| PDB CCD ID: | XGO |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C28 H30 N6 O3 |
| InChI: | InChI=1S/C28H30N6O3/c35-27(17-5-7-23-25(9-17)31-32-30-23)33-10-19-20(11-33)22-13-34(12-21(19)22)28(36)24-8-6-18(16-3-4-16)26(29-24)37-14-15-1-2-15/h5-9,15-16,19-22H,1-4,10-14H2,(H,30,31,32) |
| InChIKey: | DBRWJWIKNXFOGS-UHFFFAOYSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | O=C(N1C[CH]2[CH](C1)[CH]3CN(C[CH]23)C(=O)c4ccc(C5CC5)c(OCC6CC6)n4)c7ccc8[nH]nnc8c7 | | CACTVS 3.385 | O=C(N1C[C@@H]2[C@H](C1)[C@H]3CN(C[C@@H]23)C(=O)c4ccc(C5CC5)c(OCC6CC6)n4)c7ccc8[nH]nnc8c7 | | OpenEye OEToolkits 2.0.7 | c1cc2c(cc1C(=O)N3CC4C(C3)C5C4CN(C5)C(=O)c6ccc(c(n6)OCC7CC7)C8CC8)nn[nH]2 | | ACDLabs 12.01 | O=C(c1ccc(C2CC2)c(OCC2CC2)n1)N1CC2C3CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1 | | OpenEye OEToolkits 2.0.7 | c1cc2c(cc1C(=O)N3C[C@@H]4[C@H](C3)[C@@H]5[C@H]4CN(C5)C(=O)c6ccc(c(n6)OCC7CC7)C8CC8)nn[nH]2 |
|
| Name: | [(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][5-cyclopropyl-6-(cyclopropylmethoxy)pyridin-2-yl]methanone |
