Chemical Components in the PDB

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8IB : Summary

Code

8IB

One-letter code

X

Molecule name

2-Hydroxyterephthalic acid

Synonyms

2-oxidanylterephthalic acid
2-hydroxybenzene-1,4-dicarboxylic acid
2-hydroxyterephthalate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-oxidanylterephthalic acid

Formula

C8 H6 O5

Formal charge

0

Molecular weight

182.13 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccc(C(O)=O)c(O)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C(=O)O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(C(O)=O)c(O)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C(=O)O)O)C(=O)O

IUPAC InChI

InChI=1S/C8H6O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)

IUPAC InChI key

CDOWNLMZVKJRSC-UHFFFAOYSA-N
8IB

wwPDB Information

Atom count

19 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-19

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned