 |
PLO : Summary
Code 
|
PLO
|
One-letter code 
|
X
|
Molecule name 
|
(3BETA)-3-HYDROXYPREGN-5-EN-20-ONE
|
Synonyms 
|
PREGNENOLONE
|
Systematic names 
|
|
Formula 
|
C21 H32 O2
|
Formal charge 
|
0
|
Molecular weight 
|
316.478 Da
|
SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(C)C2C1(CCC3C(C1CC2)CC=C4C3(CCC(O)C4)C)C |
SMILES
|
CACTVS |
3.341 |
CC(=O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C |
Canonical SMILES
|
CACTVS |
3.341 |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
|
IUPAC InChI  | InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 |
IUPAC InChI key  | ORNBQBCIOKFOEO-QGVNFLHTSA-N |
|
wwPDB Information |
Atom count 
|
55 (23 without Hydrogen)
|
Polymer type 
|
Bound ligand
|
Type description 
|
NON-POLYMER
|
Type code 
|
HETAIN
|
Is modified 
|
No
|
Standard parent 
|
Not Assigned
|
Defined at 
|
2003-07-31
|
Last modified at 
|
2021-03-01
|
Status 
|
Released
|
Obsoleted 
|
Not Assigned
|
|