IO0
Summary
| Name: | (2S)-2-azanyl-6-[[(2R)-1-[[(2R)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanylidene-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid |
| Synonyms: | ACdV thioaldehyde |
| 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-[[(2~{R})-1-[[(2~{R})-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanylidene-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h6-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1 |
| InChIKey | InChI | 1.06 | NKCVUNAEQXDNRK-ATZCPNFKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H](NC(=O)[C@@H](NC(=O)CCC[C@H](N)C(O)=O)C=S)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)[CH](NC(=O)CCC[CH](N)C(O)=O)C=S)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@H](C(=O)O)NC(=O)[C@H](C=S)NC(=O)CCC[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)O)NC(=O)C(C=S)NC(=O)CCCC(C(=O)O)N |
