|
D66 : Summary
Code
|
D66
|
One-letter code
|
X
|
Molecule name
|
N-[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]-L-leucine
|
Systematic names
|
|
Formula
|
C17 H26 N2 O5
|
Formal charge
|
0
|
Molecular weight
|
338.399 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(O)C(NC(=O)C(O)C(N)Cc1ccc(OC)cc1)CC(C)C |
SMILES
|
CACTVS |
3.370 |
COc1ccc(C[CH](N)[CH](O)C(=O)N[CH](CC(C)C)C(O)=O)cc1 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccc(cc1)OC)N)O |
Canonical SMILES
|
CACTVS |
3.370 |
COc1ccc(C[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(O)=O)cc1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccc(cc1)OC)N)O |
|
IUPAC InChI | InChI=1S/C17H26N2O5/c1-10(2)8-14(17(22)23)19-16(21)15(20)13(18)9-11-4-6-12(24-3)7-5-11/h4-7,10,13-15,20H,8-9,18H2,1-3H3,(H,19,21)(H,22,23)/t13-,14+,15+/m1/s1 |
IUPAC InChI key | CIXFVWODUHVKQG-ILXRZTDVSA-N |
|
wwPDB Information |
Atom count
|
50 (24 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2011-01-11
|
Last modified at
|
2021-03-01
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|