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SummaryGeometryRelated PDB entries

E3A

Summary
Name:1-({(1R,5S,6r)-6-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl}oxy)pyrrolidine-2,5-dione
Formula:C19 H17 F N4 O4
Formal charge:0
Formula weight:384.361 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-({(1R,5S,6r)-6-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl}oxy)pyrrolidine-2,5-dione
OpenEye OEToolkits2.0.6[2,5-bis(oxidanylidene)pyrrolidin-1-yl] (1~{S},5~{R})-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N4(CC3C(c1nn(cc1)c2ccc(cc2)F)C3C4)C(ON5C(CCC5=O)=O)=O
InChIInChI1.03InChI=1S/C19H17FN4O4/c20-11-1-3-12(4-2-11)23-8-7-15(21-23)18-13-9-22(10-14(13)18)19(27)28-24-16(25)5-6-17(24)26/h1-4,7-8,13-14,18H,5-6,9-10H2/t13-,14+,18+
InChIKeyInChI1.03FNIBKVOGYHDUDM-UOIKSKOESA-N
SMILES_CANONICALCACTVS3.385Fc1ccc(cc1)n2ccc(n2)C3[C@H]4CN(C[C@@H]34)C(=O)ON5C(=O)CCC5=O
SMILESCACTVS3.385Fc1ccc(cc1)n2ccc(n2)C3[CH]4CN(C[CH]34)C(=O)ON5C(=O)CCC5=O
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1n2ccc(n2)C3[C@H]4[C@@H]3CN(C4)C(=O)ON5C(=O)CCC5=O)F
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1n2ccc(n2)C3C4C3CN(C4)C(=O)ON5C(=O)CCC5=O)F

220760

PDB entries from 2024-06-05

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