A1H3O
Summary
| Name: | (2~{R},4~{S})-4-(2-methanimidamidoethylsulfanyl)-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid |
| Synonyms: | d1_2S_imipenem |
| Formula: | C12 H19 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 301.362 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{S})-4-(2-methanimidamidoethylsulfanyl)-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H19N3O4S/c1-7(17)8(5-16)9-4-10(11(15-9)12(18)19)20-3-2-14-6-13/h5-10,17H,2-4H2,1H3,(H2,13,14)(H,18,19)/t7-,8-,9-,10+/m1/s1 |
| InChIKey | InChI | 1.06 | NIJGFQHESQFJAG-KYXWUPHJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@@H](C=O)[C@H]1C[C@H](SCCNC=N)C(=N1)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](C=O)[CH]1C[CH](SCCNC=N)C(=N1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C/NCCS[C@H]1C[C@@H](N=C1C(=O)O)[C@H](C=O)[C@@H](C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C=O)C1CC(C(=N1)C(=O)O)SCCNC=N)O |
