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- ChemComp-CVD: (2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PR... -

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Basic information

EntryDatabase: PDB chemical components / ID: CVD
NameName: (2S)-1-(8H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
Synonyms: CARVEDILOL
Commentmedication*YM

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Chemical information

Composition
Formula: C24H26N2O4 / Number of atoms: 56 / Formula weight: 406.474 / Formal charge: 0
Others

4amj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CVD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AMJ
History
Create componentMar 12, 2012
Other modificationMar 14, 2012
Other modificationMay 12, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O(c4ccccc4OCCNCC(O)COc3cccc2c3c1c(cccc1)n2)C
CACTVS 3.370COc1ccccc1OCCNC[CH](O)COc2cccc3[nH]c4ccccc4c23
OpenEye OEToolkits 1.7.6COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O

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SMILES CANONICAL

CACTVS 3.370COc1ccccc1OCCNC[C@H](O)COc2cccc3[nH]c4ccccc4c23
OpenEye OEToolkits 1.7.6COc1ccccc1OCCNC[C@@H](COc2cccc3c2c4ccccc4[nH]3)O

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InChI

InChI 1.03InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1

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InChIKey

InChI 1.03OGHNVEJMJSYVRP-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol
OpenEye OEToolkits 1.7.6(2S)-1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol

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PDB entries

Showing all 2 items

PDB-4amj:
Turkey beta1 adrenergic receptor with stabilising mutations and bound biased agonist carvedilol

PDB-6ps3:
XFEL beta2 AR structure by ligand exchange from Timolol to Carvedilol.

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