8YF
Summary
| Name: | (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole -5-carboxylic acid |
| Synonyms: | Imipenem, hydrolyzed form |
| Formula: | C12 H19 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 317.361 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H19N3O5S/c1-6(16)9(11(17)18)7-4-8(10(15-7)12(19)20)21-3-2-14-5-13/h5-7,9,15-16H,2-4H2,1H3,(H2,13,14)(H,17,18)(H,19,20)/t6-,7-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | KSLAOLVLEKIZMQ-ZXFLCMHBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H]([C@H]1CC(=C(N1)C(O)=O)SCCNC=N)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH]([CH]1CC(=C(N1)C(O)=O)SCCNC=N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C/NCCSC1=C(N[C@H](C1)[C@@H]([C@@H](C)O)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(C1CC(=C(N1)C(=O)O)SCCNC=N)C(=O)O)O |
