Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CNc2ccccc2O |
InChI | InChI | 1.03 | InChI=1S/C17H22N3O8P/c1-10-16(22)12(11(6-18-10)9-28-29(25,26)27)7-19-14(17(23)24)8-20-13-4-2-3-5-15(13)21/h2-6,14,19-22H,7-9H2,1H3,(H,23,24)(H2,25,26,27)/t14-/m1/s1 |
InChIKey | InChI | 1.03 | SQQFVNZWYFZVSY-CQSZACIVSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CNc2ccccc2O)C(O)=O)c1O |
SMILES | CACTVS | 3.370 | Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CNc2ccccc2O)C(O)=O)c1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CNc2ccccc2O)C(=O)O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CNc2ccccc2O)C(=O)O)O |