Chemical Components in the PDB

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PDBeChem : Atoms of Molecule

 Molecule : IRK

Atoms of a chemical element, that composes a 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 C02 C C1 N N N 0 -2.52 -0.163 -0.155
2 C04 C C2 S N N 0 -0.181 -0.234 0.521
3 C05 C C3 N N N 0 -0.016 -1.594 1.203
4 C06 C C4 N N N 0 -1.296 -1.941 1.966
5 C07 C C5 N N N 0 -1.179 -3.352 2.544
6 C08 C C6 N N N 0 -1.499 -0.939 3.104
7 C09 C C7 N N N 0 1.121 0.163 -0.127
8 C11 C C8 S N N 0 3.518 0.586 -0.019
9 C12 C C9 N N N 0 3.836 -0.521 -1.025
10 C13 C C10 S N N 0 3.996 -1.851 -0.286
11 C14 C C11 N N N 0 4.302 -2.966 -1.262
12 C16 C C12 N N N 0 5.771 -3.252 0.514
13 C17 C C13 N N N 0 5.232 -1.81 0.641
14 C19 C C14 R N N 0 3.445 1.931 -0.746
15 C23 C C15 N N N 0 -4.852 -0.05 -0.651
16 C24 C C16 R N N 0 -5.796 -0.171 -1.849
17 C25 C C17 N N N 0 -6.603 1.068 -2.241
18 C26 C C18 R N N 0 -7.3 -0.119 -1.572
19 C27 C C19 N N N 0 -7.744 0.052 -0.118
20 C28 C C20 N N N 0 -9.269 -0.044 -0.036
21 C29 C C21 N N N 0 -9.714 0.126 1.418
22 N03 N N1 N N N 0 -1.227 -0.324 -0.5
23 N10 N N2 N N N 0 2.231 0.308 0.623
24 N15 N N3 N N N 0 5.302 -3.731 -0.792
25 O01 O O1 N N N 0 -2.818 0.057 1.003
26 O18 O O2 N N N 0 3.728 -3.144 -2.316
27 O20 O O3 N N N 0 4.694 2.193 -1.388
28 O21 O O4 N N N 0 1.168 0.353 -1.324
29 O22 O O5 N N N 0 -3.482 -0.239 -1.094
30 H1 H H1 N N N 0 -0.46 0.513 1.264
31 H2 H H2 N N N 0 0.176 -2.358 0.45
32 H3 H H3 N N N 0 0.822 -1.552 1.9
33 H4 H H4 N N N 0 -2.147 -1.895 1.286
34 H5 H H5 N N N 0 -0.328 -3.398 3.223
35 H6 H H6 N N N 0 -2.091 -3.599 3.087
36 H7 H H7 N N N 0 -1.035 -4.066 1.733
37 H8 H H8 N N N 0 -1.582 0.067 2.693
38 H9 H H9 N N N 0 -2.411 -1.186 3.648
39 H10 H H10 N N N 0 -0.648 -0.984 3.784
40 H11 H H11 N N N 0 4.301 0.625 0.738
41 H12 H H12 N N N 0 3.022 -0.602 -1.746
42 H13 H H13 N N N 0 4.762 -0.282 -1.548
43 H14 H H14 N N N 0 3.097 -2.079 0.286
44 H15 H H15 N N N 0 6.86 -3.252 0.547
45 H16 H H16 N N N 0 5.369 -3.878 1.311
46 H17 H H17 N N N 0 5.965 -1.087 0.282
47 H18 H H18 N N N 0 4.942 -1.591 1.669
48 H19 H H19 N N N 0 2.652 1.897 -1.493
49 H21 H H21 N N N 0 -4.956 0.939 -0.206
50 H22 H H22 N N N 0 -5.103 -0.81 0.088
51 H23 H H23 N N N 0 -5.455 -0.824 -2.653
52 H24 H H24 N N N 0 -6.462 1.97 -1.645
53 H25 H H25 N N N 0 -6.793 1.23 -3.302
54 H26 H H26 N N N 0 -7.948 -0.737 -2.192
55 H27 H H27 N N N 0 -7.298 -0.733 0.493
56 H28 H H28 N N N 0 -7.421 1.026 0.249
57 H29 H H29 N N N 0 -9.716 0.741 -0.646
58 H30 H H30 N N N 0 -9.592 -1.018 -0.403
59 H31 H H31 N N N 0 -10.8 0.058 1.476
60 H32 H H32 N N N 0 -9.267 -0.659 2.029
61 H33 H H33 N N N 0 -9.39 1.1 1.785
62 H34 H H34 N N N 0 -0.99 -0.499 -1.424
63 H35 H H35 N N N 0 2.178 0.228 1.589
64 H36 H H36 N N N 0 5.668 -4.5 -1.256
65 H37 H H37 N N N 0 4.946 1.528 -2.043
66 S1 S S1 N N Y 0 3.092 3.247 0.451
67 O2 O O6 N N Y 0 1.737 2.876 1.036
68 O3 O O7 N N Y 0 3.983 3.168 1.556
69 O1 O O8 N N Y 0 2.861 4.48 -0.217
70 H20 H H20 N N Y 0 1.412 3.498 1.701