Chemical Components in the PDB

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8U6 : Summary

Code

8U6

One-letter code

X

Molecule name

N-[4-[(3-cyano-4-naphthalen-2-yloxy-phenyl)sulfamoyl]phenyl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[4-[(3-cyano-4-naphthalen-2-yloxy-phenyl)sulfamoyl]phenyl]ethanamide

Formula

C25 H19 N3 O4 S

Formal charge

0

Molecular weight

457.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)c(c2)C#N
SMILES OpenEye OEToolkits 2.0.6 CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc4ccccc4c3
Canonical SMILES CACTVS 3.385 CC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)c(c2)C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc4ccccc4c3

IUPAC InChI

InChI=1S/C25H19N3O4S/c1-17(29)27-21-7-11-24(12-8-21)33(30,31)28-22-9-13-25(20(14-22)16-26)32-23-10-6-18-4-2-3-5-19(18)15-23/h2-15,28H,1H3,(H,27,29)

IUPAC InChI key

XLRISFAORWYVBT-UHFFFAOYSA-N
8U6

wwPDB Information

Atom count

52 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-26

Last modified at

2018-07-20

Status

Released

Obsoleted

Not Assigned