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SummaryGeometryRelated PDB entries

1DK

Summary
Name:{4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
Formula:C26 H23 N O5 S
Formal charge:0
Formula weight:461.53 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
OpenEye OEToolkits1.7.62-[4-[4-oxidanyl-5-oxidanylidene-3-thiophen-2-ylcarbonyl-2-(2,4,5-trimethylphenyl)-2H-pyrrol-1-yl]phenyl]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(C2=C(O)C(=O)N(c1ccc(cc1)CC(=O)O)C2c3cc(c(cc3C)C)C)c4sccc4
InChIInChI1.03InChI=1S/C26H23NO5S/c1-14-11-16(3)19(12-15(14)2)23-22(24(30)20-5-4-10-33-20)25(31)26(32)27(23)18-8-6-17(7-9-18)13-21(28)29/h4-12,23,31H,13H2,1-3H3,(H,28,29)/t23-/m1/s1
InChIKeyInChI1.03BCVUJQWONQBDJX-HSZRJFAPSA-N
SMILES_CANONICALCACTVS3.370Cc1cc(C)c(cc1C)[C@H]2N(C(=O)C(=C2C(=O)c3sccc3)O)c4ccc(CC(O)=O)cc4
SMILESCACTVS3.370Cc1cc(C)c(cc1C)[CH]2N(C(=O)C(=C2C(=O)c3sccc3)O)c4ccc(CC(O)=O)cc4
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1cc(c(cc1C)C2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O)c4cccs4)C
SMILESOpenEye OEToolkits1.7.6Cc1cc(c(cc1C)C2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O)c4cccs4)C

227111

PDB entries from 2024-11-06

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