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R18 : Summary
Code
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R18
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One-letter code
|
X
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Molecule name
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(17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE
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Systematic names
|
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Formula
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C19 H24 O2
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Formal charge
|
0
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Molecular weight
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284.393 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C4C=C3C(=C2C=CC1(C(CCC1(O)C)C2CC3)C)CC4 |
SMILES
|
CACTVS |
3.341 |
C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3C=C[C]12C |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)C)O |
Canonical SMILES
|
CACTVS |
3.341 |
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C)O |
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IUPAC InChI | InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1 |
IUPAC InChI key | CCCIJQPRIXGQOE-XWSJACJDSA-N |
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wwPDB Information |
Atom count
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45 (21 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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2000-06-15
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Last modified at
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2020-06-17
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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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R18 : Atoms of Molecule
Total Number of Atoms: 45
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
N |
N |
0 |
1.635 |
0.194 |
-2.586 |
2 |
C2 |
C |
C2 |
N |
N |
N |
0 |
1.544 |
-0.566 |
-3.904 |
3 |
C3 |
C |
C3 |
N |
N |
N |
0 |
0.3 |
-0.151 |
-4.647 |
4 |
C4 |
C |
C4 |
N |
N |
N |
0 |
-0.887 |
0.071 |
-3.945 |
5 |
C8 |
C |
C8 |
S |
N |
N |
0 |
-0.974 |
0.221 |
0.277 |
6 |
C5 |
C |
C5 |
N |
N |
N |
0 |
-0.893 |
0.154 |
-2.583 |
7 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-2.217 |
0.246 |
-1.866 |
8 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-2.091 |
-0.456 |
-0.509 |
9 |
C9 |
C |
C9 |
N |
N |
N |
0 |
0.321 |
0.145 |
-0.501 |
10 |
C10 |
C |
C10 |
N |
N |
N |
0 |
0.31 |
0.169 |
-1.863 |
11 |
C11 |
C |
C11 |
N |
N |
N |
0 |
1.563 |
-0.003 |
0.172 |
12 |
C12 |
C |
C12 |
N |
N |
N |
0 |
1.667 |
0.063 |
1.511 |
13 |
C13 |
C |
C13 |
S |
N |
N |
0 |
0.427 |
0.305 |
2.301 |
14 |
C14 |
C |
C14 |
S |
N |
N |
0 |
-0.732 |
-0.468 |
1.605 |
15 |
C15 |
C |
C15 |
N |
N |
N |
0 |
-1.85 |
-0.337 |
2.645 |
16 |
C16 |
C |
C16 |
N |
N |
N |
0 |
-1.105 |
-0.573 |
3.988 |
17 |
C17 |
C |
C17 |
S |
N |
N |
0 |
0.378 |
-0.21 |
3.733 |
18 |
C18 |
C |
C18 |
N |
N |
N |
0 |
0.084 |
1.796 |
2.273 |
19 |
C27 |
C |
C27 |
N |
N |
N |
0 |
1.26 |
-1.452 |
3.879 |
20 |
O83 |
O |
O83 |
N |
N |
N |
0 |
0.33 |
-0.01 |
-5.854 |
21 |
O97 |
O |
O97 |
N |
N |
N |
0 |
0.803 |
0.807 |
4.641 |
22 |
H12A |
H |
2H1 |
N |
N |
N |
0 |
2.396 |
-0.267 |
-1.956 |
23 |
H11A |
H |
1H1 |
N |
N |
N |
0 |
1.916 |
1.228 |
-2.786 |
24 |
H22 |
H |
2H2 |
N |
N |
N |
0 |
1.506 |
-1.636 |
-3.703 |
25 |
H21 |
H |
1H2 |
N |
N |
N |
0 |
2.42 |
-0.343 |
-4.513 |
26 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-1.814 |
0.179 |
-4.488 |
27 |
H62 |
H |
2H6 |
N |
N |
N |
0 |
-2.99 |
-0.241 |
-2.46 |
28 |
H61 |
H |
1H6 |
N |
N |
N |
0 |
-2.478 |
1.293 |
-1.712 |
29 |
H72 |
H |
2H7 |
N |
N |
N |
0 |
-1.848 |
-1.508 |
-0.66 |
30 |
H71 |
H |
1H7 |
N |
N |
N |
0 |
-3.03 |
-0.371 |
0.038 |
31 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-1.233 |
1.265 |
0.451 |
32 |
H11 |
H |
H11 |
N |
N |
N |
0 |
2.455 |
-0.175 |
-0.411 |
33 |
H12 |
H |
H12 |
N |
N |
N |
0 |
2.619 |
-0.067 |
2.003 |
34 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-0.466 |
-1.514 |
1.454 |
35 |
H152 |
H |
2H15 |
N |
N |
N |
0 |
-2.614 |
-1.099 |
2.488 |
36 |
H151 |
H |
1H15 |
N |
N |
N |
0 |
-2.288 |
0.66 |
2.617 |
37 |
H162 |
H |
2H16 |
N |
N |
N |
0 |
-1.19 |
-1.618 |
4.284 |
38 |
H161 |
H |
1H16 |
N |
N |
N |
0 |
-1.52 |
0.07 |
4.764 |
39 |
H183 |
H |
3H18 |
N |
N |
N |
0 |
0.047 |
2.142 |
1.24 |
40 |
H182 |
H |
2H18 |
N |
N |
N |
0 |
-0.885 |
1.954 |
2.744 |
41 |
H97 |
H |
H97 |
N |
N |
N |
0 |
0.733 |
0.435 |
5.531 |
42 |
H181 |
H |
1H18 |
N |
N |
N |
0 |
0.847 |
2.354 |
2.817 |
43 |
H273 |
H |
3H27 |
N |
N |
N |
0 |
1.197 |
-1.824 |
4.902 |
44 |
H272 |
H |
2H27 |
N |
N |
N |
0 |
0.918 |
-2.224 |
3.19 |
45 |
H271 |
H |
1H27 |
N |
N |
N |
0 |
2.294 |
-1.193 |
3.65 |
R18 : Chemical Bonds
Total Number of Bonds: 48
R18 : Used in PDB Entries
Total Number of PDB Entries: 5
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