 |
3HL : Summary
Code 
|
3HL
|
One-letter code 
|
X
|
Molecule name 
|
(3S)-3-HYDROXYBUTANOIC ACID
|
Systematic names 
|
|
Formula 
|
C4 H8 O3
|
Formal charge 
|
0
|
Molecular weight 
|
104.105 Da
|
SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(O)CC(O)C |
SMILES
|
CACTVS |
3.341 |
C[CH](O)CC(O)=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(CC(=O)O)O |
Canonical SMILES
|
CACTVS |
3.341 |
C[C@H](O)CC(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[C@@H](CC(=O)O)O |
|
IUPAC InChI  | InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 |
IUPAC InChI key  | WHBMMWSBFZVSSR-VKHMYHEASA-N |
|
wwPDB Information |
Atom count 
|
15 (7 without Hydrogen)
|
Polymer type 
|
Bound ligand
|
Type description 
|
NON-POLYMER
|
Type code 
|
HETAIN
|
Is modified 
|
No
|
Standard parent 
|
Not Assigned
|
Defined at 
|
2007-02-15
|
Last modified at 
|
2011-06-04
|
Status 
|
Released
|
Obsoleted 
|
Not Assigned
|
|