Chemical Components in the PDB

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MCT : Summary

Code

MCT

One-letter code

X

Molecule name

4-METHYLCATECHOL

Synonyms

4-METHYL-1,2-BENZENEDIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 4-methylbenzene-1,2-diol
OpenEye OEToolkits 1.5.0 4-methylbenzene-1,2-diol

Formula

C7 H8 O2

Formal charge

0

Molecular weight

124.137 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1ccc(cc1O)C
SMILES CACTVS 3.341 Cc1ccc(O)c(O)c1
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(c(c1)O)O
Canonical SMILES CACTVS 3.341 Cc1ccc(O)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(c(c1)O)O

IUPAC InChI

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

IUPAC InChI key

ZBCATMYQYDCTIZ-UHFFFAOYSA-N
MCT

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

1999-12-17

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned