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RAL : Summary
Code
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RAL
|
One-letter code
|
X
|
Molecule name
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RALOXIFENE
|
Systematic names
|
|
Formula
|
C28 H27 N O4 S
|
Formal charge
|
0
|
Molecular weight
|
473.583 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)c5ccc(OCCN4CCCCC4)cc5 |
SMILES
|
CACTVS |
3.341 |
Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O |
Canonical SMILES
|
CACTVS |
3.341 |
Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O |
|
IUPAC InChI | InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 |
IUPAC InChI key | GZUITABIAKMVPG-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
61 (34 without Hydrogen)
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Polymer type
|
Bound ligand
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Type description
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NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
1999-07-08
|
Last modified at
|
2011-06-04
|
Status
|
Released
|
Obsoleted
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Not Assigned
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|
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RAL : Atoms of Molecule
Total Number of Atoms: 61
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
2.444 |
0.825 |
-3.61 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
3.478 |
0.398 |
-4.401 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
3.348 |
-0.722 |
-5.215 |
4 |
O3 |
O |
O3 |
N |
N |
N |
0 |
4.385 |
-1.129 |
-5.994 |
5 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
2.15 |
-1.419 |
-5.225 |
6 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
1.106 |
-0.994 |
-4.43 |
7 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
-2.969 |
-1.406 |
-1.694 |
8 |
S6 |
S |
S6 |
N |
Y |
N |
0 |
-0.542 |
-1.59 |
-4.161 |
9 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-1.096 |
-0.382 |
-2.975 |
10 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-2.411 |
-0.284 |
-2.314 |
11 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
-4.197 |
-1.31 |
-1.078 |
12 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
-4.881 |
-0.1 |
-1.073 |
13 |
O11 |
O |
O11 |
N |
N |
N |
0 |
-6.092 |
-0.01 |
-0.464 |
14 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-4.333 |
1.015 |
-1.693 |
15 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
-3.103 |
0.93 |
-2.307 |
16 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
1.211 |
0.135 |
-3.598 |
17 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
0.005 |
0.449 |
-2.826 |
18 |
C16 |
C |
C16 |
N |
N |
N |
0 |
-0.033 |
1.6 |
-1.923 |
19 |
O16 |
O |
O16 |
N |
N |
N |
0 |
-0.392 |
2.687 |
-2.338 |
20 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
0.362 |
1.442 |
-0.509 |
21 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
1.034 |
0.033 |
1.315 |
22 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
0.431 |
2.559 |
0.326 |
23 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
0.8 |
2.408 |
1.645 |
24 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
1.103 |
1.147 |
2.143 |
25 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
0.661 |
0.175 |
-0.002 |
26 |
O23 |
O |
O23 |
N |
N |
N |
0 |
1.466 |
1.002 |
3.443 |
27 |
C24 |
C |
C24 |
N |
N |
N |
0 |
1.828 |
-0.368 |
3.621 |
28 |
C25 |
C |
C25 |
N |
N |
N |
0 |
2.308 |
-0.587 |
5.057 |
29 |
N26 |
N |
N26 |
N |
N |
N |
0 |
1.23 |
-0.24 |
5.992 |
30 |
C27 |
C |
C27 |
N |
N |
N |
0 |
1.752 |
-0.471 |
7.343 |
31 |
C28 |
C |
C28 |
N |
N |
N |
0 |
0.677 |
-0.137 |
8.378 |
32 |
C29 |
C |
C29 |
N |
N |
N |
0 |
-0.53 |
-1.055 |
8.165 |
33 |
C30 |
C |
C30 |
N |
N |
N |
0 |
-1.012 |
-0.915 |
6.718 |
34 |
C31 |
C |
C31 |
N |
N |
N |
0 |
0.151 |
-1.209 |
5.769 |
35 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.573 |
1.698 |
-2.987 |
36 |
H2 |
H |
H2 |
N |
N |
N |
0 |
4.411 |
0.942 |
-4.393 |
37 |
HO3 |
H |
HO3 |
N |
N |
N |
0 |
4.292 |
-0.677 |
-6.843 |
38 |
H4 |
H |
H4 |
N |
N |
N |
0 |
2.035 |
-2.291 |
-5.851 |
39 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-2.437 |
-2.346 |
-1.697 |
40 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-4.628 |
-2.176 |
-0.598 |
41 |
HO1 |
H |
HO1 |
N |
N |
N |
0 |
-5.922 |
0.163 |
0.471 |
42 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-4.869 |
1.953 |
-1.687 |
43 |
H18 |
H |
H18 |
N |
N |
N |
0 |
0.197 |
3.54 |
-0.06 |
44 |
H19 |
H |
H19 |
N |
N |
N |
0 |
0.854 |
3.271 |
2.292 |
45 |
H21 |
H |
H21 |
N |
N |
N |
0 |
1.27 |
-0.945 |
1.706 |
46 |
H22 |
H |
H22 |
N |
N |
N |
0 |
0.608 |
-0.69 |
-0.646 |
47 |
H241 |
H |
1H24 |
N |
N |
N |
0 |
0.962 |
-1.0 |
3.427 |
48 |
H242 |
H |
2H24 |
N |
N |
N |
0 |
2.629 |
-0.625 |
2.927 |
49 |
H251 |
H |
1H25 |
N |
N |
N |
0 |
2.584 |
-1.633 |
5.192 |
50 |
H252 |
H |
2H25 |
N |
N |
N |
0 |
3.175 |
0.045 |
5.251 |
51 |
H271 |
H |
1H27 |
N |
N |
N |
0 |
2.042 |
-1.517 |
7.445 |
52 |
H272 |
H |
2H27 |
N |
N |
N |
0 |
2.624 |
0.162 |
7.507 |
53 |
H281 |
H |
1H28 |
N |
N |
N |
0 |
1.077 |
-0.287 |
9.381 |
54 |
H282 |
H |
2H28 |
N |
N |
N |
0 |
0.369 |
0.902 |
8.26 |
55 |
H291 |
H |
1H29 |
N |
N |
N |
0 |
-0.239 |
-2.089 |
8.355 |
56 |
H292 |
H |
2H29 |
N |
N |
N |
0 |
-1.331 |
-0.769 |
8.846 |
57 |
H301 |
H |
1H30 |
N |
N |
N |
0 |
-1.82 |
-1.623 |
6.533 |
58 |
H302 |
H |
2H30 |
N |
N |
N |
0 |
-1.371 |
0.099 |
6.55 |
59 |
H311 |
H |
1H31 |
N |
N |
N |
0 |
-0.194 |
-1.136 |
4.738 |
60 |
H312 |
H |
2H31 |
N |
N |
N |
0 |
0.525 |
-2.216 |
5.955 |
61 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-2.676 |
1.799 |
-2.784 |
RAL : Chemical Bonds
Total Number of Bonds: 65
RAL : Used in PDB Entries
Total Number of PDB Entries: 10
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