Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(=O)(O)C(CCNC(c2cc(c1ncccc1)nc(c2)c3ccccn3)=O)N |
InChI | InChI | 1.03 | InChI=1S/C20H19N5O3/c21-14(20(27)28)7-10-24-19(26)13-11-17(15-5-1-3-8-22-15)25-18(12-13)16-6-2-4-9-23-16/h1-6,8-9,11-12,14H,7,10,21H2,(H,24,26)(H,27,28)/t14-/m0/s1 |
InChIKey | InChI | 1.03 | ZWXHAHZUODFFJB-AWEZNQCLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCNC(=O)c1cc(nc(c1)c2ccccn2)c3ccccn3)C(O)=O |
SMILES | CACTVS | 3.385 | N[CH](CCNC(=O)c1cc(nc(c1)c2ccccn2)c3ccccn3)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccnc(c1)c2cc(cc(n2)c3ccccn3)C(=O)NCC[C@@H](C(=O)O)N |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccnc(c1)c2cc(cc(n2)c3ccccn3)C(=O)NCCC(C(=O)O)N |