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5YI : Summary
Code
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5YI
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One-letter code
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X
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Molecule name
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(1R,2Z,3R,5E,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol
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Systematic names
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Formula
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C28 H44 O4 S
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Formal charge
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0
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Molecular weight
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476.712 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
OC3C(=C\CO)\C(O)C\C(=C\C=C1/CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C)C3 |
SMILES
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CACTVS |
3.370 |
CCC(O)(CC)CS[CH](C)C1=CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=CCO)[CH](O)C3 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCC(CC)(CSC(C)C1=CCC2C1(CCCC2=CC=C3CC(C(=CCO)C(C3)O)O)C)O |
Canonical SMILES
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CACTVS |
3.370 |
CCC(O)(CC)CS[C@@H](C)C1=CC[C@H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCC(CC)(CS[C@@H](C)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=CCO)[C@@H](C3)O)O)C)O |
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IUPAC InChI | InChI=1S/C28H44O4S/c1-5-28(32,6-2)18-33-19(3)23-11-12-24-21(8-7-14-27(23,24)4)10-9-20-16-25(30)22(13-15-29)26(31)17-20/h9-11,13,19,24-26,29-32H,5-8,12,14-18H2,1-4H3/b20-9-,21-10+,22-13+/t19-,24-,25+,26+,27+/m0/s1 |
IUPAC InChI key | PIRFBNFXEQEXIT-XXUXJEHWSA-N |
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wwPDB Information |
Atom count
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77 (33 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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2012-06-04
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Last modified at
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2013-05-17
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Status
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Released
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Obsoleted
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Not Assigned
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5YI : Atoms of Molecule
Total Number of Atoms: 77
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C12 |
C |
C12 |
N |
N |
N |
0 |
-1.249 |
3.01 |
-0.233 |
2 |
C13 |
C |
C13 |
S |
N |
N |
0 |
-1.14 |
1.516 |
-0.154 |
3 |
C14 |
C |
C14 |
S |
N |
N |
0 |
-0.102 |
1.155 |
0.946 |
4 |
C15 |
C |
C15 |
N |
N |
N |
0 |
-0.357 |
-0.353 |
1.0 |
5 |
C16 |
C |
C16 |
N |
N |
N |
0 |
-1.863 |
-0.441 |
0.771 |
6 |
C21 |
C |
C21 |
N |
N |
N |
0 |
-4.254 |
2.081 |
0.637 |
7 |
C23 |
C |
C23 |
N |
N |
N |
0 |
-6.371 |
-0.063 |
-0.561 |
8 |
C24 |
C |
C24 |
N |
N |
N |
0 |
-7.352 |
-1.223 |
-0.383 |
9 |
C29 |
C |
C29 |
N |
N |
N |
0 |
-7.873 |
-0.518 |
1.956 |
10 |
C27 |
C |
C27 |
N |
N |
N |
0 |
-7.361 |
-1.664 |
1.082 |
11 |
C26 |
C |
C26 |
N |
N |
N |
0 |
-8.757 |
-0.769 |
-0.788 |
12 |
C28 |
C |
C28 |
N |
N |
N |
0 |
-9.759 |
-1.888 |
-0.493 |
13 |
O03 |
O |
O03 |
N |
N |
N |
0 |
-6.95 |
-2.319 |
-1.208 |
14 |
S22 |
S |
S22 |
N |
N |
N |
0 |
-4.74 |
-0.55 |
0.067 |
15 |
C20 |
C |
C20 |
S |
N |
N |
0 |
-3.732 |
0.93 |
-0.226 |
16 |
C17 |
C |
C17 |
N |
N |
N |
0 |
-2.298 |
0.641 |
0.137 |
17 |
C18 |
C |
C18 |
N |
N |
N |
0 |
-0.534 |
1.036 |
-1.474 |
18 |
C11 |
C |
C11 |
N |
N |
N |
0 |
0.087 |
3.542 |
-0.782 |
19 |
C09 |
C |
C09 |
N |
N |
N |
0 |
1.273 |
3.11 |
0.077 |
20 |
C08 |
C |
C08 |
N |
N |
N |
0 |
1.208 |
1.636 |
0.393 |
21 |
C07 |
C |
C07 |
N |
N |
N |
0 |
2.239 |
0.827 |
0.175 |
22 |
C06 |
C |
C06 |
N |
N |
N |
0 |
3.536 |
1.384 |
-0.24 |
23 |
C05 |
C |
C05 |
N |
N |
N |
0 |
4.537 |
0.571 |
-0.56 |
24 |
C10 |
C |
C10 |
N |
N |
N |
0 |
5.913 |
1.122 |
-0.853 |
25 |
C01 |
C |
C01 |
R |
N |
N |
0 |
6.925 |
0.431 |
0.071 |
26 |
O01 |
O |
O01 |
N |
N |
N |
0 |
6.731 |
0.878 |
1.414 |
27 |
C04 |
C |
C04 |
N |
N |
N |
0 |
4.32 |
-0.924 |
-0.632 |
28 |
C03 |
C |
C03 |
R |
N |
N |
0 |
5.335 |
-1.61 |
0.292 |
29 |
O02 |
O |
O02 |
N |
N |
N |
0 |
5.322 |
-3.02 |
0.055 |
30 |
C02 |
C |
C02 |
N |
N |
N |
0 |
6.706 |
-1.063 |
-0.007 |
31 |
C30 |
C |
C30 |
N |
N |
N |
0 |
7.693 |
-1.865 |
-0.323 |
32 |
C31 |
C |
C31 |
N |
N |
N |
0 |
9.093 |
-1.323 |
-0.452 |
33 |
O04 |
O |
O04 |
N |
N |
N |
0 |
10.002 |
-2.181 |
0.241 |
34 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-2.062 |
3.287 |
-0.904 |
35 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.432 |
3.421 |
0.76 |
36 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.333 |
1.634 |
1.898 |
37 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.186 |
-0.866 |
0.206 |
38 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-0.089 |
-0.757 |
1.976 |
39 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-2.487 |
-1.267 |
1.08 |
40 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-4.194 |
1.803 |
1.689 |
41 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-3.648 |
2.97 |
0.461 |
42 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-5.291 |
2.29 |
0.374 |
43 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-6.293 |
0.188 |
-1.619 |
44 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-6.729 |
0.804 |
-0.007 |
45 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-7.948 |
-0.856 |
2.99 |
46 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-7.181 |
0.321 |
1.897 |
47 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-8.856 |
-0.204 |
1.605 |
48 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-8.014 |
-2.529 |
1.197 |
49 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-6.349 |
-1.93 |
1.387 |
50 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-9.028 |
0.121 |
-0.22 |
51 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-8.772 |
-0.539 |
-1.853 |
52 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-9.487 |
-2.778 |
-1.06 |
53 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-9.744 |
-2.117 |
0.572 |
54 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-10.759 |
-1.564 |
-0.781 |
55 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-6.922 |
-2.11 |
-2.152 |
56 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-3.792 |
1.208 |
-1.278 |
57 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-1.214 |
1.269 |
-2.293 |
58 |
H27 |
H |
H27 |
N |
N |
N |
0 |
0.42 |
1.538 |
-1.639 |
59 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-0.374 |
-0.042 |
-1.43 |
60 |
H29 |
H |
H29 |
N |
N |
N |
0 |
0.229 |
3.167 |
-1.796 |
61 |
H30 |
H |
H30 |
N |
N |
N |
0 |
0.05 |
4.631 |
-0.81 |
62 |
H31 |
H |
H31 |
N |
N |
N |
0 |
2.199 |
3.328 |
-0.455 |
63 |
H32 |
H |
H32 |
N |
N |
N |
0 |
1.259 |
3.667 |
1.014 |
64 |
H33 |
H |
H33 |
N |
N |
N |
0 |
2.126 |
-0.239 |
0.303 |
65 |
H34 |
H |
H34 |
N |
N |
N |
0 |
3.675 |
2.454 |
-0.284 |
66 |
H35 |
H |
H35 |
N |
N |
N |
0 |
6.173 |
0.924 |
-1.893 |
67 |
H36 |
H |
H36 |
N |
N |
N |
0 |
5.923 |
2.197 |
-0.671 |
68 |
H37 |
H |
H37 |
N |
N |
N |
0 |
7.938 |
0.67 |
-0.252 |
69 |
H38 |
H |
H38 |
N |
N |
N |
0 |
6.844 |
1.832 |
1.532 |
70 |
H39 |
H |
H39 |
N |
N |
N |
0 |
3.308 |
-1.163 |
-0.305 |
71 |
H40 |
H |
H40 |
N |
N |
N |
0 |
4.464 |
-1.266 |
-1.656 |
72 |
H41 |
H |
H41 |
N |
N |
N |
0 |
5.076 |
-1.412 |
1.332 |
73 |
H42 |
H |
H42 |
N |
N |
N |
0 |
4.465 |
-3.438 |
0.214 |
74 |
H43 |
H |
H43 |
N |
N |
N |
0 |
7.503 |
-2.914 |
-0.491 |
75 |
H44 |
H |
H44 |
N |
N |
N |
0 |
9.369 |
-1.276 |
-1.505 |
76 |
H45 |
H |
H45 |
N |
N |
N |
0 |
9.137 |
-0.323 |
-0.02 |
77 |
H46 |
H |
H46 |
N |
N |
N |
0 |
10.924 |
-1.892 |
0.2 |
5YI : Chemical Bonds
Total Number of Bonds: 79
5YI : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
5YI |
3vt4 |
Bound ligand
|
1 |
1 |
5YI |
3vt6 |
Bound ligand
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1 |
1 |
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