CHEBI:149925 - Sodium;(2S)-2-[[(2S)-2-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

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ChEBI Name Sodium;(2S)-2-[[(2S)-2-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
ChEBI ID CHEBI:149925
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C31H47N4O10S.Na
Net Charge 0
Average Mass 690.780
Monoisotopic Mass 690.29106
InChI InChI=1S/C31H48N4O10S.Na/c1-20(2)17-23(26(37)33-24(27(38)46(41,42)43)18-22-11-14-32-25(22)36)34-28(39)44-31(19-21-9-7-6-8-10-21)12-15-35(16-13-31)29(40)45-30(3,4)5;/h6-10,20,22-24,27,38H,11-19H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)(H,41,42,43);/q;+1/p-1/t22-,23-,24-,27?;/m0./s1
InChIKey GODLXHBNULFSDU-WYYMQYPJSA-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)C(=O)OC(C)(C)C)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-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate )
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ChEBI Ontology
Outgoing Sodium;(2S)-2-[[(2S)-2-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (CHEBI:149925) has role anticoronaviral agent (CHEBI:149553)
Sodium;(2S)-2-[[(2S)-2-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (CHEBI:149925) is a leucine derivative (CHEBI:47003)
General Comment
2020-05-22 anti-coronaviral activity data of this compound obtained from ChEMBL