|
0K9 : Summary
Code
|
0K9
|
One-letter code
|
X
|
Molecule name
|
(2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide
|
Systematic names
|
|
Formula
|
C33 H44 N4 O4 S
|
Formal charge
|
0
|
Molecular weight
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592.792 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(NC(C(O)CNC2c3cc(cnc3OC1(CCC1)C2)CC(C)(C)C)Cc4cccc(c4)c5nccs5)C(OC)C |
SMILES
|
CACTVS |
3.370 |
CO[CH](C)C(=O)N[CH](Cc1cccc(c1)c2sccn2)[CH](O)CN[CH]3CC4(CCC4)Oc5ncc(CC(C)(C)C)cc35 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C(=O)NC(Cc1cccc(c1)c2nccs2)C(CNC3CC4(CCC4)Oc5c3cc(cn5)CC(C)(C)C)O)OC |
Canonical SMILES
|
CACTVS |
3.370 |
CO[C@H](C)C(=O)N[C@@H](Cc1cccc(c1)c2sccn2)[C@H](O)CN[C@H]3CC4(CCC4)Oc5ncc(CC(C)(C)C)cc35 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C[C@H](C(=O)N[C@@H](Cc1cccc(c1)c2nccs2)[C@@H](CN[C@H]3CC4(CCC4)Oc5c3cc(cn5)CC(C)(C)C)O)OC |
|
IUPAC InChI | InChI=1S/C33H44N4O4S/c1-21(40-5)29(39)37-26(16-22-8-6-9-24(14-22)31-34-12-13-42-31)28(38)20-35-27-18-33(10-7-11-33)41-30-25(27)15-23(19-36-30)17-32(2,3)4/h6,8-9,12-15,19,21,26-28,35,38H,7,10-11,16-18,20H2,1-5H3,(H,37,39)/t21-,26+,27+,28-/m1/s1 |
IUPAC InChI key | IUSARDYWEPUTPN-OZBXUNDUSA-N |
|
wwPDB Information |
Atom count
|
86 (42 without Hydrogen)
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Polymer type
|
Bound ligand
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Type description
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NON-POLYMER
|
Type code
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HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
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Defined at
|
2012-01-31
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Last modified at
|
2012-10-05
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Status
|
Released
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Obsoleted
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Not Assigned
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|
|
0K9 : Atoms of Molecule
Total Number of Atoms: 86
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C24 |
C |
C24 |
N |
N |
N |
0 |
-5.299 |
4.037 |
-1.823 |
2 |
C25 |
C |
C25 |
N |
N |
N |
0 |
-5.53 |
4.789 |
-0.5 |
3 |
C26 |
C |
C26 |
N |
N |
N |
0 |
-4.511 |
3.827 |
0.136 |
4 |
C18 |
C |
C18 |
N |
N |
N |
0 |
-4.881 |
2.832 |
-0.972 |
5 |
C19 |
C |
C19 |
N |
N |
N |
0 |
-3.681 |
2.07 |
-1.537 |
6 |
O17 |
O |
O17 |
N |
N |
N |
0 |
-5.957 |
1.963 |
-0.637 |
7 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
-5.657 |
0.817 |
0.029 |
8 |
N23 |
N |
N23 |
N |
Y |
N |
0 |
-6.655 |
0.141 |
0.589 |
9 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
-6.456 |
-0.984 |
1.244 |
10 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
-5.185 |
-1.509 |
1.376 |
11 |
C27 |
C |
C27 |
N |
N |
N |
0 |
-4.966 |
-2.799 |
2.124 |
12 |
C28 |
C |
C28 |
N |
N |
N |
0 |
-5.155 |
-3.98 |
1.17 |
13 |
C30 |
C |
C30 |
N |
N |
N |
0 |
-6.538 |
-3.894 |
0.52 |
14 |
C31 |
C |
C31 |
N |
N |
N |
0 |
-4.078 |
-3.937 |
0.084 |
15 |
C29 |
C |
C29 |
N |
N |
N |
0 |
-5.04 |
-5.29 |
1.951 |
16 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
-4.114 |
-0.833 |
0.811 |
17 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
-4.357 |
0.352 |
0.131 |
18 |
C14 |
C |
C14 |
S |
N |
N |
0 |
-3.189 |
1.093 |
-0.465 |
19 |
N4 |
N |
N4 |
N |
N |
N |
0 |
-2.259 |
0.131 |
-1.072 |
20 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-1.059 |
-0.036 |
-0.242 |
21 |
C2 |
C |
C2 |
R |
N |
N |
0 |
-0.032 |
1.037 |
-0.608 |
22 |
O5 |
O |
O5 |
N |
N |
N |
0 |
-0.588 |
2.331 |
-0.364 |
23 |
C1 |
C |
C1 |
S |
N |
N |
0 |
1.224 |
0.853 |
0.246 |
24 |
N6 |
N |
N6 |
N |
N |
N |
0 |
1.848 |
-0.433 |
-0.073 |
25 |
C33 |
C |
C33 |
N |
N |
N |
0 |
2.257 |
-0.69 |
-1.331 |
26 |
O34 |
O |
O34 |
N |
N |
N |
0 |
2.2 |
0.178 |
-2.177 |
27 |
C35 |
C |
C35 |
R |
N |
N |
0 |
2.787 |
-2.055 |
-1.688 |
28 |
C42 |
C |
C42 |
N |
N |
N |
0 |
1.652 |
-3.078 |
-1.612 |
29 |
O36 |
O |
O36 |
N |
N |
N |
0 |
3.316 |
-2.028 |
-3.015 |
30 |
C37 |
C |
C37 |
N |
N |
N |
0 |
4.451 |
-2.876 |
-3.205 |
31 |
C7 |
C |
C7 |
N |
N |
N |
0 |
2.211 |
1.985 |
-0.048 |
32 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
3.393 |
1.874 |
0.879 |
33 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
4.493 |
1.129 |
0.507 |
34 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
3.376 |
2.525 |
2.101 |
35 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
4.458 |
2.428 |
2.957 |
36 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
5.562 |
1.682 |
2.598 |
37 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
5.588 |
1.028 |
1.366 |
38 |
C32 |
C |
C32 |
N |
Y |
N |
0 |
6.769 |
0.231 |
0.973 |
39 |
N38 |
N |
N38 |
N |
Y |
N |
0 |
7.843 |
0.067 |
1.691 |
40 |
C39 |
C |
C39 |
N |
Y |
N |
0 |
8.796 |
-0.677 |
1.179 |
41 |
C40 |
C |
C40 |
N |
Y |
N |
0 |
8.55 |
-1.186 |
-0.034 |
42 |
S41 |
S |
S41 |
N |
Y |
N |
0 |
6.948 |
-0.654 |
-0.54 |
43 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-6.211 |
3.872 |
-2.397 |
44 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-4.489 |
4.449 |
-2.424 |
45 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-5.195 |
5.826 |
-0.523 |
46 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-6.54 |
4.679 |
-0.106 |
47 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-3.482 |
4.18 |
0.079 |
48 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-4.791 |
3.493 |
1.135 |
49 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-3.982 |
1.518 |
-2.428 |
50 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-2.886 |
2.771 |
-1.79 |
51 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-7.295 |
-1.501 |
1.684 |
52 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-3.954 |
-2.817 |
2.528 |
53 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-5.684 |
-2.872 |
2.94 |
54 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-6.673 |
-4.735 |
-0.16 |
55 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-7.305 |
-3.925 |
1.293 |
56 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-6.62 |
-2.961 |
-0.036 |
57 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-3.098 |
-4.077 |
0.539 |
58 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-4.26 |
-4.731 |
-0.64 |
59 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-4.109 |
-2.971 |
-0.421 |
60 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-4.027 |
-5.393 |
2.341 |
61 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-5.748 |
-5.284 |
2.779 |
62 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-5.261 |
-6.128 |
1.29 |
63 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-3.11 |
-1.221 |
0.9 |
64 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-2.674 |
1.646 |
0.32 |
65 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-2.712 |
-0.756 |
-1.235 |
66 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-1.328 |
0.062 |
0.81 |
67 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-0.631 |
-1.023 |
-0.417 |
68 |
H27 |
H |
H27 |
N |
N |
N |
0 |
0.228 |
0.946 |
-1.662 |
69 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-0.844 |
2.483 |
0.556 |
70 |
H29 |
H |
H29 |
N |
N |
N |
0 |
0.952 |
0.873 |
1.302 |
71 |
H30 |
H |
H30 |
N |
N |
N |
0 |
1.966 |
-1.1 |
0.621 |
72 |
H31 |
H |
H31 |
N |
N |
N |
0 |
3.575 |
-2.333 |
-0.988 |
73 |
H32 |
H |
H32 |
N |
N |
N |
0 |
2.052 |
-4.077 |
-1.783 |
74 |
H33 |
H |
H33 |
N |
N |
N |
0 |
1.19 |
-3.036 |
-0.625 |
75 |
H34 |
H |
H34 |
N |
N |
N |
0 |
0.905 |
-2.85 |
-2.372 |
76 |
H35 |
H |
H35 |
N |
N |
N |
0 |
5.281 |
-2.514 |
-2.598 |
77 |
H36 |
H |
H36 |
N |
N |
N |
0 |
4.199 |
-3.893 |
-2.905 |
78 |
H37 |
H |
H37 |
N |
N |
N |
0 |
4.739 |
-2.868 |
-4.256 |
79 |
H38 |
H |
H38 |
N |
N |
N |
0 |
2.551 |
1.912 |
-1.081 |
80 |
H39 |
H |
H39 |
N |
N |
N |
0 |
1.718 |
2.945 |
0.105 |
81 |
H40 |
H |
H40 |
N |
N |
N |
0 |
4.506 |
0.625 |
-0.449 |
82 |
H41 |
H |
H41 |
N |
N |
N |
0 |
2.515 |
3.111 |
2.386 |
83 |
H42 |
H |
H42 |
N |
N |
N |
0 |
4.439 |
2.938 |
3.909 |
84 |
H43 |
H |
H43 |
N |
N |
N |
0 |
6.406 |
1.608 |
3.268 |
85 |
H44 |
H |
H44 |
N |
N |
N |
0 |
9.72 |
-0.867 |
1.704 |
86 |
H45 |
H |
H45 |
N |
N |
N |
0 |
9.217 |
-1.816 |
-0.603 |
0K9 : Chemical Bonds
Total Number of Bonds: 90
0K9 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
0K9 |
4di2 |
Bound ligand
|
3 |
1 |
|