Chemical Components in the PDB

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M8S : Summary

Code

M8S

One-letter code

X

Molecule name

2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-sulfamoylphenyl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-sulfamoylphenyl)acetamide
OpenEye OEToolkits 2.0.7 2-[2,4-bis(oxidanylidene)-1,3-diazaspiro[4.6]undecan-3-yl]-~{N}-(4-sulfamoylphenyl)ethanamide

Formula

C17 H22 N4 O5 S

Formal charge

0

Molecular weight

394.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1NC(CN3C(=O)C2(CCCCCC2)NC3=O)=O)S(N)(=O)=O
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1NC(=O)CN2C(=O)C3(CCCCCC3)NC2=O)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1NC(=O)CN2C(=O)C3(CCCCCC3)NC2=O)S(=O)(=O)N

IUPAC InChI

InChI=1S/C17H22N4O5S/c18-27(25,26)13-7-5-12(6-8-13)19-14(22)11-21-15(23)17(20-16(21)24)9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H,19,22)(H,20,24)(H2,18,25,26)

IUPAC InChI key

WALKBCDYHSEIBJ-UHFFFAOYSA-N
M8S

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-27

Last modified at

2019-06-07

Status

Released

Obsoleted

Not Assigned