Chemical Components in the PDB

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ZLK : Summary

Code

ZLK

One-letter code

X

Molecule name

zafirlukast

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 cyclopentyl ~{N}-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-indol-5-yl]carbamate

Formula

C31 H33 N3 O6 S

Formal charge

0

Molecular weight

575.675 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)C(=O)N[S](=O)(=O)c5ccccc5C
SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1S(=O)(=O)NC(=O)c2ccc(c(c2)OC)Cc3cn(c4c3cc(cc4)NC(=O)OC5CCCC5)C
Canonical SMILES CACTVS 3.385 COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)C(=O)N[S](=O)(=O)c5ccccc5C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1S(=O)(=O)NC(=O)c2ccc(c(c2)OC)Cc3cn(c4c3cc(cc4)NC(=O)OC5CCCC5)C

IUPAC InChI

InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)

IUPAC InChI key

YEEZWCHGZNKEEK-UHFFFAOYSA-N
ZLK

wwPDB Information

Atom count

74 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-12

Last modified at

2019-10-25

Status

Released

Obsoleted

Not Assigned