C1T
Summary
| Name: | S-[(1S,6R)-3,6-dihydroxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl]-L-cysteine |
| Formula: | C10 H13 N O6 S |
| Formal charge: | 0 |
| Formula weight: | 275.278 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | (2R)-2-azanyl-3-[(1S,6R)-3,6-dihydroxy-4-methyl-2,5-dioxo-cyclohex-3-en-1-yl]sulfanyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | CC1=C(O)C(=O)[C@@H](SC[C@H](N)C(O)=O)[C@H](O)C1=O |
| SMILES | CACTVS | 3.352 | CC1=C(O)C(=O)[CH](SC[CH](N)C(O)=O)[CH](O)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1=C(C(=O)[C@H]([C@@H](C1=O)O)SC[C@@H](C(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1=C(C(=O)C(C(C1=O)O)SCC(C(=O)O)N)O |
| InChI | InChI | 1.03 | InChI=1S/C10H13NO6S/c1-3-5(12)7(14)9(8(15)6(3)13)18-2-4(11)10(16)17/h4,7,9,13-14H,2,11H2,1H3,(H,16,17)/t4-,7+,9-/m0/s1 |
| InChIKey | InChI | 1.03 | GKLNNAGGKLMDFA-QTLDAMRXSA-N |
