| PDB CCD ID: | Y1F |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C30 H36 N6 O4 |
| InChI: | InChI=1S/C30H36N6O4/c37-29(21-3-4-25-27(13-21)33-34-32-25)36-16-22-5-9-35(10-6-23(22)17-36)30(38)24-14-26(20-1-2-20)31-28(15-24)40-18-19-7-11-39-12-8-19/h3-4,13-15,19-20,22-23H,1-2,5-12,16-18H2,(H,32,33,34) |
| InChIKey: | OTCUUGJFNKLLBB-UHFFFAOYSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | c1cc2c(cc1C(=O)N3CC4CCN(CCC4C3)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7)nn[nH]2 | | OpenEye OEToolkits 2.0.7 | c1cc2c(cc1C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7)nn[nH]2 | | CACTVS 3.385 | O=C(N1CC[C@H]2CN(C[C@H]2CC1)C(=O)c3ccc4[nH]nnc4c3)c5cc(OCC6CCOCC6)nc(c5)C7CC7 | | CACTVS 3.385 | O=C(N1CC[CH]2CN(C[CH]2CC1)C(=O)c3ccc4[nH]nnc4c3)c5cc(OCC6CCOCC6)nc(c5)C7CC7 | | ACDLabs 12.01 | O=C(c1ccc2[NH]nnc2c1)N1CC2CCN(CCC2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1 |
|
| Name: | [(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridin-4-yl}methanone |
