|
COI : Summary
Code
|
COI
|
One-letter code
|
X
|
Molecule name
|
2-OXO-4-METHYLPENTANOIC ACID
|
Synonyms
|
alpha-ketoisocaproic acid
|
Systematic names
|
|
Formula
|
C6 H10 O3
|
Formal charge
|
0
|
Molecular weight
|
130.142 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(C(=O)O)CC(C)C |
SMILES
|
CACTVS |
3.370 |
CC(C)CC(=O)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)CC(=O)C(=O)O |
Canonical SMILES
|
CACTVS |
3.370 |
CC(C)CC(=O)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)CC(=O)C(=O)O |
|
IUPAC InChI | InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) |
IUPAC InChI key | BKAJNAXTPSGJCU-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
19 (9 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
1999-07-08
|
Last modified at
|
2023-11-03
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|