|
9U6 : Summary
Code
|
9U6
|
One-letter code
|
X
|
Molecule name
|
3-[(2-{[(benzyloxy)carbonyl]amino}ethyl)selanyl]-L-alanine
|
Systematic names
|
|
Formula
|
C13 H18 N2 O4 Se
|
Formal charge
|
0
|
Molecular weight
|
345.253 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c1(COC(=O)NCC[Se]CC(C(O)=O)N)ccccc1 |
SMILES
|
CACTVS |
3.385 |
N[CH](C[Se]CCNC(=O)OCc1ccccc1)C(O)=O |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)COC(=O)NCC[Se]CC(C(=O)O)N |
Canonical SMILES
|
CACTVS |
3.385 |
N[C@@H](C[Se]CCNC(=O)OCc1ccccc1)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)COC(=O)NCC[Se]C[C@@H](C(=O)O)N |
|
IUPAC InChI | InChI=1S/C13H18N2O4Se/c14-11(12(16)17)9-20-7-6-15-13(18)19-8-10-4-2-1-3-5-10/h1-5,11H,6-9,14H2,(H,15,18)(H,16,17)/t11-/m0/s1 |
IUPAC InChI key | JNNNCAOHWXXURB-NSHDSACASA-N |
|
wwPDB Information |
Atom count
|
38 (20 without Hydrogen)
|
Polymer type
|
Amino Acid
|
Type description
|
peptide linking
|
Type code
|
ATOMP
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2018-08-01
|
Last modified at
|
2019-04-12
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|