Chemical Components in the PDB

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J5C : Summary

Code

J5C

One-letter code

X

Molecule name

Oxymetazoline

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-~{tert}-butyl-3-(4,5-dihydro-1~{H}-imidazol-2-ylmethyl)-2,4-dimethyl-phenol

Formula

C16 H24 N2 O

Formal charge

0

Molecular weight

260.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C
Canonical SMILES CACTVS 3.385 Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C

IUPAC InChI

InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)

IUPAC InChI key

WYWIFABBXFUGLM-UHFFFAOYSA-N
J5C

wwPDB Information

Atom count

43 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-09

Last modified at

2022-04-08

Status

Released

Obsoleted

Not Assigned