Chemical Components in the PDB

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T0S : Summary

Code

T0S

One-letter code

X

Molecule name

N-[(4-sulfamoylphenyl)methyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(4-sulfamoylphenyl)methyl]acetamide
OpenEye OEToolkits 2.0.7 ~{N}-[(4-sulfamoylphenyl)methyl]ethanamide

Formula

C9 H12 N2 O3 S

Formal charge

0

Molecular weight

228.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc(CNC(C)=O)c1)S(N)(=O)=O
SMILES CACTVS 3.385 CC(=O)NCc1ccc(cc1)[S](N)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NCc1ccc(cc1)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 CC(=O)NCc1ccc(cc1)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)NCc1ccc(cc1)S(=O)(=O)N

IUPAC InChI

InChI=1S/C9H12N2O3S/c1-7(12)11-6-8-2-4-9(5-3-8)15(10,13)14/h2-5H,6H2,1H3,(H,11,12)(H2,10,13,14)

IUPAC InChI key

AHQONKCJXWTTOW-UHFFFAOYSA-N
T0S

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-16

Last modified at

2020-03-20

Status

Released

Obsoleted

Not Assigned