YAE
Summary
| Name: | (E)-S-ethyl-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-homocysteine |
| Formula: | C14 H21 N2 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 392.365 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (E)-S-ethyl-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-homocysteine |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-4-ethylsulfanyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Oc1c(/C=N/C(CCSCC)C(=O)O)c(cnc1C)COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C14H21N2O7PS/c1-3-25-5-4-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6-7,12,17H,3-5,8H2,1-2H3,(H,18,19)(H2,20,21,22) |
| InChIKey | InChI | 1.06 | OMGMVELSRDRWBU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCSCC[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CCSCC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCSCC[C@@H](C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCSCCC(C(=O)O)N=Cc1c(cnc(c1O)C)COP(=O)(O)O |
