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- ChemComp-Y00: DOBUTAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: Y00
NameName: dobutamine

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Chemical information

Composition
Formula: C18H23NO3 / Number of atoms: 45 / Formula weight: 301.38 / Formal charge: 0
Others

2y00

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y00 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y00
History
Create componentNov 30, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.352C[CH](CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2
OpenEye OEToolkits 1.6.1CC(CCc1ccc(cc1)O)NCCc2ccc(c(c2)O)O

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SMILES CANONICAL

CACTVS 3.352C[C@H](CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2
OpenEye OEToolkits 1.6.1C[C@H](CCc1ccc(cc1)O)NCCc2ccc(c(c2)O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03JRWZLRBJNMZMFE-CYBMUJFWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.14-[2-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol

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PDB entries

Showing all 4 items

PDB-2y00:
TURKEY BETA1 ADRENERGIC RECEPTOR WITH STABILISING MUTATIONS AND BOUND PARTIAL AGONIST DOBUTAMINE (CRYSTAL DOB92)

PDB-2y01:
TURKEY BETA1 ADRENERGIC RECEPTOR WITH STABILISING MUTATIONS AND BOUND PARTIAL AGONIST DOBUTAMINE (CRYSTAL DOB102)

PDB-6h7l:
ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND PARTIAL AGONIST DOBUTAMINE AND NANOBODY Nb6B9

PDB-8dcr:
Cryo-EM structure of dobutamine-bound beta1-adrenergic receptor in complex with heterotrimeric Gs-protein

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