0RV
Summary
| Name: | (2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-2H-pyrro le-5-carboxylic acid |
| Synonyms: | Meropenem, hydroxylated form |
| Formula: | C17 H25 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 399.462 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-2H-pyrrole-5-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2H-pyrrole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(C(O)C)C2N=C(C(SC1CC(C(=O)N(C)C)NC1)=C2C)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H25N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h8-12,18,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t8-,9+,10+,11-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | AGLQJULLKPLWOW-YBXAARCKSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)[C@H]([C@@H]1N=C(C(O)=O)C(=C1C)S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)C(O)=O |
| SMILES | CACTVS | 3.370 | C[CH](O)[CH]([CH]1N=C(C(O)=O)C(=C1C)S[CH]2CN[CH](C2)C(=O)N(C)C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=C(C(=N[C@H]1[C@@H]([C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)N(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=C(C(=NC1C(C(C)O)C(=O)O)C(=O)O)SC2CC(NC2)C(=O)N(C)C |
