7XF
Summary
Name: | (2~{S})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-sulfanyl-butanoic acid |
Formula: | C12 H19 N2 O7 P S |
Formal charge: | 0 |
Formula weight: | 366.327 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-sulfanyl-butanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C12H19N2O7PS/c1-7-11(15)9(5-14-10(2-3-23)12(16)17)8(4-13-7)6-21-22(18,19)20/h4,10,14-15,23H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)/t10-/m0/s1 |
InChIKey | InChI | 1.03 | PXCMMZUTCUCUSM-JTQLQIEISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCS)C(O)=O)c1O |
SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCS)C(O)=O)c1O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCS)C(=O)O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCS)C(=O)O)O |