Chemical Components in the PDB

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RK0 : Summary

Code

RK0

One-letter code

X

Molecule name

N-{5-[(3-cyano-4-methylphenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{5-[(3-cyano-4-methylphenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}acetamide
OpenEye OEToolkits 2.0.7 ~{N}-[5-[(3-cyano-4-methyl-phenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl]ethanamide

Formula

C14 H14 N4 O3 S2

Formal charge

0

Molecular weight

350.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1nc(NC(=O)C)sc1S(=O)(=O)Nc1cc(C#N)c(C)cc1
SMILES CACTVS 3.385 CC(=O)Nc1sc(c(C)n1)[S](=O)(=O)Nc2ccc(C)c(c2)C#N
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C#N)NS(=O)(=O)c2c(nc(s2)NC(=O)C)C
Canonical SMILES CACTVS 3.385 CC(=O)Nc1sc(c(C)n1)[S](=O)(=O)Nc2ccc(C)c(c2)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C#N)NS(=O)(=O)c2c(nc(s2)NC(=O)C)C

IUPAC InChI

InChI=1S/C14H14N4O3S2/c1-8-4-5-12(6-11(8)7-15)18-23(20,21)13-9(2)16-14(22-13)17-10(3)19/h4-6,18H,1-3H3,(H,16,17,19)

IUPAC InChI key

BORZWBYDXGSJEW-UHFFFAOYSA-N
RK0

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-23

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned