Chemical Components in the PDB

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EOK : Summary

Code

EOK

One-letter code

X

Molecule name

(~{N}~{Z})-~{N}-[(5~{S})-4-ethanoyl-5-methyl-5-phenyl-1,3,4-thiadiazolidin-2-ylidene]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (~{N}~{Z})-~{N}-[(5~{S})-4-ethanoyl-5-methyl-5-phenyl-1,3,4-thiadiazolidin-2-ylidene]ethanamide

Formula

C13 H15 N3 O2 S

Formal charge

0

Molecular weight

277.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)N=C1NN(C(C)=O)[C](C)(S1)c2ccccc2
SMILES OpenEye OEToolkits 2.0.6 CC(=O)N=C1NN(C(S1)(C)c2ccccc2)C(=O)C
Canonical SMILES CACTVS 3.385 CC(=O)N=C1NN(C(C)=O)[C@@](C)(S1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)/N=C\1/NN([C@](S1)(C)c2ccccc2)C(=O)C

IUPAC InChI

InChI=1S/C13H15N3O2S/c1-9(17)14-12-15-16(10(2)18)13(3,19-12)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,15,17)/t13-/m0/s1

IUPAC InChI key

JEFVYQYZCAVNTP-ZDUSSCGKSA-N
EOK

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-04

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned