Chemical Components in the PDB

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68H : Summary

Code

68H

One-letter code

X

Molecule name

SALBUTAMOL

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 4-[(1R)-2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol

Formula

C13 H21 N O3

Formal charge

0

Molecular weight

239.311 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CC(C)(C)NC[CH](O)c1ccc(O)c(CO)c1
SMILES OpenEye OEToolkits 1.6.1 CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
Canonical SMILES CACTVS 3.352 CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(C)(C)NC[C@@H](c1ccc(c(c1)CO)O)O

IUPAC InChI

InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1

IUPAC InChI key

NDAUXUAQIAJITI-LBPRGKRZSA-N
68H

wwPDB Information

Atom count

38 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned