Structural Complex
Chemical ID: CX8
IUPAC Name: [2-{3-[(R)-(2-{(S)-[2-(amino-kappaN)ethyl]amino-kappaN}ethyl)amino-kappaN]propyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione]chloridoplatinum
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1NC(=O)c2cccc3cccc1c23
InChI: InChI=1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15)
InChI Key: XJHABGPPCLHLLV-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C19 H24 Cl N4 O2 Pt
Molecular weight: 570.950
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 3
Rotatable Bonds: 10
Heavy Atoms: 27
Systematic name
Program Version Descriptor
ACDLabs 14.52 [2-{3-[(R)-(2-{(S)-[2-(amino-kappaN)ethyl]amino-kappaN}ethyl)amino-kappaN]propyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione]chloridoplatinum
OpenEye OEToolkits 3.1.0.0 2-[3-(1-chloranyl-2$l^{4},5$l^{4},8$l^{4}-triaza-1$l^{4}-platinabicyclo[3.3.0]octan-2-yl)propyl]benzo[de]isoquinoline-1,3-dione
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Cl[Pt]12[NH2]CC[NH]1CC[NH]2CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChI InChI 1.06 InChI=1S/C19H24N4O2.ClH.Pt/c20-8-10-22-12-11-21-9-3-13-23-18(24)15-6-1-4-14-5-2-7-16(17(14)15)19(23)25;;/h1-2,4-7,21-22H,3,8-13,20H2;1H;/q;;+1/p-1
InChIKey InChI 1.06 JUEFGEYNECTJNR-UHFFFAOYSA-M
SMILES_CANONICAL CACTVS 3.385 NCCNCCNCCCN1C(=O)c2cccc3cccc(C1=O)c23.Cl[Pt]
SMILES CACTVS 3.385 NCCNCCNCCCN1C(=O)c2cccc3cccc(C1=O)c23.Cl[Pt]
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCC[NH]4CC[NH]5[Pt]4([NH2]CC5)Cl
SMILES OpenEye OEToolkits 3.1.0.0 c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCC[NH]4CC[NH]5[Pt]4([NH2]CC5)Cl
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