Chemical Components in the PDB

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54G : Summary

Code

54G

One-letter code

X

Molecule name

2-hydroxy-5-methylbenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-hydroxy-5-methylbenzoic acid
OpenEye OEToolkits 1.9.2 5-methyl-2-oxidanyl-benzoic acid

Formula

C8 H8 O3

Formal charge

0

Molecular weight

152.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(c(cc1C)C(O)=O)O
SMILES CACTVS 3.385 Cc1ccc(O)c(c1)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(c(c1)C(=O)O)O
Canonical SMILES CACTVS 3.385 Cc1ccc(O)c(c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(c(c1)C(=O)O)O

IUPAC InChI

InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)

IUPAC InChI key

DLGBEGBHXSAQOC-UHFFFAOYSA-N
54G

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-23

Last modified at

2016-07-22

Status

Released

Obsoleted

Not Assigned