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1D9

Summary
Name:3-{(5S)-3-hydroxy-2-oxo-4-[3-(trifluoromethyl)benzoyl]-5-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid
Formula:C26 H15 F6 N O5
Formal charge:0
Formula weight:535.391 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-{(5S)-3-hydroxy-2-oxo-4-[3-(trifluoromethyl)benzoyl]-5-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid
OpenEye OEToolkits1.7.63-[(2S)-4-oxidanyl-5-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]carbonyl-2H-pyrrol-1-yl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1cccc(c1)C(=O)C3=C(O)C(=O)N(c2cccc(C(=O)O)c2)C3c4cccc(c4)C(F)(F)F
InChIInChI1.03InChI=1S/C26H15F6NO5/c27-25(28,29)16-7-1-4-13(10-16)20-19(21(34)14-5-2-8-17(11-14)26(30,31)32)22(35)23(36)33(20)18-9-3-6-15(12-18)24(37)38/h1-12,20,35H,(H,37,38)/t20-/m0/s1
InChIKeyInChI1.03MUBQJGQKNOXGPU-FQEVSTJZSA-N
SMILES_CANONICALCACTVS3.370OC(=O)c1cccc(c1)N2[C@@H](c3cccc(c3)C(F)(F)F)C(=C(O)C2=O)C(=O)c4cccc(c4)C(F)(F)F
SMILESCACTVS3.370OC(=O)c1cccc(c1)N2[CH](c3cccc(c3)C(F)(F)F)C(=C(O)C2=O)C(=O)c4cccc(c4)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(cc(c1)C(F)(F)F)[C@H]2C(=C(C(=O)N2c3cccc(c3)C(=O)O)O)C(=O)c4cccc(c4)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)C(F)(F)F)C2C(=C(C(=O)N2c3cccc(c3)C(=O)O)O)C(=O)c4cccc(c4)C(F)(F)F

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PDB entries from 2024-06-12

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