Chemical Components in the PDB

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X44 : Summary

Code

X44

One-letter code

X

Molecule name

4-{[4-amino-5-(4-sulfamoylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[4-amino-5-(4-sulfamoylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
OpenEye OEToolkits 1.7.0 4-[[4-azanyl-5-(4-sulfamoylphenyl)carbonyl-1,3-thiazol-2-yl]amino]benzenesulfonamide

Formula

C16 H15 N5 O5 S3

Formal charge

0

Molecular weight

453.516 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c1ccc(cc1)C(=O)c2sc(nc2N)Nc3ccc(cc3)S(=O)(=O)N
SMILES CACTVS 3.370 Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3ccc(cc3)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N)S(=O)(=O)N
Canonical SMILES CACTVS 3.370 Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3ccc(cc3)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N)S(=O)(=O)N

IUPAC InChI

InChI=1S/C16H15N5O5S3/c17-15-14(13(22)9-1-5-11(6-2-9)28(18,23)24)27-16(21-15)20-10-3-7-12(8-4-10)29(19,25)26/h1-8H,17H2,(H,20,21)(H2,18,23,24)(H2,19,25,26)

IUPAC InChI key

AIINAKYQKGXDFN-UHFFFAOYSA-N
X44

wwPDB Information

Atom count

44 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-25

Last modified at

2012-10-26

Status

Released

Obsoleted

Not Assigned