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6KK : Summary
Code ![](/pdbe/static/images/help.png)
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6KK
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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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(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-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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C32 H48 N2 O8 S
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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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620.797 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 |
c1(ccc(cc1)S(=O)(N(CC(O)C(NC(OC2COC3OCCC23)=O)CC64CC5CC(C4)CC(C5)C6)CC(C)C)=O)OC |
SMILES
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CACTVS |
3.385 |
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[CH]5CO[CH]6OCC[CH]56 |
SMILES
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OpenEye OEToolkits |
2.0.4 |
CC(C)CN(CC(C(CC12CC3CC(C1)CC(C3)C2)NC(=O)OC4COC5C4CCO5)O)S(=O)(=O)c6ccc(cc6)OC |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@H]5CO[C@H]6OCC[C@@H]56 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
CC(C)CN(C[C@H]([C@H](CC12CC3CC(C1)CC(C3)C2)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)S(=O)(=O)c6ccc(cc6)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C32H48N2O8S/c1-20(2)17-34(43(37,38)25-6-4-24(39-3)5-7-25)18-28(35)27(16-32-13-21-10-22(14-32)12-23(11-21)15-32)33-31(36)42-29-19-41-30-26(29)8-9-40-30/h4-7,20-23,26-30,35H,8-19H2,1-3H3,(H,33,36)/t21-,22+,23-,26-,27-,28+,29-,30+,32-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZMOFGDZIKIFMEU-JTPLMOPKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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91 (43 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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2016-04-22
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Last modified at ![](/pdbe/static/images/help.png)
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2016-09-16
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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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6KK : Atoms of Molecule
Total Number of Atoms: 91
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C2 |
C |
C1 |
N |
Y |
N |
0 |
-7.067 |
-0.273 |
1.905 |
2 |
C3 |
C |
C2 |
N |
Y |
N |
0 |
-7.206 |
-0.931 |
0.692 |
3 |
C4 |
C |
C3 |
N |
Y |
N |
0 |
-6.094 |
-1.45 |
0.058 |
4 |
C5 |
C |
C4 |
N |
Y |
N |
0 |
-4.843 |
-1.314 |
0.631 |
5 |
C6 |
C |
C5 |
N |
Y |
N |
0 |
-4.702 |
-0.659 |
1.841 |
6 |
C7 |
C |
C6 |
N |
Y |
N |
0 |
-5.811 |
-0.138 |
2.479 |
7 |
S8 |
S |
S1 |
N |
N |
N |
0 |
-3.426 |
-1.977 |
-0.18 |
8 |
O9 |
O |
O1 |
N |
N |
N |
0 |
-2.449 |
-2.191 |
0.829 |
9 |
O10 |
O |
O2 |
N |
N |
N |
0 |
-3.9 |
-3.009 |
-1.035 |
10 |
N11 |
N |
N1 |
N |
N |
N |
0 |
-2.826 |
-0.791 |
-1.167 |
11 |
C12 |
C |
C7 |
N |
N |
N |
0 |
-3.363 |
-0.623 |
-2.52 |
12 |
C13 |
C |
C8 |
N |
N |
N |
0 |
-4.029 |
0.75 |
-2.638 |
13 |
C14 |
C |
C9 |
N |
N |
N |
0 |
-4.493 |
0.969 |
-4.079 |
14 |
C15 |
C |
C10 |
N |
N |
N |
0 |
-5.235 |
0.814 |
-1.698 |
15 |
C16 |
C |
C11 |
N |
N |
N |
0 |
-1.759 |
0.091 |
-0.688 |
16 |
C17 |
C |
C12 |
R |
N |
N |
0 |
-0.404 |
-0.459 |
-1.135 |
17 |
O18 |
O |
O3 |
N |
N |
N |
0 |
-0.319 |
-0.414 |
-2.561 |
18 |
C19 |
C |
C13 |
S |
N |
N |
0 |
0.716 |
0.391 |
-0.531 |
19 |
N20 |
N |
N2 |
N |
N |
N |
0 |
2.013 |
-0.204 |
-0.861 |
20 |
C21 |
C |
C14 |
N |
N |
N |
0 |
2.828 |
-0.633 |
0.124 |
21 |
O22 |
O |
O4 |
N |
N |
N |
0 |
2.466 |
-0.572 |
1.282 |
22 |
O23 |
O |
O5 |
N |
N |
N |
0 |
4.043 |
-1.13 |
-0.176 |
23 |
C24 |
C |
C15 |
R |
N |
N |
0 |
4.866 |
-1.574 |
0.935 |
24 |
C25 |
C |
C16 |
N |
N |
N |
0 |
4.629 |
-3.069 |
1.214 |
25 |
O26 |
O |
O6 |
N |
N |
N |
0 |
5.859 |
-3.756 |
0.942 |
26 |
C27 |
C |
C17 |
R |
N |
N |
0 |
6.938 |
-2.818 |
1.113 |
27 |
O28 |
O |
O7 |
N |
N |
N |
0 |
8.004 |
-3.173 |
0.221 |
28 |
C29 |
C |
C18 |
N |
N |
N |
0 |
7.818 |
-2.547 |
-1.052 |
29 |
C30 |
C |
C19 |
N |
N |
N |
0 |
6.533 |
-1.696 |
-0.972 |
30 |
C31 |
C |
C20 |
S |
N |
N |
0 |
6.361 |
-1.475 |
0.568 |
31 |
C32 |
C |
C21 |
N |
N |
N |
0 |
0.646 |
1.809 |
-1.102 |
32 |
C51 |
C |
C22 |
N |
N |
N |
0 |
1.606 |
2.717 |
-0.333 |
33 |
C52 |
C |
C23 |
N |
N |
N |
0 |
1.565 |
4.125 |
-0.93 |
34 |
C53 |
C |
C24 |
N |
N |
N |
0 |
2.526 |
5.034 |
-0.16 |
35 |
C54 |
C |
C25 |
N |
N |
N |
0 |
3.947 |
4.477 |
-0.263 |
36 |
C55 |
C |
C26 |
N |
N |
N |
0 |
3.988 |
3.069 |
0.334 |
37 |
C56 |
C |
C27 |
N |
N |
N |
0 |
3.569 |
3.126 |
1.804 |
38 |
C57 |
C |
C28 |
N |
N |
N |
0 |
2.147 |
3.683 |
1.908 |
39 |
C58 |
C |
C29 |
N |
N |
N |
0 |
1.186 |
2.774 |
1.138 |
40 |
C59 |
C |
C30 |
N |
N |
N |
0 |
3.028 |
2.161 |
-0.436 |
41 |
C60 |
C |
C31 |
N |
N |
N |
0 |
2.106 |
5.091 |
1.31 |
42 |
O39 |
O |
O8 |
N |
N |
N |
0 |
-8.158 |
0.243 |
2.528 |
43 |
C40 |
C |
C32 |
N |
N |
N |
0 |
-9.42 |
0.066 |
1.88 |
44 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-8.182 |
-1.038 |
0.244 |
45 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-6.201 |
-1.963 |
-0.886 |
46 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-3.724 |
-0.554 |
2.287 |
47 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-5.7 |
0.375 |
3.423 |
48 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.552 |
-0.696 |
-3.244 |
49 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-4.099 |
-1.402 |
-2.718 |
50 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-3.313 |
1.525 |
-2.365 |
51 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-5.209 |
0.193 |
-4.352 |
52 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-4.968 |
1.947 |
-4.163 |
53 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-3.634 |
0.923 |
-4.749 |
54 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-4.894 |
0.748 |
-0.665 |
55 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-5.762 |
1.756 |
-1.848 |
56 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-5.907 |
-0.017 |
-1.913 |
57 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-1.901 |
1.09 |
-1.1 |
58 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-1.79 |
0.14 |
0.401 |
59 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-0.3 |
-1.49 |
-0.797 |
60 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-0.403 |
0.475 |
-2.932 |
61 |
H18 |
H |
H18 |
N |
N |
N |
0 |
0.599 |
0.43 |
0.552 |
62 |
H19 |
H |
H19 |
N |
N |
N |
0 |
2.286 |
-0.29 |
-1.788 |
63 |
H20 |
H |
H20 |
N |
N |
N |
0 |
4.652 |
-0.982 |
1.825 |
64 |
H21 |
H |
H21 |
N |
N |
N |
0 |
4.349 |
-3.21 |
2.258 |
65 |
H22 |
H |
H22 |
N |
N |
N |
0 |
3.84 |
-3.447 |
0.565 |
66 |
H23 |
H |
H23 |
N |
N |
N |
0 |
7.268 |
-2.744 |
2.149 |
67 |
H24 |
H |
H24 |
N |
N |
N |
0 |
8.671 |
-1.908 |
-1.278 |
68 |
H25 |
H |
H25 |
N |
N |
N |
0 |
7.711 |
-3.307 |
-1.826 |
69 |
H26 |
H |
H26 |
N |
N |
N |
0 |
6.667 |
-0.744 |
-1.486 |
70 |
H27 |
H |
H27 |
N |
N |
N |
0 |
5.682 |
-2.241 |
-1.38 |
71 |
H28 |
H |
H28 |
N |
N |
N |
0 |
6.846 |
-0.573 |
0.941 |
72 |
H29 |
H |
H29 |
N |
N |
N |
0 |
0.928 |
1.791 |
-2.155 |
73 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-0.371 |
2.189 |
-1.005 |
74 |
H31 |
H |
H31 |
N |
N |
N |
0 |
1.864 |
4.084 |
-1.977 |
75 |
H32 |
H |
H32 |
N |
N |
N |
0 |
0.553 |
4.522 |
-0.856 |
76 |
H33 |
H |
H33 |
N |
N |
N |
0 |
2.497 |
6.037 |
-0.585 |
77 |
H34 |
H |
H34 |
N |
N |
N |
0 |
4.247 |
4.436 |
-1.31 |
78 |
H35 |
H |
H35 |
N |
N |
N |
0 |
4.632 |
5.124 |
0.285 |
79 |
H36 |
H |
H36 |
N |
N |
N |
0 |
5.001 |
2.672 |
0.26 |
80 |
H37 |
H |
H37 |
N |
N |
N |
0 |
3.598 |
2.123 |
2.23 |
81 |
H38 |
H |
H38 |
N |
N |
N |
0 |
4.253 |
3.773 |
2.353 |
82 |
H39 |
H |
H39 |
N |
N |
N |
0 |
1.848 |
3.723 |
2.955 |
83 |
H40 |
H |
H40 |
N |
N |
N |
0 |
0.174 |
3.171 |
1.211 |
84 |
H41 |
H |
H41 |
N |
N |
N |
0 |
1.216 |
1.771 |
1.563 |
85 |
H42 |
H |
H42 |
N |
N |
N |
0 |
3.057 |
1.157 |
-0.01 |
86 |
H46 |
H |
H46 |
N |
N |
N |
0 |
-10.205 |
0.525 |
2.482 |
87 |
H43 |
H |
H43 |
N |
N |
N |
0 |
3.327 |
2.12 |
-1.483 |
88 |
H44 |
H |
H44 |
N |
N |
N |
0 |
2.791 |
5.738 |
1.859 |
89 |
H45 |
H |
H45 |
N |
N |
N |
0 |
1.094 |
5.487 |
1.384 |
90 |
H47 |
H |
H47 |
N |
N |
N |
0 |
-9.393 |
0.538 |
0.898 |
91 |
H48 |
H |
H48 |
N |
N |
N |
0 |
-9.623 |
-0.998 |
1.767 |
6KK : Chemical Bonds
Total Number of Bonds: 96
6KK : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
6KK |
5jfp ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724145859835) |
Bound ligand
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1 |
1 |
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