ChemComp-7Q8: 16-chloranyl-~{N},~{N}-dimethyl-15-thia-1$l^{4},12$l^{4},13-triaz...

Basic information

• Entry: Database: PDB chemical components / ID: 7Q8
• Name: Name: 16-chloranyl-~{N},~{N}-dimethyl-15-thia-1$l^{4},12$l^{4},13-triaza-16$l^{4}-indatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1,3,5,7,9,11,13-heptaen-14-amine

Chemical information

Composition

Formula: C₁₃H₁₃ClInN₄S / Number of atoms: 33 / Formula weight: 407.605 / Formal charge: 0

Others

7wz9

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7Q8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WZ9

History

Create component	Feb 24, 2022
Initial release	Feb 22, 2023

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

Details

SMILES

• CACTVS 3.385: CN(C)C(=NN=Cc1ccc2ccccc2n1)S[In]Cl
• OpenEye OEToolkits 2.0.7: CN(C)C1=N[N]2=CC3=CC=C4C=CC=CC4=[N]3[In]2(S1)Cl

SMILES CANONICAL

• CACTVS 3.385: CN(C)C(=NN=Cc1ccc2ccccc2n1)S[In]Cl
• OpenEye OEToolkits 2.0.7: CN(C)C1=N[N]2=CC3=CC=C4C=CC=CC4=[N]3[In]2(S1)Cl

InChI

• InChI 1.03: InChI=1S/C13H14N4S.ClH.In/c1-17(2)13(18)16-14-9-11-8-7-10-5-3-4-6-12(10)15-11;;/h3-9H,1-2H3,(H,16,18);1H;/q;;+2/p-2/b14-9+

InChIKey

• InChI 1.03: UONWAYHNZCSNIT-CAJRCRMVSA-L

PDB entries

Showing all 1 items

PDB-7wz9:
HSA-In agent complex