Chemical Components in the PDB

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EWY : Summary

Code

EWY

One-letter code

X

Molecule name

3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
OpenEye OEToolkits 1.7.6 3-[2-[(4-methyl-6-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]ethanoyl]benzenesulfonamide

Formula

C13 H13 N3 O4 S2

Formal charge

0

Molecular weight

339.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2C=C(N=C(SCC(=O)c1cccc(c1)S(=O)(=O)N)N2)C
SMILES CACTVS 3.385 CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)S(=O)(=O)N

IUPAC InChI

InChI=1S/C13H13N3O4S2/c1-8-5-12(18)16-13(15-8)21-7-11(17)9-3-2-4-10(6-9)22(14,19)20/h2-6H,7H2,1H3,(H2,14,19,20)(H,15,16,18)

IUPAC InChI key

NYRNFJQJOXIJHL-UHFFFAOYSA-N
EWY

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-24

Last modified at

2015-01-16

Status

Released

Obsoleted

Not Assigned