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- ChemComp-PT9: [Pt(H2bapbpy)] platinum -

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Basic information

EntryDatabase: PDB chemical components / ID: PT9
NameName: [Pt(H2bapbpy)] platinum

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Chemical information

Composition
Formula: C20H16N6Pt / Number of atoms: 43 / Formula weight: 535.459 / Formal charge: 0
Others

6f3c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PT9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6F3C
History
Create componentNov 28, 2017
Initial releaseMay 29, 2019
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385[Pt].N(c1ccccn1)c2cccc(n2)c3cccc(Nc4ccccn4)n3
OpenEye OEToolkits 2.0.6C1=CC2=[N](C=C1)[Pt]34[N]5=C(C=CC=C5)NC6=CC=CC(=[N]63)C7=[N]4C(=CC=C7)N2

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SMILES CANONICAL

CACTVS 3.385[Pt].N(c1ccccn1)c2cccc(n2)c3cccc(Nc4ccccn4)n3
OpenEye OEToolkits 2.0.6C1=CC2=[N](C=C1)[Pt]34[N]5=C(C=CC=C5)NC6=CC=CC(=[N]63)C7=[N]4C(=CC=C7)N2

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InChI

InChI 1.03InChI=1S/C20H16N6.Pt/c1-3-13-21-17(9-1)25-19-11-5-7-15(23-19)16-8-6-12-20(24-16)26-18-10-2-4-14-22-18;/h1-14H,(H,21,23,25)(H,22,24,26);

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InChIKey

InChI 1.03ZLWQJMSFYZEZJF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6f3c:
The cytotoxic [Pt(H2bapbpy)] platinum complex interacting with the CGTACG hexamer

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