Chemical Components in the PDB

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MTK : Summary

Code

MTK

One-letter code

X

Molecule name

MONTELUKAST

Synonyms

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 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

Formula

C35 H36 Cl N O3 S

Formal charge

0

Molecular weight

586.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CC(C)(O)c1ccccc1CC[CH](SCC2(CC2)CC(O)=O)c3cccc(C=Cc4ccc5ccc(Cl)cc5n4)c3
SMILES OpenEye OEToolkits 1.7.0 CC(C)(c1ccccc1CCC(c2cccc(c2)C=Cc3ccc4ccc(cc4n3)Cl)SCC5(CC5)CC(=O)O)O
Canonical SMILES CACTVS 3.352 CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC2)CC(O)=O)c3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)(c1ccccc1CC[C@H](c2cccc(c2)/C=C/c3ccc4ccc(cc4n3)Cl)SCC5(CC5)CC(=O)O)O

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
MTK

wwPDB Information

Atom count

77 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned