Chemical Components in the PDB

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RU8 : Summary

Code

RU8

One-letter code

X

Molecule name

bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[2-iodo-N-(1,10-phenanthrolin-5-yl-kappa~2~N~1~,N~10~)acetamide]ruthenium(2+)

Systematic names

ProgramVersionName
ACDLabs 12.01 bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[2-iodo-N-(1,10-phenanthrolin-5-yl-kappa~2~N~1~,N~10~)acetamide]ruthenium(2+)

Formula

C34 H26 I N7 O Ru

Formal charge

2

Molecular weight

776.591 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ICC(=O)Nc1cc7c6c2c1cccn2[Ru+2]%105(n3ccccc3c4ccccn45)(n6ccc7)n8ccccc8c9ccccn9%10
SMILES CACTVS 3.370 [Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccccc6c7ccccn|27)|n8cccc9cc(NC(=O)CI)c%10cccn|3c%10c89
SMILES OpenEye OEToolkits 1.7.0 c1c2c3c4c(c1NC(=O)CI)C=CC=[N]4[Ru+2]56([N]3=CC=C2)([N]7=C(C=CC=C7)C8=[N]5C=CC=C8)[N]9=C(C=CC=C9)C1=CC=CC=[N]61
Canonical SMILES CACTVS 3.370 [Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccccc6c7ccccn|27)|n8cccc9cc(NC(=O)CI)c%10cccn|3c%10c89
Canonical SMILES OpenEye OEToolkits 1.7.0 c1c2c3c4c(c1NC(=O)CI)C=CC=[N]4[Ru+2]56([N]3=CC=C2)([N]7=C(C=CC=C7)C8=[N]5C=CC=C8)[N]9=C(C=CC=C9)C1=CC=CC=[N]61

IUPAC InChI

InChI=1S/C14H10IN3O.2C10H8N2.Ru/c15-8-12(19)18-11-7-9-3-1-5-16-13(9)14-10(11)4-2-6-17-14;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-7H,8H2,(H,18,19);2*1-8H;/q;;;+2

IUPAC InChI key

IMVNBPJSKRZLRT-UHFFFAOYSA-N
RU8

wwPDB Information

Atom count

70 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



RU8 : Atoms of Molecule

Total Number of Atoms: 70
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C01 N Y N 0
2 C02 C C02 N Y N 0
3 C03 C C03 N Y N 0
4 C05 C C05 N Y N 0
5 C06 C C06 N Y N 0
6 C08 C C08 N Y N 0
7 N10 N N10 N Y N 0
8 C11 C C11 N Y N 0
9 RU1 RU RU1 N N N 2
10 N13 N N13 N Y N 0
11 C14 C C14 N Y N 0
12 C15 C C15 N Y N 0
13 C17 C C17 N Y N 0
14 C19 C C19 N Y N 0
15 C21 C C21 N Y N 0
16 N22 N N22 N Y N 0
17 C23 C C23 N Y N 0
18 C24 C C24 N Y N 0
19 C25 C C25 N Y N 0
20 C26 C C26 N Y N 0
21 C27 C C27 N Y N 0
22 C28 C C28 N Y N 0
23 C29 C C29 N Y N 0
24 C30 C C30 N Y N 0
25 C31 C C31 N Y N 0
26 C32 C C32 N Y N 0
27 N33 N N33 N Y N 0
28 N34 N N34 N Y N 0
29 C35 C C35 N Y N 0
30 C36 C C36 N Y N 0
31 C37 C C37 N Y N 0
32 C38 C C38 N Y N 0
33 C39 C C39 N Y N 0
34 C40 C C40 N Y N 0
35 N41 N N41 N Y N 0
36 C42 C C42 N Y N 0
37 C43 C C43 N Y N 0
38 C44 C C44 N Y N 0
39 C45 C C45 N Y N 0
40 N46 N N46 N N N 0
41 C47 C C47 N N N 0
42 O48 O O48 N N N 0
43 C49 C C49 N N N 0
44 H01 H H01 N N N 0
45 H03 H H03 N N N 0
46 H06 H H06 N N N 0
47 H08 H H08 N N N 0
48 H15 H H15 N N N 0
49 H17 H H17 N N N 0
50 H19 H H19 N N N 0
51 H23 H H23 N N N 0
52 H24 H H24 N N N 0
53 H25 H H25 N N N 0
54 H26 H H26 N N N 0
55 H29 H H29 N N N 0
56 H30 H H30 N N N 0
57 H31 H H31 N N N 0
58 H32 H H32 N N N 0
59 H35 H H35 N N N 0
60 H36 H H36 N N N 0
61 H37 H H37 N N N 0
62 H49 H H49 N N N 0
63 H38 H H38 N N N 0
64 H42 H H42 N N N 0
65 H43 H H43 N N N 0
66 H44 H H44 N N N 0
67 H45 H H45 N N N 0
68 HN46 H HN46 N N N 0
69 I1 I I1 N N Y 0
70 H49A H H49A N N N 0



RU8 : Chemical Bonds

Total Number of Bonds: 79
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C01 C06 C C doub N Y
2 C01 C02 C C sing N Y
3 C01 H01 C H sing N N
4 C02 C11 C C doub N Y
5 C03 C02 C C sing N Y
6 C03 C05 C C doub N Y
7 C03 H03 C H sing N N
8 C05 C21 C C sing N Y
9 C06 C08 C C sing N Y
10 C06 H06 C H sing N N
11 C08 N10 C N doub N Y
12 C08 H08 C H sing N N
13 N10 RU1 N RU sing N N
14 C11 N10 C N sing N Y
15 C11 C14 C C sing N Y
16 RU1 N34 RU N sing N N
17 RU1 N41 RU N sing N N
18 RU1 N22 RU N sing N N
19 N13 RU1 N RU sing N N
20 N13 C15 N C doub N Y
21 C14 N13 C N sing N Y
22 C15 H15 C H sing N N
23 C17 C15 C C sing N Y
24 C17 H17 C H sing N N
25 C19 C17 C C doub N Y
26 C19 H19 C H sing N N
27 C21 C14 C C doub N Y
28 C21 C19 C C sing N Y
29 N22 C23 N C sing N Y
30 C23 C24 C C doub N Y
31 C23 H23 C H sing N N
32 C24 H24 C H sing N N
33 C25 C24 C C sing N Y
34 C25 H25 C H sing N N
35 C26 C25 C C doub N Y
36 C26 H26 C H sing N N
37 C27 N22 C N doub N Y
38 C27 C26 C C sing N Y
39 C28 C27 C C sing N Y
40 C29 C28 C C sing N Y
41 C29 H29 C H sing N N
42 C30 C29 C C doub N Y
43 C30 H30 C H sing N N
44 C31 C30 C C sing N Y
45 C31 C32 C C doub N Y
46 C31 H31 C H sing N N
47 C32 N33 C N sing N Y
48 C32 H32 C H sing N N
49 N33 RU1 N RU sing N N
50 N33 C28 N C doub N Y
51 N34 C39 N C sing N Y
52 C35 N34 C N doub N Y
53 C35 C36 C C sing N Y
54 C35 H35 C H sing N N
55 C36 C37 C C doub N Y
56 C36 H36 C H sing N N
57 C37 C38 C C sing N Y
58 C37 H37 C H sing N N
59 C38 H38 C H sing N N
60 C39 C38 C C doub N Y
61 C39 C40 C C sing N Y
62 C40 C42 C C sing N Y
63 N41 C40 N C doub N Y
64 N41 C45 N C sing N Y
65 C42 C43 C C doub N Y
66 C42 H42 C H sing N N
67 C43 H43 C H sing N N
68 C44 C43 C C sing N Y
69 C44 H44 C H sing N N
70 C45 C44 C C doub N Y
71 C45 H45 C H sing N N
72 N46 C05 N C sing N N
73 N46 HN46 N H sing N N
74 C47 N46 C N sing N N
75 C47 O48 C O doub N N
76 C49 C47 C C sing N N
77 C49 I1 C I sing N N
78 C49 H49 C H sing N N
79 C49 H49A C H sing N N



RU8 : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
RU8 3npl Open in New Window Bound ligand 1 1
RU8 5jq2 Open in New Window Bound ligand 2 1
RU8 5jtd Open in New Window Bound ligand 2 1