Chemical Components in the PDB

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N0D : Summary

Code

N0D

One-letter code

X

Molecule name

2,4-dimethylphenol

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4-dimethylphenol
OpenEye OEToolkits 2.0.7 2,4-dimethylphenol

Formula

C8 H10 O

Formal charge

0

Molecular weight

122.164 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cc(C)ccc1O
SMILES CACTVS 3.385 Cc1ccc(O)c(C)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(c1)C)O
Canonical SMILES CACTVS 3.385 Cc1ccc(O)c(C)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(c1)C)O

IUPAC InChI

InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3

IUPAC InChI key

KUFFULVDNCHOFZ-UHFFFAOYSA-N
N0D

wwPDB Information

Atom count

19 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-26

Last modified at

2019-09-20

Status

Released

Obsoleted

Not Assigned