Chemical Components in the PDB

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AG1 : Summary

Code

AG1

One-letter code

X

Molecule name

RUTHENIUM PYRIDOCARBAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 carbonyl(1-{[(1S)-1-carboxyethyl]carbamoyl}cyclopenta-2,4-dien-1-yl)(3-fluoro-9-hydroxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')ruthenium(2+)

Formula

C27 H17 F N4 O7 Ru

Formal charge

2

Molecular weight

629.515 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)C1(C=CC=C1)[Ru]7(C#[O+])n3c2c6c(c5c(c2c4c3ccc(O)c4)C(=O)NC5=O)cc(F)c[n+]67)C
SMILES CACTVS 3.341 C[CH](NC(=O)C1(C=CC=C1)[Ru]2(C#[O+])n3c4ccc(O)cc4c5c3c6c(cc(F)c[n+]26)c7C(=O)NC(=O)c57)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)O)NC(=O)C1(C=CC=C1)[Ru]2(n3c4ccc(cc4c5c3c6[n+]2cc(cc6c7c5C(=O)NC7=O)F)O)C#[O+]
Canonical SMILES CACTVS 3.341 C[C@H](NC(=O)C1(C=CC=C1)[Ru@]2(C#[O+])n3c4ccc(O)cc4c5c3c6c(cc(F)c[n+]26)c7C(=O)NC(=O)c57)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(=O)O)NC(=O)C1(C=CC=C1)[Ru@@]2(n3c4ccc(cc4c5c3c6[n+]2cc(cc6c7c5C(=O)NC7=O)F)O)C#[O+]

IUPAC InChI

InChI=1S/C17H8FN3O3.C9H10NO3.CO.Ru/c18-6-3-9-12-13(17(24)21-16(12)23)11-8-4-7(22)1-2-10(8)20-15(11)14(9)19-5-6;1-6(9(12)13)10-8(11)7-4-2-3-5-7;1-2;/h1-5H,(H3,19,20,21,22,23,24);2-6H,1H3,(H,10,11)(H,12,13);;/q;;+1;+2/p-1/t;6-;;/m.0../s1

IUPAC InChI key

JXIQPKSJUQUSLH-GXYYWVIJSA-M
AG1

wwPDB Information

Atom count

57 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



AG1 : Atoms of Molecule

Total Number of Atoms: 57
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C26 C C26 N Y N 0 4.464 3.434 0.372
2 C25 C C25 N Y N 0 3.262 4.13 0.445
3 C24 C C24 N Y N 0 2.061 3.458 0.422
4 C23 C C23 N Y N 0 2.025 2.068 0.323
5 C28 C C28 N Y N 0 3.25 1.362 0.247
6 C27 C C27 N Y N 0 4.457 2.056 0.267
7 C22 C C22 N Y N 0 1.523 -0.108 0.175
8 C29 C C29 N Y N 0 2.911 -0.067 0.148
9 C40 C C40 N Y N 0 0.779 -1.266 0.104
10 C34 C C34 N Y N 0 1.466 -2.506 -0.003
11 C33 C C33 N Y N 0 2.879 -2.494 -0.034
12 C30 C C30 N Y N 0 3.596 -1.289 0.04
13 C31 C C31 N N N 0 5.025 -1.66 -0.021
14 C38 C C38 N Y N 0 -1.279 -2.331 0.069
15 C37 C C37 N Y N 0 -0.663 -3.588 -0.038
16 C36 C C36 N Y N 0 0.704 -3.68 -0.073
17 C32 C C32 N N N 0 3.894 -3.559 -0.138
18 F5 F F5 N N N 0 -1.417 -4.707 -0.105
19 N21 N N21 N Y N 1 -0.573 -1.262 0.134
20 N19 N N19 N Y N 0 1.008 1.168 0.28
21 N20 N N20 N N N 0 5.115 -2.998 -0.124
22 O2 O O2 N N N 0 5.644 4.108 0.398
23 O1 O O1 N N N 0 3.664 -4.749 -0.222
24 O41 O O41 N N N 0 5.96 -0.887 0.016
25 RU RU RU S N N 0 -0.882 0.666 0.284
26 C12 C C12 N N N 0 -1.781 1.149 1.992
27 O13 O O13 N N N 1 -2.234 1.393 2.854
28 C18 C C18 N N N 0 -1.946 2.787 -0.932
29 C14 C C14 N N N 0 -1.727 1.299 -1.09
30 C15 C C15 N N N 0 -0.885 1.156 -2.338
31 C16 C C16 N N N 0 -0.67 2.382 -2.8
32 C17 C C17 N N N 0 -1.322 3.377 -1.945
33 C3 C C3 N N N 0 -3.047 0.592 -1.263
34 C10 C C10 N N N 0 -4.712 -1.952 -0.294
35 C6 C C6 S N N 0 -5.043 -0.459 -0.342
36 C7 C C7 N N N 0 -5.995 -0.119 0.776
37 N4 N N4 N N N 0 -3.811 0.319 -0.187
38 O9 O O9 N N N 0 -3.421 0.268 -2.371
39 O8 O O8 N N N 0 -7.311 -0.343 0.628
40 O11 O O11 N N N 0 -5.575 0.355 1.804
41 H20 H H20 N N N 0 5.949 -3.49 -0.182
42 H27 H H27 N N N 0 5.39 1.516 0.211
43 H24 H H24 N N N 0 1.137 4.014 0.48
44 H25 H H25 N N N 0 3.271 5.207 0.522
45 H2 H H2 N N N 0 6.002 4.24 1.287
46 H36 H H36 N N N 0 1.187 -4.643 -0.155
47 H38 H H38 N N N 0 -2.357 -2.264 0.097
48 H151 H H151 N N N 0 -0.524 0.234 -2.768
49 H16 H H16 N N N 0 -0.097 2.613 -3.685
50 H171 H H171 N N N 0 -1.294 4.444 -2.112
51 H18 H H18 N N N 0 -2.506 3.276 -0.148
52 H4 H H4 N N N 0 -3.546 0.638 0.69
53 H6 H H6 N N N 0 -5.506 -0.22 -1.299
54 H101 H H101 N N N 0 -5.629 -2.531 -0.41
55 H102 H H102 N N N 0 -4.024 -2.197 -1.103
56 H103 H H103 N N N 0 -4.249 -2.191 0.663
57 H8 H H8 N N N 0 -7.882 -0.11 1.372



AG1 : Chemical Bonds

Total Number of Bonds: 63
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O41 C31 O C doub 1.21 N N
2 C31 C30 C C sing 1.48 N N
3 C31 N20 C N sing 1.34 N N
4 C30 C29 C C sing 1.41 N Y
5 C30 C33 C C doub 1.4 N Y
6 C29 C28 C C sing 1.47 N Y
7 C29 C22 C C doub 1.39 N Y
8 C28 C23 C C sing 1.42 N Y
9 C28 C27 C C doub 1.39 N Y
10 C23 C24 C C doub 1.39 N Y
11 C23 N19 C N sing 1.36 N Y
12 C27 C26 C C sing 1.38 N Y
13 C26 C25 C C doub 1.39 N Y
14 C26 O2 C O sing 1.36 N N
15 C25 C24 C C sing 1.38 N Y
16 C33 C32 C C sing 1.47 N N
17 C33 C34 C C sing 1.41 N Y
18 C32 N20 C N sing 1.34 N N
19 C32 O1 C O doub 1.21 N N
20 C34 C40 C C doub 1.42 N Y
21 C34 C36 C C sing 1.4 N Y
22 C40 C22 C C sing 1.38 N Y
23 C40 N21 C N sing 1.35 N Y
24 C22 N19 C N sing 1.38 N Y
25 N19 RU N RU sing 1.96 N N
26 N21 C38 N C doub 1.28 N Y
27 N21 RU N RU sing 1.96 N N
28 C38 C37 C C sing 1.4 N Y
29 C37 C36 C C doub 1.37 N Y
30 C37 F5 C F sing 1.35 N N
31 RU C12 RU C sing 1.99 N N
32 RU C14 RU C sing 1.73 N N
33 C15 C16 C C doub 1.33 N N
34 C15 C14 C C sing 1.51 N N
35 C16 C17 C C sing 1.46 N N
36 C17 C18 C C doub 1.33 N N
37 C18 C14 C C sing 1.51 N N
38 C12 O13 C O trip 1.0 N N
39 C14 C3 C C sing 1.51 N N
40 C3 O9 C O doub 1.21 N N
41 C3 N4 C N sing 1.35 N N
42 N4 C6 N C sing 1.47 N N
43 C6 C10 C C sing 1.53 N N
44 C6 C7 C C sing 1.51 N N
45 C7 O8 C O sing 1.34 N N
46 C7 O11 C O doub 1.21 N N
47 N20 H20 N H sing 0.97 N N
48 C27 H27 C H sing 1.08 N N
49 C24 H24 C H sing 1.08 N N
50 C25 H25 C H sing 1.08 N N
51 O2 H2 O H sing 0.97 N N
52 C36 H36 C H sing 1.08 N N
53 C38 H38 C H sing 1.08 N N
54 C15 H151 C H sing 1.08 N N
55 C16 H16 C H sing 1.08 N N
56 C17 H171 C H sing 1.08 N N
57 C18 H18 C H sing 1.08 N N
58 N4 H4 N H sing 0.97 N N
59 C6 H6 C H sing 1.09 N N
60 C10 H101 C H sing 1.09 N N
61 C10 H102 C H sing 1.09 N N
62 C10 H103 C H sing 1.09 N N
63 O8 H8 O H sing 0.97 N N



AG1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
AG1 2jld Open in New Window Bound ligand 2 1