Chemical Components in the PDB

pdbe.org/chem
spacer

5FW : Summary

Code

5FW

One-letter code

X

Molecule name

ISOPRENALINE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 4-[(1R)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol

Formula

C11 H17 N O3

Formal charge

0

Molecular weight

211.258 Da

SMILES

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

IUPAC InChI

InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1

IUPAC InChI key

JWZZKOKVBUJMES-NSHDSACASA-N
5FW

wwPDB Information

Atom count

32 (15 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