| PDB CCD ID: | I02 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C28 H30 F N5 O4 S |
| InChI: | InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1 |
| InChIKey: | QEJSJQVKMSAHHX-KWMCUTETSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.341 | C[C@@H](NC(=O)c1cc(cc(c1)c2oc(nn2)[C@](C)(N)Cc3ccccc3)N(C)[S](C)(=O)=O)c4ccc(F)cc4 | | OpenEye OEToolkits 1.5.0 | CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)c3nnc(o3)C(C)(Cc4ccccc4)N | | ACDLabs 10.04 | Fc1ccc(cc1)C(NC(=O)c4cc(c2nnc(o2)C(N)(C)Cc3ccccc3)cc(N(C)S(=O)(=O)C)c4)C | | OpenEye OEToolkits 1.5.0 | C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)c3nnc(o3)[C@@](C)(Cc4ccccc4)N | | CACTVS 3.341 | C[CH](NC(=O)c1cc(cc(c1)c2oc(nn2)[C](C)(N)Cc3ccccc3)N(C)[S](C)(=O)=O)c4ccc(F)cc4 |
|
| Name: | 3-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE |
| ChEMBL: | CHEMBL219601 |
| ZINC: | ZINC000010339564 |
