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- ChemComp-MTK: MONTELUKAST -

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Basic information

EntryDatabase: PDB chemical components / ID: MTK
NameName: montelukast
Synonyms: 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]
Commentmedication*YM

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Chemical information

Composition
Formula: C35H36ClNO3S / Number of atoms: 77 / Formula weight: 586.183 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MTK / Ideal coordinates details: Corina
History
Create componentOct 26, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / 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

CACTVS 3.352CC(C)(O)c1ccccc1CC[CH](SCC2(CC2)CC(O)=O)c3cccc(C=Cc4ccc5ccc(Cl)cc5n4)c3
OpenEye OEToolkits 1.7.0CC(C)(c1ccccc1CCC(c2cccc(c2)C=Cc3ccc4ccc(cc4n3)Cl)SCC5(CC5)CC(=O)O)O

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SMILES CANONICAL

CACTVS 3.352CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC2)CC(O)=O)c3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3
OpenEye OEToolkits 1.7.0CC(C)(c1ccccc1CC[C@H](c2cccc(c2)/C=C/c3ccc4ccc(cc4n3)Cl)SCC5(CC5)CC(=O)O)O

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InChI

InChI 1.03InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1

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InChIKey

InChI 1.03UCHDWCPVSPXUMX-TZIWLTJVSA-N

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PDB entries

Showing all 1 items

PDB-2nni:
CYP2C8dH complexed with montelukast

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