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SummaryGeometryRelated PDB entries

XBV

Summary
Name:(3R,4R)-1-(2,2-DIFLUORO-ETHYL)-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(5-CHLORO-PYRIDIN-2-YL)-AMIDE]-4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}
Formula:C24 H21 Cl F3 N5 O3
Formal charge:0
Formula weight:519.903 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3R,4R)-N-(5-chloropyridin-2-yl)-1-(2,2-difluoroethyl)-N'-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]pyrrolidine-3,4-dicarboxamide
OpenEye OEToolkits1.6.1(1R,3R,4R)-N'-(5-chloropyridin-2-yl)-1-(2,2-difluoroethyl)-N-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]pyrrolidine-3,4-dicarboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04FC(F)CN4CC(C(=O)Nc2ccc(N1C=CC=CC1=O)cc2F)C(C(=O)Nc3ncc(Cl)cc3)C4
SMILES_CANONICALCACTVS3.352FC(F)CN1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cn4
SMILESCACTVS3.352FC(F)CN1C[CH]([CH](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cn4
SMILES_CANONICALOpenEye OEToolkits1.6.1c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)[C@H]3C[N@](C[C@@H]3C(=O)Nc4ccc(cn4)Cl)CC(F)F
SMILESOpenEye OEToolkits1.6.1c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)C3CN(CC3C(=O)Nc4ccc(cn4)Cl)CC(F)F
InChIInChI1.03InChI=1S/C24H21ClF3N5O3/c25-14-4-7-21(29-10-14)31-24(36)17-12-32(13-20(27)28)11-16(17)23(35)30-19-6-5-15(9-18(19)26)33-8-2-1-3-22(33)34/h1-10,16-17,20H,11-13H2,(H,30,35)(H,29,31,36)/t16-,17-/m0/s1
InChIKeyInChI1.03DVMCMTVFXINJGW-IRXDYDNUSA-N

218853

PDB entries from 2024-04-24

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