WCD
Summary
| Name: | (2R,3R,5R)-3-{[2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| Synonyms: | (2R)-pantetheinylated carbapenam |
| Formula: | C18 H29 N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 431.504 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3R,5R)-3-{[2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},5~{R})-3-[2-[3-[[(2~{R})-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxidanylidene-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(O)C(C)(C)C(O)C(NCCC(NCCSC1C(N2C(CC2C1)=O)C(O)=O)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C18H29N3O7S/c1-18(2,9-22)15(25)16(26)20-4-3-12(23)19-5-6-29-11-7-10-8-13(24)21(10)14(11)17(27)28/h10-11,14-15,22,25H,3-9H2,1-2H3,(H,19,23)(H,20,26)(H,27,28)/t10-,11+,14-,15-/m0/s1 |
| InChIKey | InChI | 1.03 | XJMYKDFZQNYDFC-JLUCKKNBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@H]1C[C@H]2CC(=O)N2[C@@H]1C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCS[CH]1C[CH]2CC(=O)N2[CH]1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS[C@@H]1C[C@H]2CC(=O)N2[C@@H]1C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(CO)C(C(=O)NCCC(=O)NCCSC1CC2CC(=O)N2C1C(=O)O)O |
