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SummaryGeometryRelated PDB entries

YFM

Summary
Name:7-[[2,6-bis(oxidanylidene)cyclohexylidene]-oxidanyl-methyl]-1,6-dimethyl-4-[[4-(trifluoromethyloxy)phenyl]methyl]-3~{H}-1,4-benzodiazepine-2,5-dione
Formula:C26 H23 F3 N2 O6
Formal charge:0
Formula weight:516.466 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.77-[[2,6-bis(oxidanylidene)cyclohexylidene]-oxidanyl-methyl]-1,6-dimethyl-4-[[4-(trifluoromethyloxy)phenyl]methyl]-3~{H}-1,4-benzodiazepine-2,5-dione

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C26H23F3N2O6/c1-14-17(24(35)23-19(32)4-3-5-20(23)33)10-11-18-22(14)25(36)31(13-21(34)30(18)2)12-15-6-8-16(9-7-15)37-26(27,28)29/h6-11,35H,3-5,12-13H2,1-2H3
InChIKeyInChI1.06ZRRLVHNNQUIUDH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1C(=O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3c(C)c(ccc13)[C](O)=[C]4C(=O)C[CH2]CC4=O
SMILESCACTVS3.385CN1C(=O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3c(C)c(ccc13)[C](O)=[C]4C(=O)C[CH2]CC4=O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(ccc2c1C(=O)N(CC(=O)N2C)Cc3ccc(cc3)OC(F)(F)F)C(=C4C(=O)CCCC4=O)O
SMILESOpenEye OEToolkits2.0.7Cc1c(ccc2c1C(=O)N(CC(=O)N2C)Cc3ccc(cc3)OC(F)(F)F)C(=C4C(=O)CCCC4=O)O

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PDB entries from 2026-03-25

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