| PDB CCD ID: | YQ9 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C26 H25 F3 N6 O3 |
| InChI: | InChI=1S/C26H25F3N6O3/c27-26(28,29)12-38-23-16(13-1-2-13)5-15(7-30-23)25(37)35-10-19-17-8-34(9-18(17)20(19)11-35)24(36)14-3-4-21-22(6-14)32-33-31-21/h3-7,13,17-20H,1-2,8-12H2,(H,31,32,33) |
| InChIKey: | ODUJWCLJMROQME-UHFFFAOYSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | c1cc2c(cc1C(=O)N3C[C@@H]4[C@H](C3)[C@@H]5[C@H]4CN(C5)C(=O)c6cc(c(nc6)OCC(F)(F)F)C7CC7)nn[nH]2 | | OpenEye OEToolkits 2.0.7 | c1cc2c(cc1C(=O)N3CC4C(C3)C5C4CN(C5)C(=O)c6cc(c(nc6)OCC(F)(F)F)C7CC7)nn[nH]2 | | CACTVS 3.385 | FC(F)(F)COc1ncc(cc1C2CC2)C(=O)N3C[CH]4[CH]5CN(C[CH]5[CH]4C3)C(=O)c6ccc7[nH]nnc7c6 | | CACTVS 3.385 | FC(F)(F)COc1ncc(cc1C2CC2)C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7[nH]nnc7c6 | | ACDLabs 12.01 | FC(F)(F)COc1ncc(cc1C1CC1)C(=O)N1CC2C3CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1 |
|
| Name: | [(3aR,3bS,6aR,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanone |
