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SummaryGeometryRelated PDB entries

A1AU0

Summary
Name:(2R)-2-phenoxy-3-{[(1S,2S,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino}propanoic acid
Formula:C19 H23 N O4
Formal charge:0
Formula weight:329.39 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R)-2-phenoxy-3-{[(1S,2S,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino}propanoic acid
OpenEye OEToolkits2.0.7(2~{R})-2-phenoxy-3-[[(1~{R},2~{R},4~{S})-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]carbonylamino]propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(Oc1ccccc1)CNC(=O)C1CC2CCC1C12CC1
InChIInChI1.06InChI=1S/C19H23NO4/c21-17(14-10-12-6-7-15(14)19(12)8-9-19)20-11-16(18(22)23)24-13-4-2-1-3-5-13/h1-5,12,14-16H,6-11H2,(H,20,21)(H,22,23)/t12-,14?,15-,16+/m0/s1
InChIKeyInChI1.06MJMYSNTUGIKOIH-WWTUQBGBSA-N
SMILES_CANONICALCACTVS3.385OC(=O)[C@@H](CNC(=O)[C@@H]1C[C@@H]2CC[C@H]1C23CC3)Oc4ccccc4
SMILESCACTVS3.385OC(=O)[CH](CNC(=O)[CH]1C[CH]2CC[CH]1C23CC3)Oc4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)O[C@H](CNC(=O)[C@@H]2C[C@@H]3CC[C@H]2C34CC4)C(=O)O
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)OC(CNC(=O)C2CC3CCC2C34CC4)C(=O)O

226262

PDB entries from 2024-10-16

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