Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)C(N)CN1C(=O)N(C(=O)C(Br)=C1)Cc2c(scc2)C(=O)O |
SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CN1C=C(Br)C(=O)N(Cc2ccsc2C(O)=O)C1=O)C(O)=O |
SMILES | CACTVS | 3.341 | N[CH](CN1C=C(Br)C(=O)N(Cc2ccsc2C(O)=O)C1=O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1csc(c1CN2C(=O)C(=CN(C2=O)C[C@@H](C(=O)O)N)Br)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1csc(c1CN2C(=O)C(=CN(C2=O)CC(C(=O)O)N)Br)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C13H12BrN3O6S/c14-7-4-16(5-8(15)11(19)20)13(23)17(10(7)18)3-6-1-2-24-9(6)12(21)22/h1-2,4,8H,3,5,15H2,(H,19,20)(H,21,22)/t8-/m0/s1 |
InChIKey | InChI | 1.03 | KKTBJRLDYITGOV-QMMMGPOBSA-N |