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SummaryGeometryRelated PDB entries

Y1F

Summary
Name:[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridin-4-yl}methanone
Formula:C30 H36 N6 O4
Formal charge:0
Formula weight:544.645 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridin-4-yl}methanone
OpenEye OEToolkits2.0.7[(3~{a}~{S},8~{a}~{R})-6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridin-4-yl]carbonyl-1,3,3~{a},4,5,7,8,8~{a}-octahydropyrrolo[3,4-d]azepin-2-yl]-(1~{H}-benzotriazol-5-yl)methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c1ccc2[NH]nnc2c1)N1CC2CCN(CCC2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
InChIInChI1.06InChI=1S/C30H36N6O4/c37-29(21-3-4-25-27(13-21)33-34-32-25)36-16-22-5-9-35(10-6-23(22)17-36)30(38)24-14-26(20-1-2-20)31-28(15-24)40-18-19-7-11-39-12-8-19/h3-4,13-15,19-20,22-23H,1-2,5-12,16-18H2,(H,32,33,34)
InChIKeyInChI1.06OTCUUGJFNKLLBB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=C(N1CC[C@H]2CN(C[C@H]2CC1)C(=O)c3ccc4[nH]nnc4c3)c5cc(OCC6CCOCC6)nc(c5)C7CC7
SMILESCACTVS3.385O=C(N1CC[CH]2CN(C[CH]2CC1)C(=O)c3ccc4[nH]nnc4c3)c5cc(OCC6CCOCC6)nc(c5)C7CC7
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc2c(cc1C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7)nn[nH]2
SMILESOpenEye OEToolkits2.0.7c1cc2c(cc1C(=O)N3CC4CCN(CCC4C3)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7)nn[nH]2

250835

PDB entries from 2026-03-18

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