CHEBI:149928 - Sodium;(2S)-2-[[(2S)-2-[(4-benzyl-1-methylsulfonylpiperidin-4-yl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Sodium;(2S)-2-[[(2S)-2-[(4-benzyl-1-methylsulfonylpiperidin-4-yl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
ChEBI ID CHEBI:149928
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C27H41N4O10S2.Na
Net Charge 0
Average Mass 668.750
Monoisotopic Mass 668.21618
InChI InChI=1S/C27H42N4O10S2.Na/c1-18(2)15-21(24(33)29-22(25(34)43(38,39)40)16-20-9-12-28-23(20)32)30-26(35)41-27(17-19-7-5-4-6-8-19)10-13-31(14-11-27)42(3,36)37;/h4-8,18,20-22,25,34H,9-17H2,1-3H3,(H,28,32)(H,29,33)(H,30,35)(H,38,39,40);/q;+1/p-1/t20-,21-,22-,25?;/m0./s1
InChIKey PVFOFJYHUDKJAA-FLABFKKQSA-M
SMILES [Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2(CCN(CC2)S(C)(=O)=O)CC=3C=CC=CC3)=O)O)[O-]
Roles Classification
Biological Role(s): anticoronaviral agent
Any antiviral agent which inhibits the activity of coronaviruses.
(via Sodium;(2S)-2-[[(2S)-2-[(4-benzyl-1-methylsulfonylpiperidin-4-yl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Sodium;(2S)-2-[[(2S)-2-[(4-benzyl-1-methylsulfonylpiperidin-4-yl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (CHEBI:149928) has role anticoronaviral agent (CHEBI:149553)
Sodium;(2S)-2-[[(2S)-2-[(4-benzyl-1-methylsulfonylpiperidin-4-yl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (CHEBI:149928) is a leucine derivative (CHEBI:47003)
General Comment
2020-05-22 anti-coronaviral activity data of this compound obtained from ChEMBL