Chemical Components in the PDB

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0TN : Summary

Code

0TN

One-letter code

X

Molecule name

Delta-Ru(phen)2(dppz) complex

Systematic names

ProgramVersionName
ACDLabs 12.01 (dipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(1,10-phenanthroline-kappa~2~N~1~,N~10~)]ruthenium

Formula

C42 H26 N8 Ru

Formal charge

0

Molecular weight

743.779 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c3c6c5c4c(c3nc2c1cccc2)cccn4[Ru]%10%14(n5ccc6)(n8c7c9c(ccc7ccc8)cccn9%10)n%12cccc%11ccc%13c(c%11%12)n%14ccc%13
SMILES CACTVS 3.370 [Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12n|3cccc%12c%13nc%14ccccc%14nc%11%13
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Cc1c9c2c(cc1)C=CC=[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81
Canonical SMILES CACTVS 3.370 [Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12n|3cccc%12c%13nc%14ccccc%14nc%11%13
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Cc1c9c2c(cc1)C=CC=[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81

IUPAC InChI

InChI=1S/C18H10N4.2C12H8N2.Ru/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-10H;2*1-8H;

IUPAC InChI key

OYSRBLHMGIHFCB-UHFFFAOYSA-N
0TN

wwPDB Information

Atom count

77 (51 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-07

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned



0TN : Atoms of Molecule

Total Number of Atoms: 77
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 RU RU RU N N N 0
2 C1 C C1 N Y N 0
3 N1 N N1 N Y N 0
4 C2 C C2 N Y N 0
5 N2 N N2 N Y N 0
6 C3 C C3 N Y N 0
7 N3 N N3 N Y N 0
8 C4 C C4 N Y N 0
9 N4 N N4 N Y N 0
10 C5 C C5 N Y N 0
11 N5 N N5 N Y N 0
12 C6 C C6 N Y N 0
13 C7 C C7 N Y N 0
14 C8 C C8 N Y N 0
15 N8 N N8 N Y N 0
16 C9 C C9 N Y N 0
17 N9 N N9 N Y N 0
18 C10 C C10 N Y N 0
19 C11 C C11 N Y N 0
20 C12 C C12 N Y N 0
21 N12 N N12 N Y N 0
22 C13 C C13 N Y N 0
23 C14 C C14 N Y N 0
24 C15 C C15 N Y N 0
25 C16 C C16 N Y N 0
26 C17 C C17 N Y N 0
27 C18 C C18 N Y N 0
28 C19 C C19 N Y N 0
29 C20 C C20 N Y N 0
30 C21 C C21 N Y N 0
31 C22 C C22 N Y N 0
32 C23 C C23 N Y N 0
33 C24 C C24 N Y N 0
34 C25 C C25 N Y N 0
35 C26 C C26 N Y N 0
36 C27 C C27 N Y N 0
37 C28 C C28 N Y N 0
38 C29 C C29 N Y N 0
39 C30 C C30 N Y N 0
40 C31 C C31 N Y N 0
41 C32 C C32 N Y N 0
42 C33 C C33 N Y N 0
43 C34 C C34 N Y N 0
44 C35 C C35 N Y N 0
45 C36 C C36 N Y N 0
46 C37 C C37 N Y N 0
47 C38 C C38 N Y N 0
48 C41 C C41 N Y N 0
49 C42 C C42 N Y N 0
50 C43 C C43 N Y N 0
51 C44 C C44 N Y N 0
52 H1 H H1 N N N 0
53 H2 H H2 N N N 0
54 H3 H H3 N N N 0
55 H4 H H4 N N N 0
56 H5 H H5 N N N 0
57 H6 H H6 N N N 0
58 H7 H H7 N N N 0
59 H8 H H8 N N N 0
60 H9 H H9 N N N 0
61 H10 H H10 N N N 0
62 H11 H H11 N N N 0
63 H12 H H12 N N N 0
64 H13 H H13 N N N 0
65 H14 H H14 N N N 0
66 H15 H H15 N N N 0
67 H16 H H16 N N N 0
68 H17 H H17 N N N 0
69 H18 H H18 N N N 0
70 H19 H H19 N N N 0
71 H20 H H20 N N N 0
72 H21 H H21 N N N 0
73 H22 H H22 N N N 0
74 H23 H H23 N N N 0
75 H24 H H24 N N N 0
76 H25 H H25 N N N 0
77 H26 H H26 N N N 0



0TN : Chemical Bonds

Total Number of Bonds: 90
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C18 C14 C C doub N Y
2 C18 C17 C C sing N Y
3 C14 C13 C C sing N Y
4 C17 C16 C C doub N Y
5 C13 N4 C N doub N Y
6 C13 C15 C C sing N Y
7 C44 C37 C C doub N Y
8 C44 C35 C C sing N Y
9 C34 C35 C C doub N Y
10 C34 C33 C C sing N Y
11 N4 C7 N C sing N Y
12 C16 C15 C C sing N Y
13 C37 C38 C C sing N Y
14 C9 C11 C C doub N Y
15 C9 C8 C C sing N Y
16 C35 C36 C C sing N Y
17 C33 C32 C C doub N Y
18 C15 N3 C N doub N Y
19 C11 C12 C C sing N Y
20 C7 C8 C C doub N Y
21 C7 C6 C C sing N Y
22 C8 C10 C C sing N Y
23 N3 C6 N C sing N Y
24 C38 N12 C N doub N Y
25 C36 N12 C N sing N Y
26 C36 C29 C C doub N Y
27 C32 C29 C C sing N Y
28 C32 C43 C C sing N Y
29 C12 N1 C N doub N Y
30 C6 C5 C C doub N Y
31 N12 RU N RU sing N N
32 C10 N1 C N sing N Y
33 C10 C1 C C doub N Y
34 C29 N9 C N sing N Y
35 C43 C31 C C doub N Y
36 N1 RU N RU sing N N
37 C5 C1 C C sing N Y
38 C5 C4 C C sing N Y
39 C1 N2 C N sing N Y
40 N9 RU N RU sing N N
41 N9 C30 N C doub N Y
42 C4 C3 C C doub N Y
43 C31 C30 C C sing N Y
44 RU N2 RU N sing N N
45 RU N5 RU N sing N N
46 RU N8 RU N sing N N
47 N2 C2 N C doub N Y
48 C3 C2 C C sing N Y
49 C20 N5 C N doub N Y
50 C20 C21 C C sing N Y
51 N5 C19 N C sing N Y
52 N8 C28 N C doub N Y
53 N8 C26 N C sing N Y
54 C28 C27 C C sing N Y
55 C21 C41 C C doub N Y
56 C19 C26 C C doub N Y
57 C19 C22 C C sing N Y
58 C26 C25 C C sing N Y
59 C27 C42 C C doub N Y
60 C41 C22 C C sing N Y
61 C22 C23 C C doub N Y
62 C25 C42 C C sing N Y
63 C25 C24 C C doub N Y
64 C23 C24 C C sing N Y
65 C2 H1 C H sing N N
66 C3 H2 C H sing N N
67 C4 H3 C H sing N N
68 C9 H4 C H sing N N
69 C11 H5 C H sing N N
70 C12 H6 C H sing N N
71 C14 H7 C H sing N N
72 C16 H8 C H sing N N
73 C17 H9 C H sing N N
74 C18 H10 C H sing N N
75 C20 H11 C H sing N N
76 C21 H12 C H sing N N
77 C23 H13 C H sing N N
78 C24 H14 C H sing N N
79 C27 H15 C H sing N N
80 C28 H16 C H sing N N
81 C30 H17 C H sing N N
82 C31 H18 C H sing N N
83 C33 H19 C H sing N N
84 C34 H20 C H sing N N
85 C37 H21 C H sing N N
86 C38 H22 C H sing N N
87 C41 H23 C H sing N N
88 C42 H24 C H sing N N
89 C43 H25 C H sing N N
90 C44 H26 C H sing N N



0TN : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0TN 4jd8 Open in New Window Bound ligand 1 1