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- ChemComp-XHO: (R)-ranolazine -

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Basic information

EntryDatabase: PDB chemical components / ID: XHO
NameName: (R)-ranolazine
Synonyms: N-(2,6-dimethylphenyl)-2-{4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide

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Chemical information

Composition
Formula: C24H33N3O4 / Number of atoms: 64 / Formula weight: 427.537 / Formal charge: 0
Others

8f6p

Type: non-polymer / PDB classification: HETAIN / Three letter code: XHO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8F6P
History
Create componentNov 18, 2022
Initial releaseApr 12, 2023
External linksUniChem / ChemSpider / ChEBI / 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 12.01OC(CN1CCN(CC1)CC(=O)Nc1c(C)cccc1C)COc1ccccc1OC
CACTVS 3.385COc1ccccc1OC[CH](O)CN2CCN(CC2)CC(=O)Nc3c(C)cccc3C
OpenEye OEToolkits 2.0.7Cc1cccc(c1NC(=O)CN2CCN(CC2)CC(COc3ccccc3OC)O)C

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1OC[C@H](O)CN2CCN(CC2)CC(=O)Nc3c(C)cccc3C
OpenEye OEToolkits 2.0.7Cc1cccc(c1NC(=O)CN2CCN(CC2)C[C@H](COc3ccccc3OC)O)C

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InChI

InChI 1.06InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)/t20-/m1/s1

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InChIKey

InChI 1.06XKLMZUWKNUAPSZ-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2,6-dimethylphenyl)-2-{4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide
OpenEye OEToolkits 2.0.7~{N}-(2,6-dimethylphenyl)-2-[4-[(2~{R})-3-(2-methoxyphenoxy)-2-oxidanyl-propyl]piperazin-1-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-8f6p:
Rat Cardiac Sodium Channel with Ranolazine Bound

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