CX3
[2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dionato(2-)]platinum(1+)
| Created: | 2014-11-21 |
| Last modified: | 2015-09-02 |
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Chemical Details | |
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| Formal Charge | 1 |
| Atom Count | 48 |
| Chiral Atom Count | 0 |
| Bond Count | 52 |
| Aromatic Bond Count | 11 |
Chemical Component Summary | |
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| Name | [2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dionato(2-)]platinum(1+) |
| Systematic Name (OpenEye OEToolkits) | 2-[3-(4,6-diaza-1-azonia-5$l^{3}-platinabicyclo[3.3.0]octan-1-yl)propyl]benzo[de]isoquinoline-1,3-dione |
| Formula | C19 H22 N4 O2 Pt |
| Molecular Weight | 533.482 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3c1c2c(ccc1)cccc2C(=O)N3CCC[N+]45[Pt](NCC4)NCC5 |
| SMILES | CACTVS | 3.385 | O=C1N(CCCN2CCN[Pt]NCC2)C(=O)c3cccc4cccc1c34 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCC[N+]45CCN[Pt]4NCC5 |
| Canonical SMILES | CACTVS | 3.385 | O=C1N(CCCN2CCN[Pt]NCC2)C(=O)c3cccc4cccc1c34 |
| Canonical SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCC[N+]45CCN[Pt]4NCC5 |
| InChI | InChI | 1.03 | InChI=1S/C19H22N4O2.Pt/c20-8-12-22(13-9-21)10-3-11-23-18(24)15-6-1-4-14-5-2-7-16(17(14)15)19(23)25;/h1-2,4-7,20-21H,3,8-13H2;/q-2;+3 |
| InChIKey | InChI | 1.03 | WIRAZSMQYSTXQY-UHFFFAOYSA-N |
