|
SA1 : Summary
Code
|
SA1
|
One-letter code
|
X
|
Molecule name
|
(3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CARBALDEHYDE
|
Synonyms
|
Salinosporamide A, bound form
|
Systematic names
|
|
Formula
|
C15 H21 N O4
|
Formal charge
|
0
|
Molecular weight
|
279.332 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C1NC(C=O)(C2(OCCC12)C)C(O)C3C=CCCC3 |
SMILES
|
CACTVS |
3.341 |
C[C]12OCC[CH]1C(=O)N[C]2(C=O)[CH](O)[CH]3CCCC=C3 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC12C(CCO1)C(=O)NC2(C=O)C(C3CCCC=C3)O |
Canonical SMILES
|
CACTVS |
3.341 |
C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)[C@H]3CCCC=C3 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[C@@]12[C@@H](CCO1)C(=O)N[C@]2(C=O)[C@H]([C@H]3CCCC=C3)O |
|
IUPAC InChI | InChI=1S/C15H21NO4/c1-14-11(7-8-20-14)13(19)16-15(14,9-17)12(18)10-5-3-2-4-6-10/h3,5,9-12,18H,2,4,6-8H2,1H3,(H,16,19)/t10-,11+,12+,14+,15-/m1/s1 |
IUPAC InChI key | YVABESCRHMBHJD-FUQNVFFISA-N |
|
wwPDB Information |
Atom count
|
41 (20 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2005-12-29
|
Last modified at
|
2023-05-22
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|