|
A1AN5 : Summary
Code
|
A1AN5
|
One-letter code
|
X
|
Molecule name
|
7-{(1S)-1-[(6,7-dihydro[1,4]dioxino[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
|
Systematic names
|
|
Formula
|
C19 H23 N3 O4 S
|
Formal charge
|
0
|
Molecular weight
|
389.469 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
CC(C)C(Nc1ncnc2OCCOc21)c1ccc2CCCS(=O)(=O)c2c1 |
SMILES
|
CACTVS |
3.385 |
CC(C)[CH](Nc1ncnc2OCCOc12)c3ccc4CCC[S](=O)(=O)c4c3 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(ncn3)OCCO4 |
Canonical SMILES
|
CACTVS |
3.385 |
CC(C)[C@H](Nc1ncnc2OCCOc12)c3ccc4CCC[S](=O)(=O)c4c3 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(ncn3)OCCO4 |
|
IUPAC InChI | InChI=1S/C19H23N3O4S/c1-12(2)16(22-18-17-19(21-11-20-18)26-8-7-25-17)14-6-5-13-4-3-9-27(23,24)15(13)10-14/h5-6,10-12,16H,3-4,7-9H2,1-2H3,(H,20,21,22)/t16-/m0/s1 |
IUPAC InChI key | PIXRXRGTMYVVJI-INIZCTEOSA-N |
|
wwPDB Information |
Atom count
|
50 (27 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2024-04-18
|
Last modified at
|
2024-05-10
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|