ChemComp-EOK: (~{N}~{Z})-~{N}-[(5~{S})-4-ethanoyl-5-methyl-5-phenyl-1,3,4-thiad...

Basic information

• Entry: Database: PDB chemical components / ID: EOK
• Name: Name: (~{N}~{Z})-~{N}-[(5~{S})-4-ethanoyl-5-methyl-5-phenyl-1,3,4-thiadiazolidin-2-ylidene]ethanamide

Chemical information

Composition

Formula: C₁₃H₁₅N₃O₂S / Number of atoms: 34 / Formula weight: 277.342 / Formal charge: 0

Others

6g6y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EOK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G6Y

History

Create component	Apr 4, 2018
Initial release	Aug 8, 2018

• External links: UniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: CC(=O)N=C1NN(C(C)=O)[C](C)(S1)c2ccccc2
• OpenEye OEToolkits 2.0.6: CC(=O)N=C1NN(C(S1)(C)c2ccccc2)C(=O)C

SMILES CANONICAL

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

InChI

• InChI 1.03: 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

InChIKey

• InChI 1.03: JEFVYQYZCAVNTP-ZDUSSCGKSA-N

SYSTEMATIC NAME

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

PDB entries

Showing all 2 items

PDB-6g6y:
Eg5-inhibitor complex

PDB-6g6z:
Eg5-inhibitor complex