|
M9B : Summary
Code
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M9B
|
One-letter code
|
X
|
Molecule name
|
1-alpha-hydroxy-vitamin D3
|
Systematic names
|
|
Formula
|
C27 H44 O2
|
Formal charge
|
0
|
Molecular weight
|
400.637 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
CC(C)CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C |
Canonical SMILES
|
CACTVS |
3.385 |
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C |
|
IUPAC InChI | InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1 |
IUPAC InChI key | OFHCOWSQAMBJIW-AVJTYSNKSA-N |
|
wwPDB Information |
Atom count
|
73 (29 without Hydrogen)
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Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2019-10-08
|
Last modified at
|
2020-10-09
|
Status
|
Released
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Obsoleted
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Not Assigned
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|
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M9B : Atoms of Molecule
Total Number of Atoms: 73
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C1 |
N |
N |
N |
0 |
5.799 |
0.111 |
-0.482 |
2 |
C14 |
C |
C2 |
S |
N |
N |
0 |
-0.043 |
1.808 |
1.174 |
3 |
C5 |
C |
C3 |
N |
N |
N |
0 |
4.446 |
0.045 |
0.198 |
4 |
C6 |
C |
C4 |
N |
N |
N |
0 |
4.195 |
-1.12 |
1.07 |
5 |
C11 |
C |
C5 |
N |
N |
N |
0 |
0.384 |
3.247 |
-1.365 |
6 |
C7 |
C |
C6 |
N |
N |
N |
0 |
3.516 |
1.005 |
0.015 |
7 |
C8 |
C |
C7 |
N |
N |
N |
0 |
2.22 |
0.907 |
0.69 |
8 |
C9 |
C |
C8 |
N |
N |
N |
0 |
1.301 |
1.855 |
0.51 |
9 |
C10 |
C |
C9 |
N |
N |
N |
0 |
1.54 |
3.063 |
-0.384 |
10 |
C12 |
C |
C10 |
N |
N |
N |
0 |
-0.972 |
3.178 |
-0.665 |
11 |
C13 |
C |
C11 |
R |
N |
N |
0 |
-1.081 |
1.834 |
0.016 |
12 |
C3 |
C |
C12 |
R |
N |
N |
0 |
6.102 |
-1.263 |
-1.089 |
13 |
O |
O |
O1 |
N |
N |
N |
0 |
7.397 |
-1.241 |
-1.692 |
14 |
C1 |
C |
C13 |
S |
N |
N |
0 |
4.643 |
-2.472 |
0.55 |
15 |
C15 |
C |
C14 |
N |
N |
N |
0 |
-0.41 |
0.507 |
1.892 |
16 |
C16 |
C |
C15 |
N |
N |
N |
0 |
-1.964 |
0.552 |
1.91 |
17 |
C17 |
C |
C16 |
R |
N |
N |
0 |
-2.389 |
1.477 |
0.704 |
18 |
C18 |
C |
C17 |
N |
N |
N |
0 |
-0.733 |
0.73 |
-0.985 |
19 |
C19 |
C |
C18 |
N |
N |
N |
0 |
3.604 |
-0.99 |
2.258 |
20 |
C2 |
C |
C19 |
N |
N |
N |
0 |
6.068 |
-2.331 |
0.005 |
21 |
C20 |
C |
C20 |
R |
N |
N |
0 |
-3.308 |
0.724 |
-0.261 |
22 |
C21 |
C |
C21 |
N |
N |
N |
0 |
-3.726 |
1.656 |
-1.4 |
23 |
C22 |
C |
C22 |
N |
N |
N |
0 |
-4.553 |
0.246 |
0.489 |
24 |
C23 |
C |
C23 |
N |
N |
N |
0 |
-5.412 |
-0.612 |
-0.442 |
25 |
C24 |
C |
C24 |
N |
N |
N |
0 |
-6.657 |
-1.089 |
0.308 |
26 |
C25 |
C |
C25 |
N |
N |
N |
0 |
-7.516 |
-1.948 |
-0.623 |
27 |
C26 |
C |
C26 |
N |
N |
N |
0 |
-6.752 |
-3.221 |
-0.992 |
28 |
C27 |
C |
C27 |
N |
N |
N |
0 |
-8.819 |
-2.322 |
0.085 |
29 |
O1 |
O |
O2 |
N |
N |
N |
0 |
3.767 |
-2.899 |
-0.495 |
30 |
H1 |
H |
H1 |
N |
N |
N |
0 |
5.778 |
0.864 |
-1.27 |
31 |
H2 |
H |
H2 |
N |
N |
N |
0 |
6.566 |
0.367 |
0.249 |
32 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.176 |
2.664 |
1.835 |
33 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.481 |
4.215 |
-1.857 |
34 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.435 |
2.461 |
-2.118 |
35 |
H6 |
H |
H6 |
N |
N |
N |
0 |
3.727 |
1.847 |
-0.628 |
36 |
H7 |
H |
H7 |
N |
N |
N |
0 |
2.009 |
0.065 |
1.334 |
37 |
H8 |
H |
H8 |
N |
N |
N |
0 |
2.465 |
2.918 |
-0.943 |
38 |
H9 |
H |
H9 |
N |
N |
N |
0 |
1.632 |
3.956 |
0.235 |
39 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-1.043 |
3.968 |
0.083 |
40 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-1.772 |
3.289 |
-1.397 |
41 |
H12 |
H |
H12 |
N |
N |
N |
0 |
5.353 |
-1.498 |
-1.846 |
42 |
H13 |
H |
H13 |
N |
N |
N |
0 |
7.49 |
-0.59 |
-2.401 |
43 |
H14 |
H |
H14 |
N |
N |
N |
0 |
4.63 |
-3.2 |
1.36 |
44 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-0.055 |
-0.36 |
1.334 |
45 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-0.012 |
0.505 |
2.906 |
46 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-2.369 |
-0.451 |
1.771 |
47 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-2.316 |
0.97 |
2.853 |
48 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-2.882 |
2.377 |
1.072 |
49 |
H20 |
H |
H20 |
N |
N |
N |
0 |
0.317 |
0.812 |
-1.266 |
50 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-0.912 |
-0.243 |
-0.529 |
51 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-1.356 |
0.836 |
-1.873 |
52 |
H23 |
H |
H23 |
N |
N |
N |
0 |
3.296 |
-0.014 |
2.603 |
53 |
H24 |
H |
H24 |
N |
N |
N |
0 |
3.434 |
-1.86 |
2.875 |
54 |
H25 |
H |
H25 |
N |
N |
N |
0 |
6.393 |
-3.285 |
-0.41 |
55 |
H26 |
H |
H26 |
N |
N |
N |
0 |
6.739 |
-2.042 |
0.814 |
56 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-2.779 |
-0.136 |
-0.671 |
57 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-2.846 |
1.944 |
-1.975 |
58 |
H29 |
H |
H29 |
N |
N |
N |
0 |
-4.433 |
1.142 |
-2.05 |
59 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-4.196 |
2.548 |
-0.986 |
60 |
H31 |
H |
H31 |
N |
N |
N |
0 |
-4.252 |
-0.345 |
1.354 |
61 |
H32 |
H |
H32 |
N |
N |
N |
0 |
-5.13 |
1.109 |
0.823 |
62 |
H33 |
H |
H33 |
N |
N |
N |
0 |
-5.713 |
-0.02 |
-1.306 |
63 |
H34 |
H |
H34 |
N |
N |
N |
0 |
-4.835 |
-1.474 |
-0.775 |
64 |
H35 |
H |
H35 |
N |
N |
N |
0 |
-6.356 |
-1.681 |
1.173 |
65 |
H36 |
H |
H36 |
N |
N |
N |
0 |
-7.234 |
-0.227 |
0.642 |
66 |
H37 |
H |
H37 |
N |
N |
N |
0 |
-7.743 |
-1.385 |
-1.529 |
67 |
H38 |
H |
H38 |
N |
N |
N |
0 |
-5.823 |
-2.954 |
-1.497 |
68 |
H39 |
H |
H39 |
N |
N |
N |
0 |
-6.524 |
-3.783 |
-0.086 |
69 |
H40 |
H |
H40 |
N |
N |
N |
0 |
-7.363 |
-3.832 |
-1.656 |
70 |
H41 |
H |
H41 |
N |
N |
N |
0 |
-9.363 |
-1.415 |
0.348 |
71 |
H42 |
H |
H42 |
N |
N |
N |
0 |
-9.431 |
-2.933 |
-0.578 |
72 |
H43 |
H |
H43 |
N |
N |
N |
0 |
-8.592 |
-2.884 |
0.991 |
73 |
H44 |
H |
H44 |
N |
N |
N |
0 |
2.845 |
-2.993 |
-0.222 |
M9B : Chemical Bonds
Total Number of Bonds: 75
M9B : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
M9B |
6t0h |
Bound ligand
|
1 |
1 |
|