Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C(N)CN1C(=O)N(C(=O)c2cscc12)Cc3c(scc3)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C15H13N3O6S2/c16-9(13(20)21)4-17-10-6-25-5-8(10)12(19)18(15(17)24)3-7-1-2-26-11(7)14(22)23/h1-2,5-6,9H,3-4,16H2,(H,20,21)(H,22,23)/t9-/m0/s1 |
InChIKey | InChI | 1.03 | LSNSPQPOGKSTHQ-VIFPVBQESA-N |
SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](CN1C(=O)N(Cc2ccsc2C(O)=O)C(=O)c3cscc13)C(O)=O |
SMILES | CACTVS | 3.370 | N[CH](CN1C(=O)N(Cc2ccsc2C(O)=O)C(=O)c3cscc13)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1csc(c1CN2C(=O)c3cscc3N(C2=O)C[C@@H](C(=O)O)N)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.2 | c1csc(c1CN2C(=O)c3cscc3N(C2=O)CC(C(=O)O)N)C(=O)O |