Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C2C=C(O)/C(=N/CCc1ccc(O)cc1)C=C2CC(C(=O)O)N |
SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CC1=CC(=NCCc2ccc(O)cc2)C(=CC1=O)O)C(O)=O |
SMILES | CACTVS | 3.341 | N[CH](CC1=CC(=NCCc2ccc(O)cc2)C(=CC1=O)O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CC/N=C/2\C=C(C(=O)C=C2O)C[C@@H](C(=O)O)N)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CCN=C2C=C(C(=O)C=C2O)CC(C(=O)O)N)O |
InChI | InChI | 1.03 | InChI=1S/C17H18N2O5/c18-13(17(23)24)7-11-8-14(16(22)9-15(11)21)19-6-5-10-1-3-12(20)4-2-10/h1-4,8-9,13,20,22H,5-7,18H2,(H,23,24)/b19-14+/t13-/m0/s1 |
InChIKey | InChI | 1.03 | IBNHJDACIBZXSZ-AZDDOORDSA-N |