ChemComp-8ZR: ~{N},~{N},12-trimethyl-3$l^{3}-thia-1$l^{4},5,6$l^{4}-triaza-2$l^...

Basic information

• Entry: Database: PDB chemical components / ID: 8ZR
• Name: Name: ~{N},~{N},12-trimethyl-3$l^{3}-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,6,9,11-pentaen-4-amine

Chemical information

Composition

Formula: C₁₀H₁₄CuN₄S / Number of atoms: 30 / Formula weight: 285.856 / Formal charge: 0

Others

5yb1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8ZR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YB1

History

Create component	Nov 14, 2017
Initial release	Sep 5, 2018

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

Details

SMILES

• CACTVS 3.385: [Cu].CN(C)C(=S)NN=Cc1cccc(C)n1
• OpenEye OEToolkits 2.0.6: CC1=CC=CC2=[N]1[Cu]3[N](=C2)NC(=[S]3)N(C)C

SMILES CANONICAL

• CACTVS 3.385: [Cu].CN(C)C(=S)NN=Cc1cccc(C)n1
• OpenEye OEToolkits 2.0.6: CC1=CC=CC2=[N]1[Cu]3[N](=C2)NC(=[S]3)N(C)C

InChI

• InChI 1.03: InChI=1S/C10H14N4S.Cu/c1-8-5-4-6-9(12-8)7-11-13-10(15)14(2)3;/h4-7H,1-3H3,(H,13,15);/b11-7+

InChIKey

• InChI 1.03: ZYDBCACRMLYTBZ-RVDQCCQOSA-N

PDB entries

Showing all 1 items

PDB-5yb1:
Structure and function of human serum albumin-metal agent complex