4J6
Summary
| Name: | (4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid |
| Synonyms: | Doripenem(open form, pyrroline tautomer form 1, SP2 connection to Thio) |
| Formula: | C15 H26 N4 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 422.52 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2S,3R)-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(O)C(C=O)C2NC(C(O)=O)=C(SC1CNC(CNS(N)(=O)=O)C1)C2C |
| InChI | InChI | 1.03 | InChI=1S/C15H26N4O6S2/c1-7-12(11(6-20)8(2)21)19-13(15(22)23)14(7)26-10-3-9(17-5-10)4-18-27(16,24)25/h6-12,17-19,21H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | QJKQOMNNBOTMCR-PQTSNVLCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2CN[C@H](CN[S](N)(=O)=O)C2)[C@@H]1C)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](CN[S](N)(=O)=O)C2)[CH]1C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)CNS(=O)(=O)N)C(=O)O)[C@H](C=O)[C@@H](C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(NC(=C1SC2CC(NC2)CNS(=O)(=O)N)C(=O)O)C(C=O)C(C)O |
