ChemComp-X5Z: azidobis[N~2~,N~3~-dihydroxybut-2-ene-2,3-diaminato(2-)-kappa~2~N...

Basic information

• Entry: Database: PDB chemical components / ID: X5Z
• Name: Name: azidobis[N~2~,N~3~-dihydroxybut-2-ene-2,3-diaminato(2-)-kappa~2~N,N']cobalt

Chemical information

Composition

Formula: C₈H₁₆CoN₇O₄ / Number of atoms: 36 / Formula weight: 333.19 / Formal charge: 0

Others

8eyz

Type: non-polymer / PDB classification: HETAIN / Three letter code: X5Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EYZ

History

Create component	Oct 31, 2022
Modify charge	Nov 9, 2022
Modify coordinates	Nov 9, 2022
Modify descriptor	Nov 9, 2022
Initial release	Nov 23, 2022

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: ON1C(C)=C(C)N(O)[Co]11(\N=[N+]=[N-])N(O)C(C)=C(C)N1O
• CACTVS 3.385: CC1=C(C)N(O)[Co]2(N=[N+]=[N-])(N1O)N(O)C(=C(C)N2O)C
• OpenEye OEToolkits 2.0.7: CC1=C(N([Co]2(N1O)(N(C(=C(N2O)C)C)O)N=[N+]=[N-])O)C

SMILES CANONICAL

• CACTVS 3.385: CC1=C(C)N(O)[Co]2(N=[N+]=[N-])(N1O)N(O)C(=C(C)N2O)C
• OpenEye OEToolkits 2.0.7: CC1=C(N([Co]2(N1O)(N(C(=C(N2O)C)C)O)N=[N+]=[N-])O)C

InChI

• InChI 1.06: InChI=1S/2C4H8N2O2.Co.N3/c2*1-3(5-7)4(2)6-8;;1-3-2/h2*7-8H,1-2H3;;/q2*-2;+5;-1/b2*4-3-

InChIKey

• InChI 1.06: JEGGIEYWYIKWDF-SUKNRPLKSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: azidobis[N~2~,N~3~-dihydroxybut-2-ene-2,3-diaminato(2-)-kappa~2~N,N']cobalt
• OpenEye OEToolkits 2.0.7: 5-azido-2,3,7,8-tetramethyl-1,4,6,9-tetrakis(oxidanyl)-1,4,6,9-tetraza-5$l^{5}-cobaltaspiro[4.4]nona-2,7-diene

PDB entries

Showing all 2 items

PDB-8eyz:
Engineered glutamine binding protein bound to GLN and a cobaloxime ligand

PDB-8vi8:
Engineered glutamine binding protein and a cobaloxime ligand - no GLN bound