E0Y
Summary
| Name: | (3S,5R)-5-[(2R,3R)-1,3-dihydroxybutan-2-yl]-3-({(3R)-1-[(1E)-ethanimidoyl]pyrrolidin-3-yl}sulfanyl)-L-proline |
| Formula: | C15 H27 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 345.458 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,5R)-5-[(2R,3R)-1,3-dihydroxybutan-2-yl]-3-({(3R)-1-[(1E)-ethanimidoyl]pyrrolidin-3-yl}sulfanyl)-L-proline |
| OpenEye OEToolkits | 2.0.6 | (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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1C(CC(N1)C(C(O)C)CO)SC2CN(CC2)/C(=N)C |
| InChI | InChI | 1.03 | 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 |
| InChIKey | InChI | 1.03 | BSDSVSWWQWOWPI-SXFXLBHASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | 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 |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](CO)[CH]1C[CH](S[CH]2CCN(C2)C(C)=N)[CH](N1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C(\C)/N1CC[C@H](C1)SC2C[C@@H](NC2C(=O)O)[C@H](CO)[C@@H](C)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(CO)C1CC(C(N1)C(=O)O)SC2CCN(C2)C(=N)C)O |
