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Summary Geometry Related PDB entries

CX3

Summary

Name:	[2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dionato(2-)]platinum(1+)
Formula:	C19 H22 N4 O2 Pt
Formal charge:	1
Formula weight:	533.482 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dionato(2-)]platinum(1+)
OpenEye OEToolkits	1.9.2	2-[3-(4,6-diaza-1-azonia-5$l^{3}-platinabicyclo[3.3.0]octan-1-yl)propyl]benzo[de]isoquinoline-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3c1c2c(ccc1)cccc2C(=O)N3CCC[N+]45[Pt](NCC4)NCC5
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
SMILES_CANONICAL	CACTVS	3.385	O=C1N(CCCN2CCN[Pt]NCC2)C(=O)c3cccc4cccc1c34
SMILES	CACTVS	3.385	O=C1N(CCCN2CCN[Pt]NCC2)C(=O)c3cccc4cccc1c34
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCC[N+]45CCN[Pt]4NCC5
SMILES	OpenEye OEToolkits	1.9.2	c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCC[N+]45CCN[Pt]4NCC5

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