JOI
Summary
| Name: | (2R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid |
| Synonyms: | hydrolysed panipenem |
| Formula: | C15 H23 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 357.425 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S})-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C15H23N3O5S/c1-7(19)12(14(20)21)10-5-11(13(17-10)15(22)23)24-9-3-4-18(6-9)8(2)16/h7,9-12,16,19H,3-6H2,1-2H3,(H,20,21)(H,22,23)/b16-8+/t7-,9+,10-,11+,12-/m1/s1 |
| InChIKey | InChI | 1.06 | ZWNVBHGNWGLVDB-DXBWQDCPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H]([C@H]1C[C@H](S[C@H]2CCN(C2)C(C)=N)C(=N1)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH]([CH]1C[CH](S[CH]2CCN(C2)C(C)=N)C(=N1)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\C)/N1CC[C@@H](C1)S[C@H]2C[C@@H](N=C2C(=O)O)[C@@H]([C@@H](C)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C1CC(C(=N1)C(=O)O)SC2CCN(C2)C(=N)C)C(=O)O)O |
