2LM
Summary
| Name: | (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-4-(methylsulfanyl)butanoic acid |
| Formula: | C13 H19 N2 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 378.338 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-4-(methylsulfanyl)butanoic acid |
| OpenEye OEToolkits | 1.7.0 | (2E)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]-4-methylsulfanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)CCSC |
| SMILES_CANONICAL | CACTVS | 3.370 | CSCCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | CSCCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\CCSC)/C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CCSC)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5,16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/b15-11+ |
| InChIKey | InChI | 1.03 | RNHGWTJOZCEIDD-RVDMUPIBSA-N |
