Chemical Components in the PDB

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DOB : Summary

Code

DOB

One-letter code

X

Molecule name

2,4-DIHYDROXYBENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2,4-dihydroxybenzoic acid
OpenEye OEToolkits 1.5.0 2,4-dihydroxybenzoic acid

Formula

C7 H6 O4

Formal charge

0

Molecular weight

154.12 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1ccc(O)cc1O
SMILES CACTVS 3.341 OC(=O)c1ccc(O)cc1O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1ccc(O)cc1O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1O)O)C(=O)O

IUPAC InChI

InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)

IUPAC InChI key

UIAFKZKHHVMJGS-UHFFFAOYSA-N
DOB

wwPDB Information

Atom count

17 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned