E0Y

(3S,5R)-5-[(2R,3R)-1,3-dihydroxybutan-2-yl]-3-({(3R)-1-[(1E)-ethanimidoyl]pyrrolidin-3-yl}sulfanyl)-L-proline

Created: 2017-11-22
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count6
Bond Count51
Aromatic Bond Count0
2D diagram of E0Y
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Chemical Component Summary

Name(3S,5R)-5-[(2R,3R)-1,3-dihydroxybutan-2-yl]-3-({(3R)-1-[(1E)-ethanimidoyl]pyrrolidin-3-yl}sulfanyl)-L-proline
Systematic Name (OpenEye OEToolkits)(5~{R})-5-[(2~{R},3~{R})-1,3-bis(oxidanyl)butan-2-yl]-3-[(3~{R})-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-pyrrolidine-2-carboxylic acid
FormulaC15 H27 N3 O4 S
Molecular Weight345.458
TypeL-PEPTIDE LINKING

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C1C(CC(N1)C(C(O)C)CO)SC2CN(CC2)/C(=N)C
SMILESCACTVS3.385C[CH](O)[CH](CO)[CH]1C[CH](S[CH]2CCN(C2)C(C)=N)[CH](N1)C(O)=O
SMILESOpenEye OEToolkits2.0.6CC(C(CO)C1CC(C(N1)C(=O)O)SC2CCN(C2)C(=N)C)O
Canonical SMILESCACTVS3.385 C[C@@H](O)[C@@H](CO)[C@H]1C[C@H](S[C@@H]2CCN(C2)C(C)=N)[C@H](N1)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 [H]/N=C(\C)/N1CC[C@H](C1)SC2C[C@@H](NC2C(=O)O)[C@H](CO)[C@@H](C)O
InChIInChI1.03 InChI=1S/C15H27N3O4S/c1-8(20)11(7-19)12-5-13(14(17-12)15(21)22)23-10-3-4-18(6-10)9(2)16/h8,10-14,16-17,19-20H,3-7H2,1-2H3,(H,21,22)/b16-9+/t8-,10-,11-,12-,13+,14+/m1/s1
InChIKeyInChI1.03 BSDSVSWWQWOWPI-SXFXLBHASA-N