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X6T : Summary
Code ![](/pdbe/static/images/help.png)
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X6T
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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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(1R,2S,5S)-N-{(2S,3R)-4-(3,3-dimethylazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
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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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C30 H46 F3 N5 O6
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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629.711 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
CC1(C)C2C(C(=O)NC(CC3CCCNC3=O)C(O)C(=O)N3CC(C)(C)C3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C |
SMILES
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CACTVS |
3.385 |
CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCCNC3=O)[CH](O)C(=O)N4CC(C)(C)C4)C2(C)C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(CN(C1)C(=O)C(C(CC2CCCNC2=O)NC(=O)C3C4C(C4(C)C)CN3C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)O)C |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCCNC3=O)[C@@H](O)C(=O)N4CC(C)(C)C4)C2(C)C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(CN(C1)C(=O)[C@@H]([C@H](C[C@@H]2CCCNC2=O)NC(=O)[C@@H]3[C@@H]4[C@@H](C4(C)C)CN3C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)O)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C30H46F3N5O6/c1-27(2,3)21(36-26(44)30(31,32)33)25(43)38-12-16-18(29(16,6)7)19(38)23(41)35-17(11-15-9-8-10-34-22(15)40)20(39)24(42)37-13-28(4,5)14-37/h15-21,39H,8-14H2,1-7H3,(H,34,40)(H,35,41)(H,36,44)/t15-,16-,17-,18-,19-,20+,21+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KOJLJTKYOSKMNV-YTNBPZCUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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90 (44 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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2022-11-02
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Last modified at ![](/pdbe/static/images/help.png)
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2023-10-06
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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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X6T : Atoms of Molecule
Total Number of Atoms: 90
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 |
-1.519 |
0.927 |
-0.274 |
2 |
N3 |
N |
N2 |
N |
N |
N |
0 |
1.984 |
0.465 |
-1.381 |
3 |
C4 |
C |
C1 |
S |
N |
N |
0 |
-0.834 |
3.114 |
0.42 |
4 |
C5 |
C |
C2 |
N |
N |
N |
0 |
-1.419 |
3.66 |
-0.884 |
5 |
C6 |
C |
C3 |
N |
N |
N |
0 |
-2.726 |
3.042 |
-1.384 |
6 |
C7 |
C |
C4 |
N |
N |
N |
0 |
-1.249 |
5.155 |
-1.161 |
7 |
C8 |
C |
C5 |
N |
N |
N |
0 |
-1.359 |
1.759 |
0.942 |
8 |
C10 |
C |
C6 |
S |
N |
N |
0 |
-3.57 |
-0.236 |
0.473 |
9 |
C13 |
C |
C7 |
N |
N |
N |
0 |
-1.872 |
-0.974 |
2.15 |
10 |
C15 |
C |
C8 |
N |
N |
N |
0 |
-5.999 |
-0.42 |
0.419 |
11 |
C17 |
C |
C9 |
S |
N |
N |
0 |
3.131 |
-0.338 |
-0.949 |
12 |
C20 |
C |
C10 |
N |
N |
N |
0 |
4.933 |
3.112 |
1.146 |
13 |
C21 |
C |
C11 |
N |
N |
N |
0 |
4.38 |
2.27 |
2.31 |
14 |
C22 |
C |
C12 |
N |
N |
N |
0 |
2.861 |
2.359 |
2.469 |
15 |
C24 |
C |
C13 |
N |
N |
N |
0 |
4.849 |
1.04 |
1.511 |
16 |
C26 |
C |
C14 |
S |
N |
N |
0 |
4.129 |
-2.628 |
-0.946 |
17 |
C28 |
C |
C15 |
N |
N |
N |
0 |
5.075 |
-4.926 |
-0.908 |
18 |
C1 |
C |
C16 |
N |
N |
N |
0 |
0.88 |
0.532 |
-0.612 |
19 |
O1 |
O |
O1 |
N |
N |
N |
0 |
0.868 |
0.002 |
0.479 |
20 |
C2 |
C |
C17 |
S |
N |
N |
0 |
-0.341 |
1.264 |
-1.106 |
21 |
N2 |
N |
N3 |
N |
N |
N |
0 |
-4.818 |
-0.602 |
-0.203 |
22 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-6.03 |
0.046 |
1.538 |
23 |
C3 |
C |
C18 |
R |
N |
N |
0 |
-0.163 |
2.788 |
-0.93 |
24 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-2.544 |
-0.492 |
-1.637 |
25 |
N4 |
N |
N4 |
N |
N |
N |
0 |
4.752 |
1.904 |
0.318 |
26 |
O4 |
O |
O4 |
N |
N |
N |
0 |
4.533 |
2.613 |
-1.773 |
27 |
N5 |
N |
N5 |
N |
N |
N |
0 |
4.196 |
-3.96 |
1.168 |
28 |
O5 |
O |
O5 |
N |
N |
N |
0 |
4.358 |
0.284 |
-2.936 |
29 |
O6 |
O |
O6 |
N |
N |
N |
0 |
3.672 |
-1.838 |
1.203 |
30 |
C9 |
C |
C19 |
N |
N |
N |
0 |
-2.508 |
0.056 |
-0.555 |
31 |
C11 |
C |
C20 |
N |
N |
N |
0 |
-3.114 |
-1.394 |
1.362 |
32 |
C12 |
C |
C21 |
N |
N |
N |
0 |
-4.235 |
-1.762 |
2.336 |
33 |
C14 |
C |
C22 |
N |
N |
N |
0 |
-2.778 |
-2.606 |
0.49 |
34 |
C16 |
C |
C23 |
N |
N |
N |
0 |
-7.282 |
-0.796 |
-0.276 |
35 |
C18 |
C |
C24 |
R |
N |
N |
0 |
4.419 |
0.27 |
-1.509 |
36 |
C19 |
C |
C25 |
N |
N |
N |
0 |
4.572 |
1.68 |
-0.999 |
37 |
C23 |
C |
C26 |
N |
N |
N |
0 |
5.132 |
2.471 |
3.628 |
38 |
C25 |
C |
C27 |
N |
N |
N |
0 |
2.975 |
-1.769 |
-1.467 |
39 |
C27 |
C |
C28 |
N |
N |
N |
0 |
4.096 |
-3.995 |
-1.634 |
40 |
C29 |
C |
C29 |
N |
N |
N |
0 |
4.536 |
-5.205 |
0.495 |
41 |
C30 |
C |
C30 |
N |
N |
N |
0 |
3.989 |
-2.802 |
0.539 |
42 |
F1 |
F |
F1 |
N |
N |
N |
0 |
-7.266 |
-2.162 |
-0.579 |
43 |
F2 |
F |
F2 |
N |
N |
N |
0 |
-8.366 |
-0.517 |
0.563 |
44 |
F3 |
F |
F3 |
N |
N |
N |
0 |
-7.406 |
-0.058 |
-1.459 |
45 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.02 |
0.949 |
-2.221 |
46 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-0.382 |
3.8 |
1.136 |
47 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-3.529 |
3.774 |
-1.304 |
48 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-2.61 |
2.742 |
-2.426 |
49 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.969 |
2.168 |
-0.78 |
50 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-0.58 |
5.589 |
-0.418 |
51 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-0.827 |
5.295 |
-2.156 |
52 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-2.22 |
5.647 |
-1.106 |
53 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-2.319 |
1.89 |
1.441 |
54 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-0.635 |
1.306 |
1.62 |
55 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-3.736 |
0.65 |
1.087 |
56 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-2.129 |
-0.158 |
2.826 |
57 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-1.503 |
-1.821 |
2.728 |
58 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-1.097 |
-0.642 |
1.458 |
59 |
H15 |
H |
H15 |
N |
N |
N |
0 |
3.177 |
-0.348 |
0.14 |
60 |
H16 |
H |
H16 |
N |
N |
N |
0 |
4.287 |
3.942 |
0.859 |
61 |
H17 |
H |
H17 |
N |
N |
N |
0 |
5.974 |
3.408 |
1.274 |
62 |
H18 |
H |
H18 |
N |
N |
N |
0 |
2.379 |
2.007 |
1.556 |
63 |
H19 |
H |
H19 |
N |
N |
N |
0 |
2.546 |
1.74 |
3.308 |
64 |
H20 |
H |
H20 |
N |
N |
N |
0 |
2.576 |
3.395 |
2.654 |
65 |
H21 |
H |
H21 |
N |
N |
N |
0 |
5.866 |
0.726 |
1.744 |
66 |
H22 |
H |
H22 |
N |
N |
N |
0 |
4.136 |
0.215 |
1.516 |
67 |
H23 |
H |
H23 |
N |
N |
N |
0 |
5.076 |
-2.135 |
-1.165 |
68 |
H24 |
H |
H24 |
N |
N |
N |
0 |
5.164 |
-5.863 |
-1.458 |
69 |
H25 |
H |
H25 |
N |
N |
N |
0 |
6.052 |
-4.448 |
-0.839 |
70 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-0.532 |
1.02 |
-2.151 |
71 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-4.793 |
-0.974 |
-1.098 |
72 |
H28 |
H |
H28 |
N |
N |
N |
0 |
0.789 |
3.232 |
-1.221 |
73 |
H29 |
H |
H29 |
N |
N |
N |
0 |
4.115 |
-3.974 |
2.134 |
74 |
H30 |
H |
H30 |
N |
N |
N |
0 |
3.621 |
0.799 |
-3.293 |
75 |
H31 |
H |
H31 |
N |
N |
N |
0 |
-4.474 |
-0.9 |
2.958 |
76 |
H32 |
H |
H32 |
N |
N |
N |
0 |
-5.12 |
-2.062 |
1.775 |
77 |
H33 |
H |
H33 |
N |
N |
N |
0 |
-3.91 |
-2.588 |
2.97 |
78 |
H34 |
H |
H34 |
N |
N |
N |
0 |
-2.453 |
-3.431 |
1.123 |
79 |
H35 |
H |
H35 |
N |
N |
N |
0 |
-3.663 |
-2.905 |
-0.072 |
80 |
H36 |
H |
H36 |
N |
N |
N |
0 |
-1.979 |
-2.343 |
-0.204 |
81 |
H37 |
H |
H37 |
N |
N |
N |
0 |
5.272 |
-0.327 |
-1.187 |
82 |
H38 |
H |
H38 |
N |
N |
N |
0 |
5.069 |
3.517 |
3.926 |
83 |
H39 |
H |
H39 |
N |
N |
N |
0 |
4.686 |
1.845 |
4.4 |
84 |
H40 |
H |
H40 |
N |
N |
N |
0 |
6.178 |
2.194 |
3.495 |
85 |
H41 |
H |
H41 |
N |
N |
N |
0 |
2.028 |
-2.181 |
-1.118 |
86 |
H42 |
H |
H42 |
N |
N |
N |
0 |
2.989 |
-1.764 |
-2.557 |
87 |
H43 |
H |
H43 |
N |
N |
N |
0 |
3.089 |
-4.408 |
-1.581 |
88 |
H44 |
H |
H44 |
N |
N |
N |
0 |
4.395 |
-3.888 |
-2.676 |
89 |
H45 |
H |
H45 |
N |
N |
N |
0 |
3.645 |
-5.828 |
0.422 |
90 |
H46 |
H |
H46 |
N |
N |
N |
0 |
5.294 |
-5.733 |
1.074 |
X6T : Chemical Bonds
Total Number of Bonds: 93
X6T : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
X6T |
8f02 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724702717170) |
Bound ligand
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1 |
1 |
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