A1IZG
Summary
| Name: | (2S)-2-azanyl-6-[[(3R,4R)-1-[(2R)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]-2-oxidanylidene-4-sulfanyl-azetidin-3-yl]amino]-6-oxidanylidene-hexanoic acid |
| Synonyms: | 2-amino-6-{[1-(1-carboxy-2-methylpropyl)-2-oxo-4-sulfanylazetidin-3-yl]amino}-6-oxohexanoic acid |
| Formula: | C14 H23 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 361.414 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-6-[[(3~{R},4~{R})-1-[(2~{R})-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]-2-oxidanylidene-4-sulfanyl-azetidin-3-yl]amino]-6-oxidanylidene-hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H23N3O6S/c1-6(2)10(14(22)23)17-11(19)9(12(17)24)16-8(18)5-3-4-7(15)13(20)21/h6-7,9-10,12,24H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9+,10+,12+/m0/s1 |
| InChIKey | InChI | 1.06 | ZULQNEUCXVFHPS-CKIYVRPFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(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 | CC(C)[CH](N1[CH](S)[CH](NC(=O)CCC[CH](N)C(O)=O)C1=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(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 | 2.0.7 | CC(C)C(C(=O)O)N1C(C(C1=O)NC(=O)CCCC(C(=O)O)N)S |
