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- ChemComp-H98: ~{N}-[5-[(1~{R})-2-[[(2~{R})-1-(4-methoxyphenyl)propan-2-yl]amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: H98
NameName: ~{N}-[5-[(1~{R})-2-[[(2~{R})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide

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Chemical information

Composition
Formula: C19H24N2O4 / Number of atoms: 49 / Formula weight: 344.405 / Formal charge: 0
Others

6ibl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H98 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IBL
History
Create componentNov 30, 2018
Initial releaseJan 9, 2019
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 3.385COc1ccc(C[CH](C)NC[CH](O)c2ccc(O)c(NC=O)c2)cc1
OpenEye OEToolkits 2.0.6CC(Cc1ccc(cc1)OC)NCC(c2ccc(c(c2)NC=O)O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
OpenEye OEToolkits 2.0.6C[C@H](Cc1ccc(cc1)OC)NC[C@@H](c2ccc(c(c2)NC=O)O)O

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InChI

InChI 1.03InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1

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InChIKey

InChI 1.03BPZSYCZIITTYBL-YJYMSZOUSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[5-[(1~{R})-2-[[(2~{R})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide

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PDB entries

Showing all 4 items

PDB-6ibl:
ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND AGONIST FORMOTEROL AND NANOBODY Nb80

PDB-6tko:
Phosphorylated turkey beta1 adrenoceptor with bound agonist formoterol coupled to arrestin-2 in lipid nanodisc.

PDB-7bz2:
Cryo-EM structure of the formoterol-bound beta2 adrenergic receptor-Gs protein complex.

PDB-8jj8:
Cryo-EM structure of the beta2AR-mBRIL/1b3 Fab/Glue complex with a partial agonist

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