Chemical Components in the PDB

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08D : Summary

Code

08D

One-letter code

X

Molecule name

Sulfamethoxazole

Synonyms

4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide, SMX, SMZ

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
OpenEye OEToolkits 1.7.6 4-azanyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

Formula

C10 H11 N3 O3 S

Formal charge

0

Molecular weight

253.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc1noc(c1)C)c2ccc(N)cc2
SMILES CACTVS 3.370 Cc1onc(N[S](=O)(=O)c2ccc(N)cc2)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)N
Canonical SMILES CACTVS 3.370 Cc1onc(N[S](=O)(=O)c2ccc(N)cc2)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)N

IUPAC InChI

InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)

IUPAC InChI key

JLKIGFTWXXRPMT-UHFFFAOYSA-N
08D

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-13

Last modified at

2012-03-09

Status

Released

Obsoleted

Not Assigned