Chemical Components in the PDB

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0JC : Summary

Code

0JC

One-letter code

X

Molecule name

Di-mu-iodobis(ethylenediamine)diplatinum(II)

Systematic names

ProgramVersionName
ACDLabs 12.01 bis(ethane-1,2-diamine-kappa~2~N~1~,N~2~)(di-mu-iodo)diplatinum(2+)
OpenEye OEToolkits 1.7.6 6$l^{2},12$l^{2}-diioda-1$l^{4},4$l^{4},8$l^{4},11$l^{4}-tetraza-5$l^{4},7$l^{4}-diplatinadispiro[4.1.4^{7}.1^{5}]dodecane

Formula

C4 H16 I2 N4 Pt2

Formal charge

2

Molecular weight

764.162 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [Pt+]12(NCCN1)I[Pt+]3(I2)NCCN3
SMILES CACTVS 3.385 [Pt+]|1|2(|NCCN|1)|I[Pt+]|3(|NCCN|3)I|2
SMILES OpenEye OEToolkits 1.7.6 C1C[NH2][Pt+]2([NH2]1)I[Pt+]3(I2)[NH2]CC[NH2]3
Canonical SMILES CACTVS 3.385 [Pt+]|1|2(|NCCN|1)|I[Pt+]|3(|NCCN|3)I|2
Canonical SMILES OpenEye OEToolkits 1.7.6 C1C[NH2][Pt+]2([NH2]1)I[Pt+]3(I2)[NH2]CC[NH2]3

IUPAC InChI

InChI=1S/2C2H8N2.2HI.2Pt/c2*3-1-2-4;;;;/h2*1-4H2;2*1H;;/q;;;;2*+1

IUPAC InChI key

XXLKNYJQAYMQHB-UHFFFAOYSA-N
0JC

wwPDB Information

Atom count

28 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-22

Last modified at

2015-02-26

Status

Released

Obsoleted

Not Assigned



0JC : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 PT1 PT PT1 N N N 1 -3.916 3.982 3.434
2 N1 N N1 N N N 0 -4.781 3.333 5.334
3 N2 N N2 N N N 0 -5.146 5.75 3.82
4 C1 C C1 N N N 0 -5.95 4.192 5.552
5 C2 C C2 N N N 0 -5.574 5.653 5.221
6 I1 I I1 N N N 0 -3.616 2.639 0.847
7 H3 H H3 N N N 0 -6.773 3.867 4.899
8 H4 H H4 N N N 0 -6.267 4.122 6.603
9 H5 H H5 N N N 0 -4.753 5.977 5.877
10 H6 H H6 N N N 0 -6.449 6.301 5.382
11 H1 H H1 N N N 0 -5.058 2.374 5.281
12 H14 H H14 N N N 0 -4.12 3.449 6.076
13 H2 H H2 N N N 0 -4.611 6.583 3.678
14 H16 H H16 N N N 0 -5.942 5.758 3.214
15 I2 I I2 N N Y 0 -1.196 3.54 2.432
16 PT2 PT PT2 N N Y 1 -0.901 2.192 -0.156
17 N3 N N3 N N Y 0 -0.168 0.236 -0.801
18 N4 N N4 N N Y 0 0.206 2.861 -1.919
19 C8 C C8 N N Y 0 0.871 0.495 -1.807
20 C9 C C9 N N Y 0 0.437 1.658 -2.727
21 H51 H H51 N N Y 0 1.81 0.762 -1.3
22 H61 H H61 N N Y 0 1.229 1.858 -3.464
23 H7 H H7 N N Y 0 1.026 -0.41 -2.412
24 H8 H H8 N N Y 0 -0.491 1.385 -3.251
25 H9 H H9 N N Y 0 0.218 -0.262 -0.025
26 H10 H H10 N N Y 0 -0.913 -0.298 -1.202
27 H11 H H11 N N Y 0 -0.331 3.529 -2.434
28 H12 H H12 N N Y 0 1.077 3.271 -1.648



0JC : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 PT1 N2 PT N sing 2.188086 N N
2 PT1 N1 PT N sing 2.18619 N N
3 N1 C1 N C sing 1.466958 N N
4 N2 C2 N C sing 1.468126 N N
5 C1 H3 C H sing 1.0997105 N N
6 C1 H4 C H sing 1.0999955 N N
7 C2 C1 C C sing 1.5444928 N N
8 C2 H5 C H sing 1.0997058 N N
9 C2 H6 C H sing 1.1006589 N N
10 PT1 I2 PT I sing 2.9321952 N N
11 PT1 I1 PT I sing 2.930225 N N
12 I2 PT2 I PT sing 2.932895 N N
13 PT2 N3 PT N sing 2.1861496 N N
14 PT2 N4 PT N sing 2.1865907 N N
15 N3 C8 N C sing 1.4692304 N N
16 C8 C9 C C sing 1.5450971 N N
17 N4 C9 N C sing 1.4674584 N N
18 I1 PT2 I PT sing 2.928659 N N
19 C8 H51 C H sing 1.1000268 N N
20 C9 H61 C H sing 1.1001968 N N
21 C8 H7 C H sing 1.0995795 N N
22 C9 H8 C H sing 1.1001314 N N
23 N3 H9 N H sing 0.9995879 N N
24 N3 H10 N H sing 1.0004909 N N
25 N4 H11 N H sing 0.999909 N N
26 N4 H12 N H sing 1.000091 N N
27 N1 H1 N H sing 0.9996094 N N
28 N1 H14 N H sing 1.0004704 N N
29 N2 H2 N H sing 1.000139 N N
30 N2 H16 N H sing 1.0004579 N N



0JC : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0JC 3tur Open in New Window Bound ligand 8 1