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SummaryGeometryRelated PDB entries

YPI

Summary
Name:[(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][1-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]methanone
Formula:C27 H23 F3 N6 O3
Formal charge:0
Formula weight:536.505 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][1-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]methanone
OpenEye OEToolkits2.0.71~{H}-benzotriazol-5-yl-[(1~{R},2~{S},6~{R},7~{S})-9-[1-[2,2,2-tris(fluoranyl)ethoxy]isoquinolin-3-yl]carbonyl-4,9-diazatricyclo[5.3.0.0^{2,6}]decan-4-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)COc1nc(cc2ccccc21)C(=O)N1CC2C3CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1
InChIInChI1.06InChI=1S/C27H23F3N6O3/c28-27(29,30)13-39-24-16-4-2-1-3-14(16)7-23(31-24)26(38)36-11-19-17-9-35(10-18(17)20(19)12-36)25(37)15-5-6-21-22(8-15)33-34-32-21/h1-8,17-20H,9-13H2,(H,32,33,34)
InChIKeyInChI1.06SVMYVCAWPRQJHP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)COc1nc(cc2ccccc12)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)COc1nc(cc2ccccc12)C(=O)N3C[CH]4[CH]5CN(C[CH]5[CH]4C3)C(=O)c6ccc7[nH]nnc7c6
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cc(nc2OCC(F)(F)F)C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7c(c6)nn[nH]7
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cc(nc2OCC(F)(F)F)C(=O)N3CC4C5CN(CC5C4C3)C(=O)c6ccc7c(c6)nn[nH]7

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PDB entries from 2026-03-18

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