MXF
Summary
| Name: | (2S,3R)-4-(2-aminoethylcarbamoyloxy)-2-[(2-methanoylindolizin-3-yl)amino]-3-methyl-3-sulfino-butanoic acid |
| Synonyms: | penam sulfone SA3-53, open form |
| Formula: | C17 H22 N4 O7 S |
| Formal charge: | 0 |
| Formula weight: | 426.444 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-4-{[(2-aminoethyl)carbamoyl]oxy}-N-(2-formylindolizin-3-yl)-3-sulfino-D-valine |
| OpenEye OEToolkits | 1.7.6 | (2S,3R)-4-(2-azanylethylcarbamoyloxy)-2-[(2-methanoylindolizin-3-yl)amino]-3-methyl-3-[(R)-oxidanylsulfinyl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(Nc2c(cc1ccccn12)C=O)C(S(=O)O)(C)COC(=O)NCCN |
| InChI | InChI | 1.03 | InChI=1S/C17H22N4O7S/c1-17(29(26)27,10-28-16(25)19-6-5-18)13(15(23)24)20-14-11(9-22)8-12-4-2-3-7-21(12)14/h2-4,7-9,13,20H,5-6,10,18H2,1H3,(H,19,25)(H,23,24)(H,26,27)/t13-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | UGXGYKKZKHIUJW-GUYCJALGSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@](COC(=O)NCCN)([C@@H](Nc1n2ccccc2cc1C=O)C(O)=O)[S](O)=O |
| SMILES | CACTVS | 3.370 | C[C](COC(=O)NCCN)([CH](Nc1n2ccccc2cc1C=O)C(O)=O)[S](O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@](COC(=O)NCCN)([C@H](C(=O)O)Nc1c(cc2n1cccc2)C=O)[S@](=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(COC(=O)NCCN)(C(C(=O)O)Nc1c(cc2n1cccc2)C=O)S(=O)O |
