Chemical Components in the PDB

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RCZ : Summary

Code

RCZ

One-letter code

X

Molecule name

Ru(TAP)2(Cl-dppz) complex

Systematic names

ProgramVersionName
ACDLabs 12.01 (11-chlorodipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium(2+)

Formula

C38 H21 Cl N12 Ru

Formal charge

2

Molecular weight

782.177 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2ccc1nc3c6c5c4c(c3nc1c2)cccn4[Ru+2]%12%10(n5ccc6)(n7c9c(ncc7)ccc8nccn%10c89)n%13c%14c%11c(nccn%11%12)ccc%14ncc%13
SMILES CACTVS 3.370 [Ru++]|1|2|3(|n4cccc5c4c6n|1cccc6c7nc8cc(Cl)ccc8nc57)(|n9ccnc%10ccc%11nccn|2c%11c9%10)|n%12ccnc%13ccc%14nccn|3c%14c%12%13
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Cl)nc3c(n2)C4=C5C6=[N](C=CC=C36)[Ru+2]78([N]5=CC=C4)([N]9=CC=Nc1c9c2c(cc1)N=CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81
Canonical SMILES CACTVS 3.370 [Ru++]|1|2|3(|n4cccc5c4c6n|1cccc6c7nc8cc(Cl)ccc8nc57)(|n9ccnc%10ccc%11nccn|2c%11c9%10)|n%12ccnc%13ccc%14nccn|3c%14c%12%13
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Cl)nc3c(n2)C4=C5C6=[N](C=CC=C36)[Ru+2]78([N]5=CC=C4)([N]9=CC=Nc1c9c2c(cc1)N=CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81

IUPAC InChI

InChI=1S/C18H9ClN4.2C10H6N4.Ru/c19-10-5-6-13-14(9-10)23-18-12-4-2-8-21-16(12)15-11(17(18)22-13)3-1-7-20-15;2*1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9;/h1-9H;2*1-6H;/q;;;+2

IUPAC InChI key

CYFOMPOAWAYEMX-UHFFFAOYSA-N
RCZ

wwPDB Information

Atom count

73 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-09

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned



RCZ : Atoms of Molecule

Total Number of Atoms: 73
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0
2 C10 C C10 N Y N 0
3 C11 C C11 N Y N 0
4 C12 C C12 N Y N 0
5 C13 C C13 N Y N 0
6 C14 C C14 N Y N 0
7 C15 C C15 N Y N 0
8 C16 C C16 N Y N 0
9 C17 C C17 N Y N 0
10 C18 C C18 N Y N 0
11 C19 C C19 N Y N 0
12 C2 C C2 N Y N 0
13 C20 C C20 N Y N 0
14 C21 C C21 N Y N 0
15 C22 C C22 N Y N 0
16 C23 C C23 N Y N 0
17 C24 C C24 N Y N 0
18 C25 C C25 N Y N 0
19 C26 C C26 N Y N 0
20 C27 C C27 N Y N 0
21 C28 C C28 N Y N 0
22 C29 C C29 N Y N 0
23 C3 C C3 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 C33 C C33 N Y N 0
28 C34 C C34 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 C4 C C4 N Y N 0
34 C5 C C5 N Y N 0
35 C6 C C6 N Y N 0
36 C7 C C7 N Y N 0
37 C8 C C8 N Y N 0
38 C9 C C9 N Y N 0
39 CL CL CL N N N 0
40 H11 H H11 N N N 0
41 H12 H H12 N N N 0
42 H14 H H14 N N N 0
43 H16 H H16 N N N 0
44 H17 H H17 N N N 0
45 H2 H H2 N N N 0
46 H20 H H20 N N N 0
47 H21 H H21 N N N 0
48 H23 H H23 N N N 0
49 H24 H H24 N N N 0
50 H27 H H27 N N N 0
51 H28 H H28 N N N 0
52 H3 H H3 N N N 0
53 H30 H H30 N N N 0
54 H31 H H31 N N N 0
55 H33 H H33 N N N 0
56 H34 H H34 N N N 0
57 H37 H H37 N N N 0
58 H38 H H38 N N N 0
59 H4 H H4 N N N 0
60 H9 H H9 N N N 0
61 N1 N N1 N Y N 0
62 N10 N N10 N Y N 0
63 N11 N N11 N Y N 0
64 N12 N N12 N Y N 0
65 N2 N N2 N Y N 0
66 N3 N N3 N Y N 0
67 N4 N N4 N Y N 0
68 N5 N N5 N Y N 0
69 N6 N N6 N Y N 0
70 N7 N N7 N Y N 0
71 N8 N N8 N Y N 0
72 N9 N N9 N Y N 0
73 RU RU RU N N N 2



RCZ : Chemical Bonds

Total Number of Bonds: 86
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL C18 CL C sing N N
2 C18 C17 C C doub N Y
3 C18 C14 C C sing N Y
4 C17 C16 C C sing N Y
5 C14 C13 C C doub N Y
6 C13 N4 C N sing N Y
7 C13 C15 C C sing N Y
8 C16 C15 C C doub N Y
9 N6 C21 N C doub N Y
10 N6 C22 N C sing N Y
11 N4 C7 N C doub N Y
12 C15 N3 C N sing N Y
13 C21 C20 C C sing N Y
14 C23 C22 C C doub N Y
15 C23 C24 C C sing N Y
16 C22 C19 C C sing N Y
17 C7 C8 C C sing N Y
18 C7 C6 C C sing N Y
19 C9 C8 C C doub N Y
20 C9 C11 C C sing N Y
21 N3 C6 N C doub N Y
22 C20 N5 C N doub N Y
23 C8 C10 C C sing N Y
24 C11 C12 C C doub N Y
25 C6 C5 C C sing N Y
26 C24 C25 C C doub N Y
27 C19 N5 C N sing N Y
28 C19 C26 C C doub N Y
29 N5 RU N RU sing N N
30 C12 N1 C N sing N Y
31 C10 N1 C N doub N Y
32 C10 C1 C C sing N Y
33 C5 C1 C C doub N Y
34 C5 C4 C C sing N Y
35 N1 RU N RU sing N N
36 C1 N2 C N sing N Y
37 C25 C26 C C sing N Y
38 C25 N7 C N sing N Y
39 C4 C3 C C doub N Y
40 C26 N8 C N sing N Y
41 N7 C27 N C doub N Y
42 N2 RU N RU sing N N
43 N2 C2 N C doub N Y
44 C3 C2 C C sing N Y
45 RU N8 RU N sing N N
46 RU N12 RU N sing N N
47 RU N9 RU N sing N N
48 N8 C28 N C doub N Y
49 C27 C28 C C sing N Y
50 C38 N12 C N doub N Y
51 C38 C37 C C sing N Y
52 N12 C36 N C sing N Y
53 N9 C30 N C doub N Y
54 N9 C29 N C sing N Y
55 C30 C31 C C sing N Y
56 C37 N11 C N doub N Y
57 C36 C29 C C doub N Y
58 C36 C35 C C sing N Y
59 C29 C32 C C sing N Y
60 C31 N10 C N doub N Y
61 N11 C35 N C sing N Y
62 C35 C34 C C doub N Y
63 C32 N10 C N sing N Y
64 C32 C33 C C doub N Y
65 C34 C33 C C sing N Y
66 C4 H4 C H sing N N
67 C2 H2 C H sing N N
68 C14 H14 C H sing N N
69 C16 H16 C H sing N N
70 C17 H17 C H sing N N
71 C9 H9 C H sing N N
72 C11 H11 C H sing N N
73 C12 H12 C H sing N N
74 C3 H3 C H sing N N
75 C20 H20 C H sing N N
76 C21 H21 C H sing N N
77 C23 H23 C H sing N N
78 C24 H24 C H sing N N
79 C27 H27 C H sing N N
80 C28 H28 C H sing N N
81 C30 H30 C H sing N N
82 C31 H31 C H sing N N
83 C33 H33 C H sing N N
84 C34 H34 C H sing N N
85 C37 H37 C H sing N N
86 C38 H38 C H sing N N



RCZ : Used in PDB Entries

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