Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A1LXW : Summary

Code

A1LXW

One-letter code

X

Molecule name

3-methyl-4-oxidanyl-benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-methyl-4-oxidanyl-benzoic acid

Formula

C8 H8 O3

Formal charge

0

Molecular weight

152.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(ccc1O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1O)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1cc(ccc1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1O)C(=O)O

IUPAC InChI

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

IUPAC InChI key

LTFHNKUKQYVHDX-UHFFFAOYSA-N
A1LXW

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

2024-02-06

Last modified at

2024-04-26

Status

Released

Obsoleted

Not Assigned