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SummaryGeometryRelated PDB entries

RR8

Summary
Name:(3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}
Formula:C24 H22 Cl F N4 O5 S
Formal charge:0
Formula weight:532.972 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3R,4R)-N-(4-chlorophenyl)-N'-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-1-(methylsulfonyl)pyrrolidine-3,4-dicarboxamide
OpenEye OEToolkits1.6.1(1S,3R,4R)-N-(4-chlorophenyl)-N'-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]-1-methylsulfonyl-pyrrolidine-3,4-dicarboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(Nc2ccc(N1C=CC=CC1=O)cc2F)C4C(C(=O)Nc3ccc(Cl)cc3)CN(S(=O)(=O)C)C4
SMILES_CANONICALCACTVS3.352C[S](=O)(=O)N1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cc4
SMILESCACTVS3.352C[S](=O)(=O)N1C[CH]([CH](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cc4
SMILES_CANONICALOpenEye OEToolkits1.6.1CS(=O)(=O)[N@]1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(cc4)Cl
SMILESOpenEye OEToolkits1.6.1CS(=O)(=O)N1CC(C(C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(cc4)Cl
InChIInChI1.03InChI=1S/C24H22ClFN4O5S/c1-36(34,35)29-13-18(23(32)27-16-7-5-15(25)6-8-16)19(14-29)24(33)28-21-10-9-17(12-20(21)26)30-11-3-2-4-22(30)31/h2-12,18-19H,13-14H2,1H3,(H,27,32)(H,28,33)/t18-,19-/m0/s1
InChIKeyInChI1.03CUZHVTKMXOGVKA-OALUTQOASA-N

219869

PDB entries from 2024-05-15

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