Structure Database (LMSD)
Common Name
EI-1625-2
Systematic Name
(2E)-N-[(1S,5R,6R)-5-hydroxy-5-{(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)amino]-7-oxohepta-1,3,5-trien-1-yl}-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4-methyloct-2-enamide
Synonyms
3D model of EI-1625-2
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
LEERCZRUWSNMMK-GIWWSJOHSA-N
InChi (Click to copy)
InChI=1S/C27H32N2O7/c1-3-4-9-17(2)11-14-22(33)28-18-16-27(35,26-25(36-26)24(18)34)15-8-6-5-7-10-21(32)29-23-19(30)12-13-20(23)31/h5-8,10-11,14-17,25-26,30,35H,3-4,9,12-13H2,1-2H3,(H,28,33)(H,29,32)/b6-5+,10-7+,14-11+,15-8+/t17?,25-,26-,27-/m1/s1
SMILES (Click to copy)
[C@@]1(O)(/C=C/C=C/C=C/C(=O)NC2C(=O)CCC=2O)C=C(NC(=O)/C=C/C(C)CCCC)C([C@@]2([H])O[C@@]12[H])=O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Streptomyces sp.
(#1931)
Actinomycetia
(#1760)
EI-1511-3, -5 and EI-1625-2, novel interleukin-1 beta converting enzyme inhibitors produced by Streptomyces sp. E-1511 and E-1625. II. Structure determination.,
J Antibiot (Tokyo), 1996
J Antibiot (Tokyo), 1996
Pubmed ID:
8982334
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
3
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
495.71
Topological Polar Surface Area
145.33
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
9
logP
3.23
Molar Refractivity
133.67
Admin
Created at
-
Updated at
13th Jun 2021