Chemical Components in the PDB

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PDBeChem : Atoms of Molecule

 Molecule : NCI

Atoms of a chemical element, that composes a molecule

Total Number of Atoms: 85


Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O39 O O39 N N N 0 -5.882 -1.106 0.308
2 C9 C C9 N N N 0 -5.879 -0.066 -0.317
3 C10 C C10 N N N 0 -7.155 0.72 -0.476
4 C13 C C13 N N N 0 -8.295 -0.006 0.241
5 N16 N N16 N N N 0 -9.538 0.761 0.086
6 C18 C C18 R N N 0 -10.681 0.03 0.647
7 C20 C C20 N N N 0 -10.748 -1.366 0.024
8 C23 C C23 N N N 0 -10.821 -1.242 -1.499
9 C27 C C27 N N N 0 -11.974 0.788 0.339
10 C30 C C30 N N N 0 -11.894 2.191 0.947
11 C33 C C33 N N N 0 -10.668 2.914 0.383
12 C36 C C36 N N N 0 -9.413 2.094 0.689
13 N7 N N7 N N N 0 -4.735 0.388 -0.865
14 C6 C C6 N Y N 0 -3.535 -0.289 -0.636
15 C40 C C40 N Y N 0 -3.545 -1.687 -0.544
16 C42 C C42 N Y N 0 -2.406 -2.39 -0.322
17 C4 C C4 N Y N 0 -2.375 0.43 -0.512
18 C3 C C3 N Y N 0 -1.16 -0.244 -0.281
19 N1 N N1 N Y N 0 -0.02 0.43 -0.157
20 C44 C C44 N Y N 0 -1.18 -1.707 -0.18
21 C45 C C45 N Y N 0 0.011 -2.399 0.049
22 C2 C C2 N Y N 0 1.185 -1.655 0.179
23 C47 C C47 N Y N 0 2.426 -2.283 0.413
24 C49 C C49 N Y N 0 3.548 -1.53 0.535
25 C51 C C51 N Y N 0 3.505 -0.133 0.434
26 C85 C C85 N Y N 0 2.33 0.535 0.209
27 C87 C C87 N Y N 0 1.134 -0.194 0.061
28 N52 N N52 N N N 0 4.689 0.596 0.567
29 C54 C C54 N N N 0 5.849 0.088 0.106
30 O84 O O84 N N N 0 5.851 -0.958 -0.507
31 C55 C C55 N N N 0 7.143 0.821 0.352
32 C58 C C58 N N N 0 8.299 0.036 -0.271
33 N61 N N61 N N N 0 9.56 0.75 -0.032
34 C63 C C63 R N N 0 10.714 -0.083 -0.396
35 C77 C C77 N N N 0 10.627 -1.423 0.338
36 C80 C C80 N N N 0 10.529 -1.174 1.844
37 C66 C C66 N N N 0 12.007 0.633 0.002
38 C69 C C69 N N N 0 12.08 1.982 -0.719
39 C72 C C72 N N N 0 10.843 2.81 -0.361
40 C75 C C75 N N N 0 9.584 2.032 -0.748
41 H10 H H10 N N N 0 -7.026 1.712 -0.042
42 H10A H H10A N N N 0 -7.393 0.815 -1.535
43 H13 H H13 N N N 0 -8.423 -0.998 -0.193
44 H13A H H13A N N N 0 -8.056 -0.101 1.3
45 H18 H H18 N N N 0 -10.561 -0.06 1.726
46 H20 H H20 N N N 0 -9.858 -1.931 0.3
47 H20A H H20A N N N 0 -11.635 -1.885 0.389
48 H23 H H23 N N N 0 -10.778 -2.235 -1.947
49 H23A H H23A N N N 0 -11.757 -0.757 -1.78
50 H23B H H23B N N N 0 -9.982 -0.646 -1.856
51 H27 H H27 N N N 0 -12.102 0.866 -0.74
52 H27A H H27A N N N 0 -12.821 0.253 0.769
53 H30 H H30 N N N 0 -12.795 2.75 0.694
54 H30A H H30A N N N 0 -11.805 2.114 2.031
55 H33 H H33 N N N 0 -10.776 3.026 -0.696
56 H33A H H33A N N N 0 -10.582 3.898 0.844
57 H36 H H36 N N N 0 -9.298 1.995 1.769
58 H36A H H36A N N N 0 -8.539 2.599 0.276
59 HN7 H HN7 N N N 0 -4.744 1.184 -1.418
60 H40 H H40 N N N 0 -4.48 -2.216 -0.651
61 H42 H H42 N N N 0 -2.438 -3.467 -0.255
62 H4 H H4 N N N 0 -2.392 1.507 -0.591
63 H45 H H45 N N N 0 0.023 -3.477 0.124
64 H47 H H47 N N N 0 2.483 -3.359 0.494
65 H49 H H49 N N N 0 4.495 -2.018 0.714
66 H85 H H85 N N N 0 2.323 1.612 0.136
67 HN52 H HN52 N N N 0 4.676 1.468 0.992
68 H55 H H55 N N N 0 7.091 1.811 -0.1
69 H55A H H55A N N N 0 7.306 0.919 1.425
70 H58 H H58 N N N 0 8.351 -0.955 0.181
71 H58A H H58A N N N 0 8.135 -0.062 -1.344
72 H63 H H63 N N N 0 10.711 -0.257 -1.472
73 H77 H H77 N N N 0 9.743 -1.965 0.001
74 H77A H H77A N N N 0 11.518 -2.013 0.124
75 H80 H H80 N N N 0 9.595 -0.659 2.068
76 H80A H H80A N N N 0 10.554 -2.128 2.372
77 H80B H H80B N N N 0 11.37 -0.559 2.166
78 H66 H H66 N N N 0 12.017 0.795 1.079
79 H66A H H66A N N N 0 12.863 0.021 -0.283
80 H69 H H69 N N N 0 12.978 2.514 -0.406
81 H69A H H69A N N N 0 12.109 1.818 -1.796
82 H72 H H72 N N N 0 10.835 3.007 0.711
83 H72A H H72A N N N 0 10.868 3.755 -0.904
84 H75 H H75 N N N 0 9.586 1.848 -1.822
85 H75A H H75A N N N 0 8.701 2.613 -0.481