CKT
Summary
| Name: | Cys-ketimine |
| Synonyms: | (2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-sulfanylpropanoic acid |
| Formula: | C11 H15 N2 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 350.285 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-sulfanylpropanoic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{Z})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]-3-sulfanyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1c(c(c(cn1)COP(O)(=O)O)C\N=C(\C(O)=O)CS)O |
| InChI | InChI | 1.03 | InChI=1S/C11H15N2O7PS/c1-6-10(14)8(3-13-9(5-22)11(15)16)7(2-12-6)4-20-21(17,18)19/h2,14,22H,3-5H2,1H3,(H,15,16)(H2,17,18,19)/b13-9+ |
| InChIKey | InChI | 1.03 | KPYIACOPTFGBII-UKTHLTGXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN=C(CS)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN=C(CS)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\CS)/C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CS)C(=O)O)O |
