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SummaryGeometryRelated PDB entries

YG2

Summary
Name:[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl][4-(2,2,2-trifluoroethoxy)quinolin-2-yl]methanone
Formula:C25 H21 F3 N6 O3
Formal charge:0
Formula weight:510.468 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl][4-(2,2,2-trifluoroethoxy)quinolin-2-yl]methanone
OpenEye OEToolkits2.0.7[(3~{a}~{S},6~{a}~{S})-5-[4-[2,2,2-tris(fluoranyl)ethoxy]quinolin-2-yl]carbonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1~{H}-benzotriazol-5-yl)methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)COc1cc(nc2ccccc12)C(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
InChIInChI1.06InChI=1S/C25H21F3N6O3/c26-25(27,28)13-37-22-8-21(29-18-4-2-1-3-17(18)22)24(36)34-11-15-9-33(10-16(15)12-34)23(35)14-5-6-19-20(7-14)31-32-30-19/h1-8,15-16H,9-13H2,(H,30,31,32)
InChIKeyInChI1.06PNENDHTYPWTEAK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)COc1cc(nc2ccccc12)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6[nH]nnc6c5
SMILESCACTVS3.385FC(F)(F)COc1cc(nc2ccccc12)C(=O)N3C[CH]4CN(C[CH]4C3)C(=O)c5ccc6[nH]nnc6c5
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)c(cc(n2)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6c(c5)nn[nH]6)OCC(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)c(cc(n2)C(=O)N3CC4CN(CC4C3)C(=O)c5ccc6c(c5)nn[nH]6)OCC(F)(F)F

251801

PDB entries from 2026-04-08

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