| PDB CCD ID: | Y6R |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C25 H24 F3 N5 O3 |
| InChI: | InChI=1S/C25H24F3N5O3/c26-25(27,28)36-20-5-1-16(2-6-20)3-8-23(34)32-11-9-18-14-33(15-19(18)10-12-32)24(35)17-4-7-21-22(13-17)30-31-29-21/h1-8,13,18-19H,9-12,14-15H2,(H,29,30,31) |
| InChIKey: | OTLINPKWWCLGCU-UHFFFAOYSA-N |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 12.01 | FC(F)(F)Oc1ccc(cc1)/C=C/C(=O)N1CCC2CN(CC2CC1)C(=O)c1cc2nn[NH]c2cc1 | | CACTVS 3.385 | FC(F)(F)Oc1ccc(C=CC(=O)N2CC[CH]3CN(C[CH]3CC2)C(=O)c4ccc5[nH]nnc5c4)cc1 | | OpenEye OEToolkits 2.0.7 | c1cc(ccc1C=CC(=O)N2CCC3CN(CC3CC2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F | | CACTVS 3.385 | FC(F)(F)Oc1ccc(/C=C/C(=O)N2CC[C@H]3CN(C[C@H]3CC2)C(=O)c4ccc5[nH]nnc5c4)cc1 | | OpenEye OEToolkits 2.0.7 | c1cc(ccc1/C=C/C(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F |
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| Name: | (2E)-1-[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one |
