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A1IF8 : Summary
Code ![](/pdbe/static/images/help.png)
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A1IF8
|
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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azanylidene-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]-4,4-bis(fluoranyl)pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]imino-azanium
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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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C32 H53 F2 N8 O8
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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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715.809 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 |
CCCC[CH](NC(=O)[CH]1CC(F)(F)CN1C(=O)[CH](C)NC(=O)CN=[N+]=N)C(=O)N[CH](CC2CCCCC2)[C]3(O)O[CH](C)[CH](NC[C]3(C)O)C=O |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCCC(C(=O)NC(CC1CCCCC1)C2(C(CNC(C(O2)C)C=O)(C)O)O)NC(=O)C3CC(CN3C(=O)C(C)NC(=O)CN=[N+]=N)(F)F |
Canonical SMILES
|
CACTVS |
3.385 |
CCCC[C@H](NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=N)C(=O)N[C@@H](CC2CCCCC2)[C@]3(O)O[C@H](C)[C@H](NC[C@@]3(C)O)C=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@]2([C@](CN[C@@H]([C@H](O2)C)C=O)(C)O)O)NC(=O)[C@@H]3CC(CN3C(=O)[C@H](C)NC(=O)CN=[N+]=N)(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C32H52F2N8O8/c1-5-6-12-22(39-28(46)24-14-31(33,34)18-42(24)29(47)19(2)38-26(44)15-37-41-35)27(45)40-25(13-21-10-8-7-9-11-21)32(49)30(4,48)17-36-23(16-43)20(3)50-32/h16,19-25,35-36,48-49H,5-15,17-18H2,1-4H3,(H2-,38,39,40,44,45,46)/p+1/t19-,20+,22-,23+,24-,25-,30+,32-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RZBRYLLVVLXELI-JBOYJDAMSA-O |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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103 (50 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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2024-06-27
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Last modified at ![](/pdbe/static/images/help.png)
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2024-07-12
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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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A1IF8 : Atoms of Molecule
Total Number of Atoms: 103
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 |
4.502 |
-1.589 |
-0.278 |
2 |
C6 |
C |
C1 |
N |
N |
N |
0 |
2.747 |
-3.159 |
-0.863 |
3 |
C7 |
C |
C2 |
S |
N |
N |
0 |
3.182 |
-1.68 |
-0.919 |
4 |
C8 |
C |
C3 |
N |
N |
N |
0 |
2.19 |
-0.825 |
-0.174 |
5 |
C10 |
C |
C4 |
S |
N |
N |
0 |
-0.059 |
0.06 |
0.142 |
6 |
N12 |
N |
N2 |
N |
N |
N |
0 |
-2.505 |
0.126 |
0.504 |
7 |
C13 |
C |
C5 |
S |
N |
N |
0 |
-3.864 |
-0.334 |
0.21 |
8 |
C15 |
C |
C6 |
R |
N |
N |
0 |
-4.427 |
1.946 |
-0.607 |
9 |
C20 |
C |
C7 |
N |
N |
N |
0 |
-4.258 |
-1.431 |
1.202 |
10 |
C21 |
C |
C8 |
N |
N |
N |
0 |
-5.594 |
-2.045 |
0.78 |
11 |
C22 |
C |
C9 |
N |
N |
N |
0 |
-5.443 |
-2.7 |
-0.594 |
12 |
C24 |
C |
C10 |
N |
N |
N |
0 |
-7.202 |
-4.369 |
0.009 |
13 |
C26 |
C |
C11 |
N |
N |
N |
0 |
-6.016 |
-3.099 |
1.805 |
14 |
C28 |
C |
C12 |
N |
N |
N |
0 |
0.014 |
1.497 |
-0.378 |
15 |
N41 |
N |
N3 |
N |
N |
N |
0 |
11.858 |
3.117 |
-0.841 |
16 |
N40 |
N |
N4 |
N |
N |
N |
1 |
11.209 |
2.682 |
-0.033 |
17 |
N39 |
N |
N5 |
N |
N |
N |
0 |
10.56 |
2.246 |
0.775 |
18 |
C38 |
C |
C13 |
N |
N |
N |
0 |
9.102 |
2.354 |
0.681 |
19 |
C37 |
C |
C14 |
N |
N |
N |
0 |
8.497 |
0.974 |
0.656 |
20 |
O42 |
O |
O1 |
N |
N |
N |
0 |
9.212 |
-0.003 |
0.712 |
21 |
N36 |
N |
N6 |
N |
N |
N |
0 |
7.16 |
0.826 |
0.573 |
22 |
C34 |
C |
C15 |
S |
N |
N |
0 |
6.571 |
-0.515 |
0.549 |
23 |
C35 |
C |
C16 |
N |
N |
N |
0 |
6.39 |
-1.018 |
1.983 |
24 |
C33 |
C |
C17 |
N |
N |
N |
0 |
5.231 |
-0.464 |
-0.139 |
25 |
O43 |
O |
O2 |
N |
N |
N |
0 |
4.809 |
0.59 |
-0.567 |
26 |
C2 |
C |
C18 |
N |
N |
N |
0 |
4.892 |
-2.93 |
0.194 |
27 |
C3 |
C |
C19 |
N |
N |
N |
0 |
4.098 |
-3.912 |
-0.703 |
28 |
F4 |
F |
F1 |
N |
N |
N |
0 |
3.915 |
-5.14 |
-0.059 |
29 |
F5 |
F |
F2 |
N |
N |
N |
0 |
4.724 |
-4.088 |
-1.942 |
30 |
O32 |
O |
O3 |
N |
N |
N |
0 |
2.546 |
-0.186 |
0.793 |
31 |
N9 |
N |
N7 |
N |
N |
N |
0 |
0.906 |
-0.771 |
-0.582 |
32 |
C29 |
C |
C20 |
N |
N |
N |
0 |
1.385 |
2.089 |
-0.049 |
33 |
C30 |
C |
C21 |
N |
N |
N |
0 |
1.458 |
3.526 |
-0.57 |
34 |
C31 |
C |
C22 |
N |
N |
N |
0 |
2.829 |
4.119 |
-0.241 |
35 |
C11 |
C |
C23 |
N |
N |
N |
0 |
-1.449 |
-0.483 |
-0.071 |
36 |
O27 |
O |
O4 |
N |
N |
N |
0 |
-1.617 |
-1.466 |
-0.761 |
37 |
C23 |
C |
C24 |
N |
N |
N |
0 |
-6.78 |
-3.314 |
-1.015 |
38 |
C25 |
C |
C25 |
N |
N |
N |
0 |
-7.353 |
-3.714 |
1.383 |
39 |
C14 |
C |
C26 |
S |
N |
N |
0 |
-4.838 |
0.839 |
0.335 |
40 |
O19 |
O |
O5 |
N |
N |
N |
0 |
-4.841 |
1.324 |
1.679 |
41 |
OG1 |
O |
O6 |
N |
N |
N |
0 |
-6.161 |
0.416 |
-0.032 |
42 |
CB |
C |
C27 |
R |
N |
N |
0 |
-7.207 |
1.171 |
0.412 |
43 |
CG2 |
C |
C28 |
N |
N |
N |
0 |
-8.518 |
0.528 |
-0.046 |
44 |
CA |
C |
C29 |
S |
N |
N |
0 |
-7.135 |
2.613 |
-0.135 |
45 |
C |
C |
C30 |
N |
N |
N |
0 |
-8.469 |
3.289 |
0.046 |
46 |
O |
O |
O7 |
N |
N |
N |
0 |
-9.116 |
3.617 |
-0.92 |
47 |
N |
N |
N8 |
N |
N |
N |
0 |
-6.119 |
3.345 |
0.592 |
48 |
C16 |
C |
C31 |
N |
N |
N |
0 |
-4.784 |
3.329 |
-0.047 |
49 |
C18 |
C |
C32 |
N |
N |
N |
0 |
-5.139 |
1.752 |
-1.947 |
50 |
O17 |
O |
O8 |
N |
N |
N |
0 |
-3.015 |
1.879 |
-0.817 |
51 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.098 |
-3.339 |
-0.006 |
52 |
H2 |
H |
H2 |
N |
N |
N |
0 |
2.252 |
-3.451 |
-1.79 |
53 |
H3 |
H |
H3 |
N |
N |
N |
0 |
3.251 |
-1.353 |
-1.957 |
54 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.177 |
0.046 |
1.206 |
55 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.365 |
0.868 |
1.113 |
56 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-3.902 |
-0.732 |
-0.804 |
57 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-3.49 |
-2.204 |
1.212 |
58 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-4.354 |
-1.001 |
2.199 |
59 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-6.353 |
-1.264 |
0.729 |
60 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-5.142 |
-1.948 |
-1.324 |
61 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-4.685 |
-3.481 |
-0.543 |
62 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-8.154 |
-4.806 |
-0.291 |
63 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-6.444 |
-5.15 |
0.06 |
64 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-5.258 |
-3.881 |
1.856 |
65 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-6.124 |
-2.633 |
2.784 |
66 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-0.134 |
1.5 |
-1.458 |
67 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-0.764 |
2.095 |
0.097 |
68 |
H18 |
H |
H18 |
N |
N |
N |
0 |
12.111 |
2.575 |
-1.605 |
69 |
H19 |
H |
H19 |
N |
N |
N |
0 |
8.722 |
2.903 |
1.543 |
70 |
H20 |
H |
H20 |
N |
N |
N |
0 |
8.835 |
2.884 |
-0.234 |
71 |
H21 |
H |
H21 |
N |
N |
N |
0 |
6.587 |
1.608 |
0.528 |
72 |
H22 |
H |
H22 |
N |
N |
N |
0 |
7.232 |
-1.192 |
0.007 |
73 |
H23 |
H |
H23 |
N |
N |
N |
0 |
5.729 |
-0.341 |
2.524 |
74 |
H24 |
H |
H24 |
N |
N |
N |
0 |
5.952 |
-2.016 |
1.965 |
75 |
H25 |
H |
H25 |
N |
N |
N |
0 |
7.359 |
-1.055 |
2.48 |
76 |
H26 |
H |
H26 |
N |
N |
N |
0 |
5.964 |
-3.08 |
0.065 |
77 |
H27 |
H |
H27 |
N |
N |
N |
0 |
4.614 |
-3.06 |
1.24 |
78 |
H28 |
H |
H28 |
N |
N |
N |
0 |
0.621 |
-1.283 |
-1.356 |
79 |
H29 |
H |
H29 |
N |
N |
N |
0 |
1.533 |
2.086 |
1.03 |
80 |
H30 |
H |
H30 |
N |
N |
N |
0 |
2.163 |
1.491 |
-0.525 |
81 |
H31 |
H |
H31 |
N |
N |
N |
0 |
1.31 |
3.53 |
-1.65 |
82 |
H32 |
H |
H32 |
N |
N |
N |
0 |
0.68 |
4.124 |
-0.094 |
83 |
H33 |
H |
H33 |
N |
N |
N |
0 |
2.978 |
4.116 |
0.839 |
84 |
H34 |
H |
H34 |
N |
N |
N |
0 |
3.607 |
3.521 |
-0.716 |
85 |
H35 |
H |
H35 |
N |
N |
N |
0 |
2.881 |
5.143 |
-0.612 |
86 |
H36 |
H |
H36 |
N |
N |
N |
0 |
-7.538 |
-2.533 |
-1.067 |
87 |
H37 |
H |
H37 |
N |
N |
N |
0 |
-6.672 |
-3.781 |
-1.995 |
88 |
H38 |
H |
H38 |
N |
N |
N |
0 |
-8.111 |
-2.932 |
1.332 |
89 |
H39 |
H |
H39 |
N |
N |
N |
0 |
-7.654 |
-4.465 |
2.113 |
90 |
H40 |
H |
H40 |
N |
N |
N |
0 |
-5.446 |
2.063 |
1.829 |
91 |
H41 |
H |
H41 |
N |
N |
N |
0 |
-7.188 |
1.202 |
1.502 |
92 |
H42 |
H |
H42 |
N |
N |
N |
0 |
-8.592 |
-0.479 |
0.364 |
93 |
H43 |
H |
H43 |
N |
N |
N |
0 |
-9.359 |
1.126 |
0.305 |
94 |
H44 |
H |
H44 |
N |
N |
N |
0 |
-8.537 |
0.479 |
-1.135 |
95 |
H45 |
H |
H45 |
N |
N |
N |
0 |
-6.878 |
2.588 |
-1.194 |
96 |
H46 |
H |
H46 |
N |
N |
N |
0 |
-8.848 |
3.479 |
1.039 |
97 |
H47 |
H |
H47 |
N |
N |
N |
0 |
-6.419 |
4.29 |
0.78 |
98 |
H49 |
H |
H49 |
N |
N |
N |
0 |
-4.035 |
3.618 |
0.69 |
99 |
H50 |
H |
H50 |
N |
N |
N |
0 |
-4.773 |
4.052 |
-0.862 |
100 |
H51 |
H |
H51 |
N |
N |
N |
0 |
-4.591 |
1.026 |
-2.548 |
101 |
H52 |
H |
H52 |
N |
N |
N |
0 |
-6.151 |
1.387 |
-1.771 |
102 |
H53 |
H |
H53 |
N |
N |
N |
0 |
-5.184 |
2.703 |
-2.477 |
103 |
H54 |
H |
H54 |
N |
N |
N |
0 |
-2.675 |
2.55 |
-1.425 |
A1IF8 : Chemical Bonds
Total Number of Bonds: 105
A1IF8 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
A1IF8 |
9fst ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723983504831) |
Bound ligand
|
4 |
1 |
|