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- ChemComp-J9H: pentacoordinate Pt(II) compound -

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Basic information

EntryDatabase: PDB chemical components / ID: J9H
NameName: pentacoordinate Pt(ii) compound

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Chemical information

Composition
Formula: C17H18N3Pt / Number of atoms: 39 / Formula weight: 459.423 / Formal charge: 1
Others

6qe9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J9H / Model coordinates PDB-ID: 6QE9
History
Create componentFeb 12, 2019
Initial releaseFeb 27, 2019
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

CACTVS 3.385CC1=CCc2ccc3ccc(C)[n+]4c3c2N1[Pt]4(C)N.C=C
OpenEye OEToolkits 2.0.7Cc1ccc2ccc3c4c2[n+]1[Pt]5(N4C(=CC3)C)([C]=[C]5)(C)N

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SMILES CANONICAL

CACTVS 3.385CC1=CCc2ccc3ccc(C)[n+]4c3c2N1[Pt]4(C)N.C=C
OpenEye OEToolkits 2.0.7Cc1ccc2ccc3c4c2[n+]1[Pt]5(N4C(=CC3)C)([C]=[C]5)(C)N

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InChI

InChI 1.03InChI=1S/C14H13N2.C2H2.CH3.H2N.Pt/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;1-2;;;/h3-5,7-8H,6H2,1-2H3;1-2H;1H3;1H2;/q-1;;;-1;+3

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InChIKey

InChI 1.03LXADSRPTCIXTGZ-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6qe9:
The X-ray structure of the adduct formed in the reaction between bovine pancreatic ribonuclease and complex I, a pentacoordinate Pt(II) compound containing 2,9-dimethyl-1,10-phenanthroline, dimethylfumarate, methyl and iodine as ligands

PDB-6qea:
The X-ray structure of the adduct formed in the reaction between hen egg white lysozyme and complex I, a pentacoordinate Pt(II) compound containing 2,9-dimethyl-1,10-phenanthroline, dimethylfumarate, methyl and iodine as ligands

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