|
HWY : Summary
Code
|
HWY
|
One-letter code
|
X
|
Molecule name
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(3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
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Systematic names
|
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Formula
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C34 H41 N3 O8 S
|
Formal charge
|
0
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Molecular weight
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651.77 Da
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SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
C(N(CC(C(Cc1ccccc1)NC(=O)OC4CC2C(OC(=O)N2c3ccccc3)C4)O)S(c5ccc(cc5)OC)(=O)=O)C(C)C |
SMILES
|
CACTVS |
3.385 |
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[CH]4OC(=O)N([CH]4C3)c5ccccc5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3C(C2)OC(=O)N3c4ccccc4)O)S(=O)(=O)c5ccc(cc5)OC |
Canonical SMILES
|
CACTVS |
3.385 |
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3C[C@H]4OC(=O)N([C@H]4C3)c5ccccc5 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@H]3[C@@H](C2)OC(=O)N3c4ccccc4)O)S(=O)(=O)c5ccc(cc5)OC |
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IUPAC InChI | InChI=1S/C34H41N3O8S/c1-23(2)21-36(46(41,42)28-16-14-26(43-3)15-17-28)22-31(38)29(18-24-10-6-4-7-11-24)35-33(39)44-27-19-30-32(20-27)45-34(40)37(30)25-12-8-5-9-13-25/h4-17,23,27,29-32,38H,18-22H2,1-3H3,(H,35,39)/t27-,29+,30+,31-,32-/m1/s1 |
IUPAC InChI key | MCFYAJCOYWLLEO-YGMVDIOKSA-N |
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wwPDB Information |
Atom count
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87 (46 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2018-07-27
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Last modified at
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2018-11-02
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Status
|
Released
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Obsoleted
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Not Assigned
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HWY : Atoms of Molecule
Total Number of Atoms: 87
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C12 |
C |
C1 |
N |
N |
N |
0 |
-5.733 |
-0.67 |
1.593 |
2 |
C14 |
C |
C2 |
N |
N |
N |
0 |
-7.083 |
-2.248 |
2.982 |
3 |
C16 |
C |
C3 |
N |
N |
N |
0 |
-3.959 |
-1.316 |
-0.103 |
4 |
C17 |
C |
C4 |
R |
N |
N |
0 |
-2.665 |
-0.708 |
0.442 |
5 |
C19 |
C |
C5 |
S |
N |
N |
0 |
-1.468 |
-1.501 |
-0.086 |
6 |
C21 |
C |
C6 |
N |
N |
N |
0 |
0.905 |
-1.026 |
-0.376 |
7 |
O22 |
O |
O1 |
N |
N |
N |
0 |
0.893 |
-1.726 |
-1.369 |
8 |
C24 |
C |
C7 |
R |
N |
N |
0 |
3.225 |
-0.663 |
-0.802 |
9 |
C26 |
C |
C8 |
R |
N |
N |
0 |
4.938 |
0.442 |
-2.143 |
10 |
C28 |
C |
C9 |
N |
N |
N |
0 |
6.342 |
1.911 |
-1.099 |
11 |
C30 |
C |
C10 |
S |
N |
N |
0 |
5.627 |
-0.257 |
-0.946 |
12 |
C41 |
C |
C11 |
N |
Y |
N |
0 |
7.32 |
0.644 |
0.736 |
13 |
O51 |
O |
O2 |
N |
N |
N |
0 |
6.938 |
2.941 |
-0.852 |
14 |
O27 |
O |
O3 |
N |
N |
N |
0 |
5.482 |
1.793 |
-2.117 |
15 |
N29 |
N |
N1 |
N |
N |
N |
0 |
6.486 |
0.791 |
-0.379 |
16 |
C46 |
C |
C12 |
N |
Y |
N |
0 |
7.386 |
-0.574 |
1.399 |
17 |
C45 |
C |
C13 |
N |
Y |
N |
0 |
8.21 |
-0.717 |
2.498 |
18 |
C44 |
C |
C14 |
N |
Y |
N |
0 |
8.968 |
0.353 |
2.939 |
19 |
C43 |
C |
C15 |
N |
Y |
N |
0 |
8.903 |
1.567 |
2.282 |
20 |
C42 |
C |
C16 |
N |
Y |
N |
0 |
8.087 |
1.714 |
1.178 |
21 |
C25 |
C |
C17 |
N |
N |
N |
0 |
3.433 |
0.493 |
-1.811 |
22 |
C31 |
C |
C18 |
N |
N |
N |
0 |
4.51 |
-0.6 |
0.06 |
23 |
O23 |
O |
O4 |
N |
N |
N |
0 |
2.046 |
-0.428 |
0.013 |
24 |
N20 |
N |
N2 |
N |
N |
N |
0 |
-0.226 |
-0.85 |
0.337 |
25 |
C32 |
C |
C19 |
N |
N |
N |
0 |
-1.513 |
-2.925 |
0.472 |
26 |
C38 |
C |
C20 |
N |
Y |
N |
0 |
-0.405 |
-3.741 |
-0.144 |
27 |
C37 |
C |
C21 |
N |
Y |
N |
0 |
-0.628 |
-4.436 |
-1.317 |
28 |
C36 |
C |
C22 |
N |
Y |
N |
0 |
0.387 |
-5.184 |
-1.882 |
29 |
C35 |
C |
C23 |
N |
Y |
N |
0 |
1.627 |
-5.237 |
-1.272 |
30 |
C34 |
C |
C24 |
N |
Y |
N |
0 |
1.851 |
-4.542 |
-0.099 |
31 |
C33 |
C |
C25 |
N |
Y |
N |
0 |
0.836 |
-3.79 |
0.463 |
32 |
O18 |
O |
O5 |
N |
N |
N |
0 |
-2.678 |
-0.76 |
1.87 |
33 |
N11 |
N |
N3 |
N |
N |
N |
0 |
-5.095 |
-0.477 |
0.288 |
34 |
C13 |
C |
C26 |
N |
N |
N |
0 |
-6.53 |
-1.976 |
1.582 |
35 |
C15 |
C |
C27 |
N |
N |
N |
0 |
-7.689 |
-1.858 |
0.589 |
36 |
S8 |
S |
S1 |
N |
N |
N |
0 |
-5.657 |
0.69 |
-0.743 |
37 |
O9 |
O |
O6 |
N |
N |
N |
0 |
-5.262 |
0.294 |
-2.05 |
38 |
O10 |
O |
O7 |
N |
N |
N |
0 |
-7.009 |
0.93 |
-0.38 |
39 |
C5 |
C |
C28 |
N |
Y |
N |
0 |
-4.774 |
2.173 |
-0.385 |
40 |
C4 |
C |
C29 |
N |
Y |
N |
0 |
-3.591 |
2.449 |
-1.045 |
41 |
C3 |
C |
C30 |
N |
Y |
N |
0 |
-2.898 |
3.61 |
-0.765 |
42 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-4.969 |
-0.718 |
2.368 |
43 |
C6 |
C |
C31 |
N |
Y |
N |
0 |
-5.269 |
3.061 |
0.553 |
44 |
C7 |
C |
C32 |
N |
Y |
N |
0 |
-4.58 |
4.224 |
0.835 |
45 |
C2 |
C |
C33 |
N |
Y |
N |
0 |
-3.389 |
4.5 |
0.179 |
46 |
O39 |
O |
O8 |
N |
N |
N |
0 |
-2.71 |
5.644 |
0.455 |
47 |
C40 |
C |
C34 |
N |
N |
N |
0 |
-1.491 |
5.863 |
-0.259 |
48 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-6.405 |
0.164 |
1.796 |
49 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-7.735 |
-1.427 |
3.28 |
50 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-7.651 |
-3.178 |
2.974 |
51 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-2.585 |
0.329 |
0.117 |
52 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-6.258 |
-2.332 |
3.689 |
53 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-3.905 |
-1.37 |
-1.19 |
54 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-4.09 |
-2.318 |
0.305 |
55 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-1.507 |
-1.536 |
-1.175 |
56 |
H10 |
H |
H10 |
N |
N |
N |
0 |
3.152 |
-1.621 |
-1.317 |
57 |
H11 |
H |
H11 |
N |
N |
N |
0 |
5.144 |
-0.062 |
-3.086 |
58 |
H12 |
H |
H12 |
N |
N |
N |
0 |
6.199 |
-1.132 |
-1.256 |
59 |
H13 |
H |
H13 |
N |
N |
N |
0 |
6.794 |
-1.41 |
1.055 |
60 |
H14 |
H |
H14 |
N |
N |
N |
0 |
8.262 |
-1.664 |
3.014 |
61 |
H15 |
H |
H15 |
N |
N |
N |
0 |
9.611 |
0.239 |
3.799 |
62 |
H16 |
H |
H16 |
N |
N |
N |
0 |
9.496 |
2.401 |
2.629 |
63 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-2.474 |
-3.379 |
0.232 |
64 |
H17 |
H |
H17 |
N |
N |
N |
0 |
8.04 |
2.662 |
0.661 |
65 |
H18 |
H |
H18 |
N |
N |
N |
0 |
2.839 |
0.326 |
-2.71 |
66 |
H19 |
H |
H19 |
N |
N |
N |
0 |
3.176 |
1.449 |
-1.355 |
67 |
H20 |
H |
H20 |
N |
N |
N |
0 |
4.424 |
0.182 |
0.815 |
68 |
H21 |
H |
H21 |
N |
N |
N |
0 |
4.702 |
-1.565 |
0.529 |
69 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-0.216 |
-0.291 |
1.13 |
70 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-1.384 |
-2.895 |
1.554 |
71 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-1.597 |
-4.394 |
-1.794 |
72 |
H26 |
H |
H26 |
N |
N |
N |
0 |
0.213 |
-5.728 |
-2.799 |
73 |
H27 |
H |
H27 |
N |
N |
N |
0 |
2.421 |
-5.823 |
-1.713 |
74 |
H28 |
H |
H28 |
N |
N |
N |
0 |
2.819 |
-4.584 |
0.377 |
75 |
H29 |
H |
H29 |
N |
N |
N |
0 |
1.012 |
-3.243 |
1.378 |
76 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-2.747 |
-1.655 |
2.23 |
77 |
H31 |
H |
H31 |
N |
N |
N |
0 |
-5.878 |
-2.797 |
1.283 |
78 |
H32 |
H |
H32 |
N |
N |
N |
0 |
-8.257 |
-2.789 |
0.581 |
79 |
H33 |
H |
H33 |
N |
N |
N |
0 |
-8.341 |
-1.037 |
0.888 |
80 |
H34 |
H |
H34 |
N |
N |
N |
0 |
-7.294 |
-1.665 |
-0.408 |
81 |
H35 |
H |
H35 |
N |
N |
N |
0 |
-3.209 |
1.755 |
-1.779 |
82 |
H36 |
H |
H36 |
N |
N |
N |
0 |
-1.973 |
3.825 |
-1.28 |
83 |
H37 |
H |
H37 |
N |
N |
N |
0 |
-6.196 |
2.845 |
1.063 |
84 |
H38 |
H |
H38 |
N |
N |
N |
0 |
-4.967 |
4.917 |
1.567 |
85 |
H39 |
H |
H39 |
N |
N |
N |
0 |
-1.051 |
6.809 |
0.055 |
86 |
H40 |
H |
H40 |
N |
N |
N |
0 |
-0.796 |
5.05 |
-0.049 |
87 |
H41 |
H |
H41 |
N |
N |
N |
0 |
-1.698 |
5.896 |
-1.329 |
HWY : Chemical Bonds
Total Number of Bonds: 91
HWY : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
HWY |
6e7j |
Bound ligand
|
1 |
1 |
|