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MTK : Summary
Code
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MTK
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One-letter code
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X
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Molecule name
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MONTELUKAST
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Synonyms
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2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]
cyclopropyl]ethanoic acid
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Systematic names
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Formula
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C35 H36 Cl N O3 S
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Formal charge
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0
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Molecular weight
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586.183 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.352 |
CC(C)(O)c1ccccc1CC[CH](SCC2(CC2)CC(O)=O)c3cccc(C=Cc4ccc5ccc(Cl)cc5n4)c3 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(C)(c1ccccc1CCC(c2cccc(c2)C=Cc3ccc4ccc(cc4n3)Cl)SCC5(CC5)CC(=O)O)O |
Canonical SMILES
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CACTVS |
3.352 |
CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC2)CC(O)=O)c3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(C)(c1ccccc1CC[C@H](c2cccc(c2)/C=C/c3ccc4ccc(cc4n3)Cl)SCC5(CC5)CC(=O)O)O |
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IUPAC InChI | InChI=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 |
IUPAC InChI key | UCHDWCPVSPXUMX-TZIWLTJVSA-N |
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wwPDB Information |
Atom count
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77 (41 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2006-10-26
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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