Chemical Components in the PDB

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J9H : Summary

Code

J9H

One-letter code

X

Molecule name

pentacoordinate Pt(II) compound

Systematic names

Not Assigned

Formula

C17 H18 N3 Pt

Formal charge

1

Molecular weight

459.423 Da

SMILES

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

IUPAC InChI

InChI=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

IUPAC InChI key

LXADSRPTCIXTGZ-UHFFFAOYSA-N
J9H

wwPDB Information

Atom count

39 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-12

Last modified at

2019-02-22

Status

Released

Obsoleted

Not Assigned