 |
LAN : Summary
Code 
|
LAN
|
One-letter code 
|
X
|
Molecule name 
|
LANOSTEROL
|
Systematic names 
|
|
Formula 
|
C30 H50 O
|
Formal charge 
|
0
|
Molecular weight 
|
426.717 Da
|
SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
OC4C(C3CCC1=C(CCC2(C(C(C)CC\C=C(/C)C)CCC12C)C)C3(C)CC4)(C)C |
SMILES
|
CACTVS |
3.341 |
C[CH](CCC=C(C)C)[CH]1CC[C]2(C)C3=C(CC[C]12C)[C]4(C)CC[CH](O)C(C)(C)[CH]4CC3 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C |
Canonical SMILES
|
CACTVS |
3.341 |
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC3 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C |
|
IUPAC InChI  | InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1 |
IUPAC InChI key  | CAHGCLMLTWQZNJ-BQNIITSRSA-N |
|
wwPDB Information |
Atom count 
|
81 (31 without Hydrogen)
|
Polymer type 
|
Bound ligand
|
Type description 
|
NON-POLYMER
|
Type code 
|
HETAIN
|
Is modified 
|
No
|
Standard parent 
|
Not Assigned
|
Defined at 
|
2004-08-18
|
Last modified at 
|
2011-06-04
|
Status 
|
Released
|
Obsoleted 
|
Not Assigned
|
|
|
LAN : Atoms of Molecule
Total Number of Atoms: 81
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-0.816 |
-0.425 |
-1.172 |
2 |
C5 |
C |
C5 |
N |
N |
N |
0 |
-2.069 |
0.088 |
-1.829 |
3 |
C4 |
C |
C4 |
N |
N |
N |
0 |
-1.796 |
0.867 |
-3.114 |
4 |
C3 |
C |
C3 |
R |
N |
N |
0 |
-0.689 |
0.131 |
-3.867 |
5 |
C25 |
C |
C25 |
N |
N |
N |
0 |
-0.595 |
0.522 |
-5.325 |
6 |
C26 |
C |
C26 |
N |
N |
N |
0 |
-0.573 |
2.036 |
-5.531 |
7 |
C27 |
C |
C27 |
N |
N |
N |
0 |
-1.844 |
-0.024 |
-6.057 |
8 |
C28 |
C |
C28 |
S |
N |
N |
0 |
0.621 |
-0.113 |
-6.002 |
9 |
O29 |
O |
O29 |
N |
N |
N |
0 |
0.789 |
0.467 |
-7.301 |
10 |
C30 |
C |
C30 |
N |
N |
N |
0 |
1.897 |
0.086 |
-5.195 |
11 |
C31 |
C |
C31 |
N |
N |
N |
0 |
1.73 |
-0.491 |
-3.789 |
12 |
C1 |
C |
C1 |
S |
N |
N |
0 |
0.594 |
0.234 |
-3.073 |
13 |
C2 |
C |
C2 |
N |
N |
N |
0 |
1.014 |
1.685 |
-2.836 |
14 |
C24 |
C |
C24 |
N |
N |
N |
0 |
0.381 |
-0.391 |
-1.7 |
15 |
C23 |
C |
C23 |
N |
N |
N |
0 |
1.625 |
-0.927 |
-1.04 |
16 |
C22 |
C |
C22 |
N |
N |
N |
0 |
1.471 |
-1.373 |
0.41 |
17 |
C10 |
C |
C10 |
R |
N |
N |
0 |
0.288 |
-0.665 |
1.025 |
18 |
C11 |
C |
C11 |
N |
N |
N |
0 |
0.526 |
0.851 |
1.037 |
19 |
C7 |
C |
C7 |
S |
N |
N |
0 |
-0.963 |
-1.026 |
0.194 |
20 |
C8 |
C |
C8 |
N |
N |
N |
0 |
-1.137 |
-2.542 |
0.071 |
21 |
C9 |
C |
C9 |
N |
N |
N |
0 |
-2.093 |
-0.468 |
1.066 |
22 |
C21 |
C |
C21 |
N |
N |
N |
0 |
-1.639 |
-0.829 |
2.508 |
23 |
C12 |
C |
C12 |
R |
N |
N |
0 |
-0.116 |
-1.104 |
2.435 |
24 |
C13 |
C |
C13 |
R |
N |
N |
0 |
0.623 |
-0.257 |
3.474 |
25 |
C20 |
C |
C20 |
N |
N |
N |
0 |
2.116 |
-0.588 |
3.432 |
26 |
C14 |
C |
C14 |
N |
N |
N |
0 |
0.072 |
-0.562 |
4.868 |
27 |
C15 |
C |
C15 |
N |
N |
N |
0 |
0.811 |
0.284 |
5.906 |
28 |
C16 |
C |
C16 |
N |
N |
N |
0 |
0.267 |
-0.016 |
7.279 |
29 |
C17 |
C |
C17 |
N |
N |
N |
0 |
-0.117 |
0.962 |
8.059 |
30 |
C19 |
C |
C19 |
N |
N |
N |
0 |
-0.82 |
0.659 |
9.357 |
31 |
C18 |
C |
C18 |
N |
N |
N |
0 |
0.143 |
2.392 |
7.66 |
32 |
H5C1 |
H |
1H5C |
N |
N |
N |
0 |
-2.714 |
-0.758 |
-2.071 |
33 |
H5C2 |
H |
2H5C |
N |
N |
N |
0 |
-2.594 |
0.738 |
-1.128 |
34 |
H4C1 |
H |
1H4C |
N |
N |
N |
0 |
-1.518 |
1.889 |
-2.872 |
35 |
H4C2 |
H |
2H4C |
N |
N |
N |
0 |
-2.715 |
0.89 |
-3.707 |
36 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.98 |
-0.95 |
-3.855 |
37 |
H261 |
H |
1H26 |
N |
N |
N |
0 |
-0.778 |
2.263 |
-6.577 |
38 |
H262 |
H |
2H26 |
N |
N |
N |
0 |
-1.333 |
2.499 |
-4.902 |
39 |
H263 |
H |
3H26 |
N |
N |
N |
0 |
0.408 |
2.425 |
-5.261 |
40 |
H271 |
H |
1H27 |
N |
N |
N |
0 |
-1.797 |
0.251 |
-7.111 |
41 |
H272 |
H |
2H27 |
N |
N |
N |
0 |
-1.872 |
-1.109 |
-5.966 |
42 |
H273 |
H |
3H27 |
N |
N |
N |
0 |
-2.742 |
0.401 |
-5.61 |
43 |
H28 |
H |
H28 |
N |
N |
N |
0 |
0.435 |
-1.184 |
-6.125 |
44 |
H29 |
H |
H29 |
N |
N |
N |
0 |
1.534 |
0.012 |
-7.716 |
45 |
H301 |
H |
1H30 |
N |
N |
N |
0 |
2.163 |
1.138 |
-5.152 |
46 |
H302 |
H |
2H30 |
N |
N |
N |
0 |
2.714 |
-0.449 |
-5.694 |
47 |
H311 |
H |
1H31 |
N |
N |
N |
0 |
2.657 |
-0.363 |
-3.229 |
48 |
H312 |
H |
2H31 |
N |
N |
N |
0 |
1.494 |
-1.555 |
-3.857 |
49 |
H2C1 |
H |
1H2C |
N |
N |
N |
0 |
1.942 |
1.706 |
-2.264 |
50 |
H2C2 |
H |
2H2C |
N |
N |
N |
0 |
1.167 |
2.181 |
-3.795 |
51 |
H2C3 |
H |
3H2C |
N |
N |
N |
0 |
0.232 |
2.203 |
-2.28 |
52 |
H231 |
H |
1H23 |
N |
N |
N |
0 |
1.975 |
-1.788 |
-1.62 |
53 |
H232 |
H |
2H23 |
N |
N |
N |
0 |
2.406 |
-0.165 |
-1.085 |
54 |
H221 |
H |
1H22 |
N |
N |
N |
0 |
1.382 |
-2.455 |
0.474 |
55 |
H222 |
H |
2H22 |
N |
N |
N |
0 |
2.384 |
-1.089 |
0.96 |
56 |
H111 |
H |
1H11 |
N |
N |
N |
0 |
1.425 |
1.073 |
1.611 |
57 |
H112 |
H |
2H11 |
N |
N |
N |
0 |
0.65 |
1.208 |
0.014 |
58 |
H113 |
H |
3H11 |
N |
N |
N |
0 |
-0.328 |
1.349 |
1.494 |
59 |
H8C1 |
H |
1H8C |
N |
N |
N |
0 |
-2.089 |
-2.76 |
-0.412 |
60 |
H8C2 |
H |
2H8C |
N |
N |
N |
0 |
-0.324 |
-2.954 |
-0.525 |
61 |
H8C3 |
H |
3H8C |
N |
N |
N |
0 |
-1.123 |
-2.991 |
1.064 |
62 |
H9C1 |
H |
1H9C |
N |
N |
N |
0 |
-3.035 |
-0.971 |
0.828 |
63 |
H9C2 |
H |
2H9C |
N |
N |
N |
0 |
-2.199 |
0.605 |
0.939 |
64 |
H211 |
H |
1H21 |
N |
N |
N |
0 |
-2.168 |
-1.714 |
2.861 |
65 |
H212 |
H |
2H21 |
N |
N |
N |
0 |
-1.836 |
0.009 |
3.178 |
66 |
H12 |
H |
H12 |
N |
N |
N |
0 |
0.096 |
-2.158 |
2.588 |
67 |
H13 |
H |
H13 |
N |
N |
N |
0 |
0.479 |
0.799 |
3.249 |
68 |
H201 |
H |
1H20 |
N |
N |
N |
0 |
2.258 |
-1.652 |
3.622 |
69 |
H202 |
H |
2H20 |
N |
N |
N |
0 |
2.517 |
-0.338 |
2.45 |
70 |
H203 |
H |
3H20 |
N |
N |
N |
0 |
2.638 |
-0.011 |
4.196 |
71 |
H141 |
H |
1H14 |
N |
N |
N |
0 |
-0.991 |
-0.326 |
4.897 |
72 |
H142 |
H |
2H14 |
N |
N |
N |
0 |
0.215 |
-1.619 |
5.092 |
73 |
H151 |
H |
1H15 |
N |
N |
N |
0 |
1.875 |
0.048 |
5.876 |
74 |
H152 |
H |
2H15 |
N |
N |
N |
0 |
0.667 |
1.341 |
5.681 |
75 |
H16 |
H |
H16 |
N |
N |
N |
0 |
0.195 |
-1.038 |
7.619 |
76 |
H191 |
H |
1H19 |
N |
N |
N |
0 |
-1.061 |
1.592 |
9.866 |
77 |
H192 |
H |
2H19 |
N |
N |
N |
0 |
-1.739 |
0.109 |
9.153 |
78 |
H193 |
H |
3H19 |
N |
N |
N |
0 |
-0.169 |
0.057 |
9.991 |
79 |
H181 |
H |
1H18 |
N |
N |
N |
0 |
0.565 |
2.417 |
6.655 |
80 |
H182 |
H |
2H18 |
N |
N |
N |
0 |
-0.792 |
2.95 |
7.676 |
81 |
H183 |
H |
3H18 |
N |
N |
N |
0 |
0.847 |
2.842 |
8.361 |
LAN : Chemical Bonds
Total Number of Bonds: 84
LAN : Used in PDB Entries
Total Number of PDB Entries: 4
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
LAN |
1w6k  |
Bound ligand
|
1 |
1 |
LAN |
4lxj  |
Bound ligand
|
1 |
1 |
LAN |
6uez  |
Bound ligand
|
2 |
1 |
LAN |
7snm  |
Bound ligand
|
4 |
1 |
|