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- ChemComp-CX3: [2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1H-benzo[de... -

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Basic information

EntryDatabase: PDB chemical components / ID: CX3
NameName: [2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dionato(2-)]platinum(1+)

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Chemical information

Composition
Formula: C19H22N4O2Pt / Number of atoms: 48 / Formula weight: 533.482 / Formal charge: 1
Others

4wu8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CX3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WU8
History
Create componentNov 21, 2014
Initial releaseSep 2, 2015
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385O=C1N(CCCN2CCN[Pt]NCC2)C(=O)c3cccc4cccc1c34
OpenEye OEToolkits 1.9.2c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCC[N+]45CCN[Pt]4NCC5

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03WIRAZSMQYSTXQY-UHFFFAOYSA-N

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SYSTEMATIC 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 1.9.22-[3-(4,6-diaza-1-azonia-5$l^{3}-platinabicyclo[3.3.0]octan-1-yl)propyl]benzo[de]isoquinoline-1,3-dione

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PDB entries

Showing all 1 items

PDB-4wu8:
Structure of trPtNAP-NCP145

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