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- ChemComp-Y5R: desloratadine -

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Basic information

EntryDatabase: PDB chemical components / ID: Y5R
NameName: desloratadine
Synonyms: 13-chloranyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene

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Chemical information

Composition
Formula: C19H19ClN2 / Number of atoms: 41 / Formula weight: 310.821 / Formal charge: 0
Others

8x64

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y5R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8X64
History
Create componentNov 21, 2023
Initial releaseJan 17, 2024
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 3.385Clc1ccc2c(CCc3cccnc3C2=C4CCNCC4)c1
OpenEye OEToolkits 2.0.7c1cc2c(nc1)C(=C3CCNCC3)c4ccc(cc4CC2)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc2c(CCc3cccnc3C2=C4CCNCC4)c1
OpenEye OEToolkits 2.0.7c1cc2c(nc1)C(=C3CCNCC3)c4ccc(cc4CC2)Cl

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InChI

InChI 1.06InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2

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InChIKey

InChI 1.06JAUOIFJMECXRGI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8x64:
CryoEM structure of the histamine H1 receptor-BRIL/Anti BRIL Fab complex with desloratadine

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