Chemical Components in the PDB

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M25 : Summary

Code

M25

One-letter code

X

Molecule name

N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[2-(4-sulfamoylphenyl)ethyl]acetamide
OpenEye OEToolkits 1.5.0 N-[2-(4-sulfamoylphenyl)ethyl]ethanamide

Formula

C10 H14 N2 O3 S

Formal charge

0

Molecular weight

242.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1ccc(cc1)CCNC(=O)C)N
SMILES CACTVS 3.341 CC(=O)NCCc1ccc(cc1)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NCCc1ccc(cc1)S(=O)(=O)N
Canonical SMILES CACTVS 3.341 CC(=O)NCCc1ccc(cc1)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)NCCc1ccc(cc1)S(=O)(=O)N

IUPAC InChI

InChI=1S/C10H14N2O3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)(H2,11,14,15)

IUPAC InChI key

IIMGUEXQORZTID-UHFFFAOYSA-N
M25

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned