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SummaryGeometryRelated PDB entries

YQ9

Summary
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
Formula:C26 H25 F3 N6 O3
Formal charge:0
Formula weight:526.51 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(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
OpenEye OEToolkits2.0.71~{H}-benzotriazol-5-yl-[(1~{R},2~{R},6~{S},7~{S})-9-[5-cyclopropyl-6-[2,2,2-tris(fluoranyl)ethoxy]pyridin-3-yl]carbonyl-4,9-diazatricyclo[5.3.0.0^{2,6}]decan-4-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)COc1ncc(cc1C1CC1)C(=O)N1CC2C3CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1
InChIInChI1.06InChI=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)
InChIKeyInChI1.06ODUJWCLJMROQME-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(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
SMILESCACTVS3.385FC(F)(F)COc1ncc(cc1C2CC2)C(=O)N3C[CH]4[CH]5CN(C[CH]5[CH]4C3)C(=O)c6ccc7[nH]nnc7c6
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc2c(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
SMILESOpenEye OEToolkits2.0.7c1cc2c(cc1C(=O)N3CC4C(C3)C5C4CN(C5)C(=O)c6cc(c(nc6)OCC(F)(F)F)C7CC7)nn[nH]2

250835

PDB entries from 2026-03-18

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