Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

MBD : Summary

Code

MBD

One-letter code

X

Molecule name

3-METHYLCATECHOL

Systematic names

ProgramVersionName
ACDLabs 10.04 3-methylbenzene-1,2-diol
OpenEye OEToolkits 1.5.0 3-methylbenzene-1,2-diol

Formula

C7 H8 O2

Formal charge

0

Molecular weight

124.137 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1c(cccc1O)C
SMILES CACTVS 3.341 Cc1cccc(O)c1O
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1O)O
Canonical SMILES CACTVS 3.341 Cc1cccc(O)c1O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1O)O

IUPAC InChI

InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3

IUPAC InChI key

PGSWEKYNAOWQDF-UHFFFAOYSA-N
MBD

wwPDB Information

Atom count

17 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-12-19

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned