|
DQ4 : Summary
Code
|
DQ4
|
One-letter code
|
X
|
Molecule name
|
5-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione
|
Systematic names
|
|
Formula
|
C13 H11 N3 O4
|
Formal charge
|
0
|
Molecular weight
|
273.244 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C1NC(=O)CCC1N1C(=O)c2ccc(N)cc2C1=O |
SMILES
|
CACTVS |
3.385 |
Nc1ccc2C(=O)N([CH]3CCC(=O)NC3=O)C(=O)c2c1 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc2c(cc1N)C(=O)N(C2=O)C3CCC(=O)NC3=O |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1ccc2C(=O)N([C@@H]3CCC(=O)NC3=O)C(=O)c2c1 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc2c(cc1N)C(=O)N(C2=O)[C@@H]3CCC(=O)NC3=O |
|
IUPAC InChI | InChI=1S/C13H11N3O4/c14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h1-2,5,9H,3-4,14H2,(H,15,17,18)/t9-/m1/s1 |
IUPAC InChI key | IICWMVJMJVXCLY-SECBINFHSA-N |
|
wwPDB Information |
Atom count
|
31 (20 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2021-11-30
|
Last modified at
|
2023-01-20
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|