|
0QI : Summary
Code
|
0QI
|
One-letter code
|
X
|
Molecule name
|
O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-L-tyrosine
|
Systematic names
|
|
Formula
|
C17 H25 N O4 S
|
Formal charge
|
0
|
Molecular weight
|
339.45 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(O)C(NC(=O)C(CC(C)C)CS)Cc1ccc(OC)cc1 |
SMILES
|
CACTVS |
3.370 |
COc1ccc(C[CH](NC(=O)[CH](CS)CC(C)C)C(O)=O)cc1 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
CC(C)CC(CS)C(=O)NC(Cc1ccc(cc1)OC)C(=O)O |
Canonical SMILES
|
CACTVS |
3.370 |
COc1ccc(C[C@H](NC(=O)[C@@H](CS)CC(C)C)C(O)=O)cc1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
CC(C)C[C@H](CS)C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)O |
|
IUPAC InChI | InChI=1S/C17H25NO4S/c1-11(2)8-13(10-23)16(19)18-15(17(20)21)9-12-4-6-14(22-3)7-5-12/h4-7,11,13,15,23H,8-10H2,1-3H3,(H,18,19)(H,20,21)/t13-,15+/m1/s1 |
IUPAC InChI key | PRPWYZNFKBFGFI-HIFRSBDPSA-N |
|
wwPDB Information |
Atom count
|
48 (23 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
peptide-like
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2008-11-10
|
Last modified at
|
2011-07-13
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|