Chemical Components in the PDB

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LS8 : Summary

Code

LS8

One-letter code

X

Molecule name

4-cyano-~{N}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-cyano-~{N}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide

Formula

C19 H17 N3 O4 S

Formal charge

0

Molecular weight

383.421 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(ccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)C(=Cc3c2)C)C#N
SMILES OpenEye OEToolkits 2.0.6 CC1=Cc2cc(ccc2N(C1=O)C)NS(=O)(=O)c3ccc(cc3OC)C#N
Canonical SMILES CACTVS 3.385 COc1cc(ccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)C(=Cc3c2)C)C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=Cc2cc(ccc2N(C1=O)C)NS(=O)(=O)c3ccc(cc3OC)C#N

IUPAC InChI

InChI=1S/C19H17N3O4S/c1-12-8-14-10-15(5-6-16(14)22(2)19(12)23)21-27(24,25)18-7-4-13(11-20)9-17(18)26-3/h4-10,21H,1-3H3

IUPAC InChI key

UEMQPCYDWCSVCU-UHFFFAOYSA-N
LS8

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-26

Last modified at

2017-08-04

Status

Released

Obsoleted

Not Assigned