|
PTD : Summary
Code
|
PTD
|
One-letter code
|
X
|
Molecule name
|
PENTANEDIAL
|
Systematic names
|
|
Formula
|
C5 H8 O2
|
Formal charge
|
0
|
Molecular weight
|
100.116 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=CCCCC=O |
SMILES
|
CACTVS |
3.341 |
O=CCCCC=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(CC=O)CC=O |
Canonical SMILES
|
CACTVS |
3.341 |
O=CCCCC=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(CC=O)CC=O |
|
IUPAC InChI | InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2 |
IUPAC InChI key | SXRSQZLOMIGNAQ-UHFFFAOYSA-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
|
2000-07-12
|
Last modified at
|
2011-06-04
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|