Chemical Components in the PDB

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4UC : Summary

Code

4UC

One-letter code

X

Molecule name

N-[4-(acetylsulfamoyl)phenyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-(acetylsulfamoyl)phenyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
OpenEye OEToolkits 1.9.2 N-[4-(ethanoylsulfamoyl)phenyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide

Formula

C26 H23 N3 O5 S

Formal charge

0

Molecular weight

489.543 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(ccc(NC(c3c1ccccc1nc(c2ccc(OCC)cc2)c3)=O)cc4)S(=O)(=O)NC(=O)C
SMILES CACTVS 3.385 CCOc1ccc(cc1)c2cc(C(=O)Nc3ccc(cc3)[S](=O)(=O)NC(C)=O)c4ccccc4n2
SMILES OpenEye OEToolkits 1.9.2 CCOc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)Nc4ccc(cc4)S(=O)(=O)NC(=O)C
Canonical SMILES CACTVS 3.385 CCOc1ccc(cc1)c2cc(C(=O)Nc3ccc(cc3)[S](=O)(=O)NC(C)=O)c4ccccc4n2
Canonical SMILES OpenEye OEToolkits 1.9.2 CCOc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)Nc4ccc(cc4)S(=O)(=O)NC(=O)C

IUPAC InChI

InChI=1S/C26H23N3O5S/c1-3-34-20-12-8-18(9-13-20)25-16-23(22-6-4-5-7-24(22)28-25)26(31)27-19-10-14-21(15-11-19)35(32,33)29-17(2)30/h4-16H,3H2,1-2H3,(H,27,31)(H,29,30)

IUPAC InChI key

CIXFCEPFGWODEZ-UHFFFAOYSA-N
4UC

wwPDB Information

Atom count

58 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-28

Last modified at

2015-08-14

Status

Released

Obsoleted

Not Assigned