Chemical Components in the PDB

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Y00 : Summary

Code

Y00

One-letter code

X

Molecule name

DOBUTAMINE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 4-[2-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol

Formula

C18 H23 N O3

Formal charge

0

Molecular weight

301.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 C[CH](CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2
SMILES OpenEye OEToolkits 1.6.1 CC(CCc1ccc(cc1)O)NCCc2ccc(c(c2)O)O
Canonical SMILES CACTVS 3.352 C[C@H](CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2
Canonical SMILES OpenEye OEToolkits 1.6.1 C[C@H](CCc1ccc(cc1)O)NCCc2ccc(c(c2)O)O

IUPAC InChI

InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m1/s1

IUPAC InChI key

JRWZLRBJNMZMFE-CYBMUJFWSA-N
Y00

wwPDB Information

Atom count

45 (22 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