Chemical Components in the PDB

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PT2 : Summary

Code

PT2

One-letter code

X

Molecule name

[ethane-1,2-diaminato(2-)-kappa~2~N,N'](1,10-phenanthroline-kappa~2~N~1~,N~10~)platinum(2+)

Systematic names

ProgramVersionName
ACDLabs 10.04 [ethane-1,2-diaminato(2-)-kappa~2~N,N'](1,10-phenanthroline-kappa~2~N~1~,N~10~)platinum(2+)

Formula

C14 H14 N4 Pt

Formal charge

2

Molecular weight

433.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 c2cc[n+]4c3c1[n+](cccc1ccc23)[Pt]45NCCN5
SMILES CACTVS 3.341 C1CN[Pt]2(N1)[n+]3cccc4ccc5ccc[n+]2c5c34
SMILES OpenEye OEToolkits 1.5.0 c1cc2ccc3ccc[n+]4c3c2[n+](c1)[Pt]45NCCN5
Canonical SMILES CACTVS 3.341 C1CN[Pt]2(N1)[n+]3cccc4ccc5ccc[n+]2c5c34
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2ccc3ccc[n+]4c3c2[n+](c1)[Pt]45NCCN5

IUPAC InChI

InChI=1S/C12H8N2.C2H6N2.Pt/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3-1-2-4;/h1-8H;3-4H,1-2H2;/q;-2;+4

IUPAC InChI key

ZHOUVMJPJJXSDV-UHFFFAOYSA-N
PT2

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



PT2 : Atoms of Molecule

Total Number of Atoms: 33
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 PT PT PT N N N 0 -0.937 -0.043 -0.002
2 N1 N N1 N Y N 1 0.475 -1.556 0.009
3 C2 C C2 N Y N 0 0.548 -2.834 0.017
4 C3 C C3 N Y N 0 1.776 -3.496 0.017
5 C4 C C4 N Y N 0 2.917 -2.744 0.014
6 C5 C C5 N Y N 0 4.016 -0.572 0.016
7 C6 C C6 N Y N 0 3.977 0.771 0.007
8 C7 C C7 N Y N 0 2.755 2.875 -0.025
9 C8 C C8 N Y N 0 1.573 3.561 -0.036
10 C9 C C9 N Y N 0 0.385 2.829 -0.031
11 N10 N N10 N Y N 1 0.385 1.55 -0.017
12 C11 C C11 N Y N 0 1.566 -0.703 0.003
13 C12 C C12 N Y N 0 2.829 -1.343 0.01
14 C13 C C13 N Y N 0 2.748 1.472 -0.009
15 C14 C C14 N Y N 0 1.523 0.761 -0.009
16 N15 N N15 N N N 0 -2.284 -0.068 1.588
17 C16 C C16 N N N 0 -3.478 0.355 0.722
18 C17 C C17 N N N 0 -3.534 -0.232 -0.694
19 N18 N N18 N N N 0 -2.295 -0.095 -1.577
20 H2 H H2 N N N 0 -0.363 -3.414 0.023
21 H3 H H3 N N N 0 1.824 -4.575 0.021
22 H4 H H4 N N N 0 3.883 -3.226 0.013
23 H5 H H5 N N N 0 4.972 -1.074 0.029
24 H6 H H6 N N N 0 4.903 1.327 0.013
25 H7 H H7 N N N 0 3.692 3.412 -0.029
26 H8 H H8 N N N 0 1.558 4.641 -0.048
27 H9 H H9 N N N 0 -0.558 3.355 -0.038
28 HN15 H HN15 N N N 0 -2.057 0.645 2.265
29 H116 H H116 N N N 0 -4.392 0.069 1.243
30 H216 H H216 N N N 0 -3.467 1.441 0.638
31 H117 H H117 N N N 0 -3.763 -1.294 -0.605
32 H217 H H217 N N N 0 -4.368 0.238 -1.216
33 HN18 H HN18 N N N 0 -2.303 0.781 -2.077



PT2 : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C3 C2 C C doub 1.4 N Y
2 C3 C4 C C sing 1.37 N Y
3 C2 N1 C N sing 1.28 N Y
4 C4 C12 C C doub 1.4 N Y
5 N15 C16 N C sing 1.53 N N
6 N15 PT N PT sing 2.08 N N
7 N1 C11 N C doub 1.38 N Y
8 N1 PT N PT sing 2.07 N N
9 C16 C17 C C sing 1.53 N N
10 C12 C11 C C sing 1.42 N Y
11 C12 C5 C C sing 1.42 N Y
12 C11 C14 C C sing 1.46 N Y
13 PT N18 PT N sing 2.08 N N
14 PT N10 PT N sing 2.07 N N
15 C5 C6 C C doub 1.34 N Y
16 C17 N18 C N sing 1.53 N N
17 C14 N10 C N doub 1.38 N Y
18 C14 C13 C C sing 1.42 N Y
19 N10 C9 N C sing 1.28 N Y
20 C6 C13 C C sing 1.41 N Y
21 C13 C7 C C doub 1.4 N Y
22 C9 C8 C C doub 1.4 N Y
23 C7 C8 C C sing 1.37 N Y
24 C2 H2 C H sing 1.08 N N
25 C3 H3 C H sing 1.08 N N
26 C4 H4 C H sing 1.08 N N
27 C5 H5 C H sing 1.08 N N
28 C6 H6 C H sing 1.08 N N
29 C7 H7 C H sing 1.08 N N
30 C8 H8 C H sing 1.08 N N
31 C9 H9 C H sing 1.08 N N
32 N15 HN15 N H sing 1.01 N N
33 C16 H116 C H sing 1.09 N N
34 C16 H216 C H sing 1.09 N N
35 C17 H117 C H sing 1.09 N N
36 C17 H217 C H sing 1.09 N N
37 N18 HN18 N H sing 1.01 N N



PT2 : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct