(11)18/h3-6,17-20H,1-2H3

IUPAC InChI key

RHLYWFLKBXEUTQ-UHFFFAOYSA-N
0ER

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-09

Last modified at

2022-04-15

Status

Released

Obsoleted

Not Assigned