ACS
Summary
| Name: | 1-[(1S)-CARBOXY-2-(METHYLSULFINYL)ETHYL]-(3R)-[(5S)-5-AMINO-5-CARBOXYPENTANAMIDO]-(4R)-SULFANYLAZETIDIN-2-ONE |
| Formula: | C13 H21 N3 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 395.452 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N~6~-[(3R,4R)-1-{(1S)-1-carboxy-2-[(S)-methylsulfinyl]ethyl}-2-oxo-4-sulfanylazetidin-3-yl]-6-oxo-L-lysine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-amino-6-[[(3R,4R)-1-[(2S)-1-hydroxy-3-[(S)-methylsulfinyl]-1-oxo-propan-2-yl]-2-oxo-4-sulfanyl-azetidin-3-yl]amino]-6-oxo-hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(CC(C(=O)O)N1C(=O)C(NC(=O)CCCC(C(=O)O)N)C1S)C |
| InChI | InChI | 1.03 | InChI=1S/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/t6-,7+,9+,11+,25-/m0/s1 |
| InChIKey | InChI | 1.03 | UFLVUEXXBDLOEJ-QUNHDKFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S@](=O)C[C@@H](N1[C@H](S)[C@H](NC(=O)CCC[C@H](N)C(O)=O)C1=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[S](=O)C[CH](N1[CH](S)[CH](NC(=O)CCC[CH](N)C(O)=O)C1=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | C[S@](=O)C[C@H](C(=O)O)N1[C@@H]([C@@H](C1=O)NC(=O)CCC[C@@H](C(=O)O)N)S |
| SMILES | OpenEye OEToolkits | 1.7.5 | CS(=O)CC(C(=O)O)N1C(C(C1=O)NC(=O)CCCC(C(=O)O)N)S |
