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642

Summary
Name:(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid
Formula:C29 H24 N2 O4
Formal charge:0
Formula weight:464.512 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid
OpenEye OEToolkits1.5.0(1S,3R,6S)-4-oxo-6-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-azaspiro[2.4]heptane-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C5NC(c4ccc(OCc2c3ccccc3nc(c1ccccc1)c2)cc4)CC56C(C(=O)O)C6
SMILES_CANONICALCACTVS3.341OC(=O)[C@H]1C[C@@]12C[C@H](NC2=O)c3ccc(OCc4cc(nc5ccccc45)c6ccccc6)cc3
SMILESCACTVS3.341OC(=O)[CH]1C[C]12C[CH](NC2=O)c3ccc(OCc4cc(nc5ccccc45)c6ccccc6)cc3
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)c2cc(c3ccccc3n2)COc4ccc(cc4)[C@@H]5C[C@@]6(C[C@@H]6C(=O)O)C(=O)N5
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)c2cc(c3ccccc3n2)COc4ccc(cc4)C5CC6(CC6C(=O)O)C(=O)N5
InChIInChI1.03InChI=1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26+,29-/m1/s1
InChIKeyInChI1.03BFZXMIUWGSTUAL-ZSOKXDGFSA-N

223532

PDB entries from 2024-08-07

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