| PDB CCD ID: | YG6 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C31 H39 N5 O3 |
| InChI: | InChI=1S/C31H39N5O3/c1-19(2)24-13-20-7-10-31(3,4)25(20)15-28(24)39-18-29(37)35-11-8-22-16-36(17-23(22)9-12-35)30(38)21-5-6-26-27(14-21)33-34-32-26/h5-6,13-15,19,22-23H,7-12,16-18H2,1-4H3,(H,32,33,34) |
| InChIKey: | WMVVKEXZZKHQCI-UHFFFAOYSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | CC(C)c1cc2CCC(C)(C)c2cc1OCC(=O)N3CC[C@H]4CN(C[C@H]4CC3)C(=O)c5ccc6[nH]nnc6c5 | | ACDLabs 12.01 | CC(C)c1cc2CCC(C)(C)c2cc1OCC(=O)N1CCC2CN(CC2CC1)C(=O)c1cc2nn[NH]c2cc1 | | OpenEye OEToolkits 2.0.7 | CC(C)c1cc2c(cc1OCC(=O)N3CCC4CN(CC4CC3)C(=O)c5ccc6c(c5)nn[nH]6)C(CC2)(C)C | | OpenEye OEToolkits 2.0.7 | CC(C)c1cc2c(cc1OCC(=O)N3CC[C@@H]4CN(C[C@@H]4CC3)C(=O)c5ccc6c(c5)nn[nH]6)C(CC2)(C)C | | CACTVS 3.385 | CC(C)c1cc2CCC(C)(C)c2cc1OCC(=O)N3CC[CH]4CN(C[CH]4CC3)C(=O)c5ccc6[nH]nnc6c5 |
|
| Name: | 1-[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-2-{[3,3-dimethyl-6-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]oxy}ethan-1-one |
