IM2
Summary
| Name: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid |
| Synonyms: | IMIPENEM, open form N-FORMIMIDOYL-THIENAMYCINE, open form |
| Formula: | C12 H19 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 301.362 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5R)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2R)-4-(2-methanimidamidoethylsulfanyl)-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1=C(SCCNC=[N@H])CC(N1)C(C=O)C(O)C |
| InChI | InChI | 1.03 | InChI=1S/C12H19N3O4S/c1-7(17)8(5-16)9-4-10(11(15-9)12(18)19)20-3-2-14-6-13/h5-9,15,17H,2-4H2,1H3,(H2,13,14)(H,18,19)/t7-,8-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | UACUABDJLSUFFC-IWSPIJDZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)[C@@H](C=O)[C@H]1CC(=C(N1)C(O)=O)SCCNC=N |
| SMILES | CACTVS | 3.370 | C[CH](O)[CH](C=O)[CH]1CC(=C(N1)C(O)=O)SCCNC=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C/NCCSC1=C(N[C@H](C1)[C@H](C=O)[C@@H](C)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(C=O)C1CC(=C(N1)C(=O)O)SCCNC=N)O |
