![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
P8U : Summary
Code ![](/pdbe/static/images/help.png)
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P8U
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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[(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C24 H42 N3 O8 S
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Formal charge ![](/pdbe/static/images/help.png)
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1
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Molecular weight ![](/pdbe/static/images/help.png)
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532.671 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(C)C[CH](NC(=O)OC[CH]1C[CH]1C2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)[S+](=O)(O)O)NC(=O)OCC2CC2C3CCCCC3 |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]1C2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S+](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)[S+](=O)(O)O)NC(=O)OC[C@H]2C[C@@H]2C3CCCCC3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H40N3O8S/c1-14(2)10-19(27-24(31)35-13-17-11-18(17)15-6-4-3-5-7-15)22(29)26-20(23(30)36(32,33)34)12-16-8-9-25-21(16)28/h14-20,23,30H,3-13H2,1-2H3,(H3-2,25,26,27,28,29,31,32,33,34)/q-1/p+2/t16-,17+,18+,19-,20-,23-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BNNIGFVXMNVYNU-MWOXCZGJSA-P |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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78 (36 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2022-05-26
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Last modified at ![](/pdbe/static/images/help.png)
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2022-06-17
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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P8U : Atoms of Molecule
Total Number of Atoms: 78
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N1 |
N |
N1 |
N |
N |
N |
0 |
1.109 |
-0.873 |
-0.02 |
2 |
C2 |
C |
C1 |
S |
N |
N |
0 |
-0.13 |
-0.955 |
-0.798 |
3 |
C3 |
C |
C2 |
N |
N |
N |
0 |
-0.363 |
-2.403 |
-1.235 |
4 |
C4 |
C |
C3 |
N |
N |
N |
0 |
-1.555 |
-2.461 |
-2.192 |
5 |
C6 |
C |
C4 |
N |
N |
N |
0 |
-1.204 |
-1.732 |
-3.49 |
6 |
C8 |
C |
C5 |
S |
N |
N |
0 |
-3.651 |
0.018 |
0.342 |
7 |
C9 |
C |
C6 |
N |
N |
N |
0 |
-4.673 |
0.792 |
-0.493 |
8 |
C10 |
C |
C7 |
S |
N |
N |
0 |
-4.037 |
2.085 |
-1.007 |
9 |
C11 |
C |
C8 |
N |
N |
N |
0 |
-5.028 |
2.869 |
-1.839 |
10 |
C16 |
C |
C9 |
S |
N |
N |
0 |
5.865 |
-0.785 |
0.285 |
11 |
C17 |
C |
C10 |
R |
N |
N |
0 |
7.266 |
-0.589 |
-0.298 |
12 |
C19 |
C |
C11 |
N |
N |
N |
0 |
8.29 |
0.157 |
0.56 |
13 |
C20 |
C |
C12 |
N |
N |
N |
0 |
7.775 |
1.567 |
0.857 |
14 |
C21 |
C |
C13 |
N |
N |
N |
0 |
8.799 |
2.314 |
1.714 |
15 |
C22 |
C |
C14 |
N |
N |
N |
0 |
10.127 |
2.404 |
0.96 |
16 |
C1 |
C |
C15 |
N |
N |
N |
0 |
2.297 |
-0.798 |
-0.651 |
17 |
C12 |
C |
C16 |
N |
N |
N |
0 |
-4.007 |
4.415 |
-0.438 |
18 |
C13 |
C |
C17 |
N |
N |
N |
0 |
-3.701 |
3.029 |
0.172 |
19 |
C14 |
C |
C18 |
S |
N |
N |
0 |
-4.302 |
-1.252 |
0.895 |
20 |
C15 |
C |
C19 |
N |
N |
N |
0 |
4.683 |
-0.739 |
-0.686 |
21 |
C18 |
C |
C20 |
N |
N |
N |
0 |
6.822 |
-1.974 |
0.178 |
22 |
C23 |
C |
C21 |
N |
N |
N |
0 |
10.642 |
0.994 |
0.663 |
23 |
C24 |
C |
C22 |
N |
N |
N |
0 |
9.618 |
0.248 |
-0.195 |
24 |
C5 |
C |
C23 |
N |
N |
N |
0 |
-1.89 |
-3.921 |
-2.502 |
25 |
C7 |
C |
C24 |
N |
N |
N |
0 |
-1.287 |
-0.494 |
0.05 |
26 |
N2 |
N |
N2 |
N |
N |
N |
0 |
-2.508 |
-0.346 |
-0.5 |
27 |
N3 |
N |
N3 |
N |
N |
N |
0 |
-4.994 |
4.168 |
-1.495 |
28 |
O1 |
O |
O1 |
N |
N |
N |
0 |
2.338 |
-0.705 |
-1.862 |
29 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-5.748 |
2.395 |
-2.691 |
30 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-3.315 |
-2.041 |
1.562 |
31 |
O4 |
O |
O4 |
N |
N |
N |
0 |
-1.119 |
-0.256 |
1.227 |
32 |
O5 |
O |
O5 |
N |
N |
N |
0 |
3.44 |
-0.825 |
0.06 |
33 |
S1 |
S |
S1 |
N |
N |
Y |
1 |
-5.609 |
-0.8 |
2.068 |
34 |
H1 |
H |
H1 |
N |
N |
N |
0 |
1.074 |
-0.87 |
0.949 |
35 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-0.048 |
-0.318 |
-1.679 |
36 |
H3 |
H |
H3 |
N |
N |
N |
0 |
0.527 |
-2.777 |
-1.741 |
37 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.569 |
-3.018 |
-0.359 |
38 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.417 |
-1.981 |
-1.728 |
39 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-0.391 |
-2.256 |
-3.993 |
40 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-2.077 |
-1.707 |
-4.141 |
41 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-0.892 |
-0.712 |
-3.262 |
42 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-3.31 |
0.641 |
1.168 |
43 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-4.989 |
0.182 |
-1.339 |
44 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-5.538 |
1.033 |
0.124 |
45 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-3.14 |
1.864 |
-1.586 |
46 |
H13 |
H |
H13 |
N |
N |
N |
0 |
5.672 |
-0.381 |
1.279 |
47 |
H14 |
H |
H14 |
N |
N |
N |
0 |
7.346 |
-0.428 |
-1.373 |
48 |
H15 |
H |
H15 |
N |
N |
N |
0 |
8.44 |
-0.379 |
1.496 |
49 |
H16 |
H |
H16 |
N |
N |
N |
0 |
7.625 |
2.104 |
-0.08 |
50 |
H17 |
H |
H17 |
N |
N |
N |
0 |
6.829 |
1.503 |
1.394 |
51 |
H18 |
H |
H18 |
N |
N |
N |
0 |
8.432 |
3.318 |
1.926 |
52 |
H19 |
H |
H19 |
N |
N |
N |
0 |
8.949 |
1.777 |
2.651 |
53 |
H20 |
H |
H20 |
N |
N |
N |
0 |
9.977 |
2.941 |
0.023 |
54 |
H21 |
H |
H21 |
N |
N |
N |
0 |
10.856 |
2.936 |
1.571 |
55 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-4.425 |
5.076 |
0.321 |
56 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-3.101 |
4.85 |
-0.859 |
57 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-4.345 |
2.828 |
1.028 |
58 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-2.65 |
2.948 |
0.449 |
59 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-4.733 |
-1.826 |
0.074 |
60 |
H27 |
H |
H27 |
N |
N |
N |
0 |
4.708 |
0.197 |
-1.244 |
61 |
H28 |
H |
H28 |
N |
N |
N |
0 |
4.75 |
-1.578 |
-1.379 |
62 |
H29 |
H |
H29 |
N |
N |
N |
0 |
7.259 |
-2.353 |
1.102 |
63 |
H30 |
H |
H30 |
N |
N |
N |
0 |
6.609 |
-2.724 |
-0.584 |
64 |
H31 |
H |
H31 |
N |
N |
N |
0 |
11.588 |
1.059 |
0.125 |
65 |
H32 |
H |
H32 |
N |
N |
N |
0 |
10.792 |
0.458 |
1.599 |
66 |
H33 |
H |
H33 |
N |
N |
N |
0 |
9.984 |
-0.757 |
-0.406 |
67 |
H34 |
H |
H34 |
N |
N |
N |
0 |
9.468 |
0.785 |
-1.131 |
68 |
H35 |
H |
H35 |
N |
N |
N |
0 |
-2.141 |
-4.44 |
-1.577 |
69 |
H36 |
H |
H36 |
N |
N |
N |
0 |
-2.74 |
-3.963 |
-3.183 |
70 |
H37 |
H |
H37 |
N |
N |
N |
0 |
-1.028 |
-4.401 |
-2.966 |
71 |
H38 |
H |
H38 |
N |
N |
N |
0 |
-2.631 |
-0.481 |
-1.452 |
72 |
H39 |
H |
H39 |
N |
N |
N |
0 |
-5.55 |
4.855 |
-1.896 |
73 |
H40 |
H |
H40 |
N |
N |
N |
0 |
-2.584 |
-2.319 |
0.994 |
74 |
O6 |
O |
O6 |
N |
N |
Y |
0 |
-6.138 |
-1.887 |
2.814 |
75 |
O7 |
O |
O7 |
N |
N |
Y |
0 |
-5.043 |
0.221 |
3.045 |
76 |
O8 |
O |
O8 |
N |
N |
Y |
0 |
-6.747 |
-0.154 |
1.291 |
77 |
H41 |
H |
H41 |
N |
N |
Y |
0 |
-4.66 |
1.001 |
2.621 |
78 |
H42 |
H |
H42 |
N |
N |
Y |
0 |
-7.494 |
0.121 |
1.841 |
P8U : Chemical Bonds
Total Number of Bonds: 80
P8U : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
P8U |
8czw ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725339184068) |
Bound ligand
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2 |
1 |
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