data_4XA # _chem_comp.id 4XA _chem_comp.name "3-(5,6-dimethyl-2H-isoindol-2-yl)-N'-[(E)-furan-2-ylmethylidene]benzohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H19 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-16 _chem_comp.pdbx_modified_date 2016-12-16 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 357.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4XA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5BX1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 4XA C1 C1 C 0 1 Y N N -10.726 -2.839 19.682 6.242 0.663 -0.006 C1 4XA 1 4XA C2 C2 C 0 1 Y N N -11.823 -3.684 19.705 7.002 -0.459 -0.005 C2 4XA 2 4XA O1 O1 O 0 1 N N N -3.972 -0.784 17.209 -2.133 -1.017 0.000 O1 4XA 3 4XA O2 O2 O 0 1 Y N N -0.254 -2.249 13.774 -7.004 -1.734 -0.002 O2 4XA 4 4XA N1 N1 N 0 1 Y N N -8.916 -1.467 16.777 2.621 0.727 0.003 N1 4XA 5 4XA N2 N2 N 0 1 N N N -3.315 0.079 15.301 -3.481 0.749 0.000 N2 4XA 6 4XA N3 N3 N 0 1 N N N -2.338 -0.751 14.848 -4.620 -0.068 -0.000 N3 4XA 7 4XA C3 C3 C 0 1 Y N N -12.380 -4.124 18.491 6.433 -1.737 -0.001 C3 4XA 8 4XA C4 C4 C 0 1 Y N N -11.820 -3.703 17.292 5.090 -1.923 0.002 C4 4XA 9 4XA C5 C5 C 0 1 Y N N -10.728 -2.861 17.298 4.233 -0.800 0.002 C5 4XA 10 4XA C6 C6 C 0 1 Y N N -10.190 -2.436 18.484 4.834 0.550 0.004 C6 4XA 11 4XA C7 C7 C 0 1 Y N N -9.982 -2.297 16.115 2.871 -0.609 0.005 C7 4XA 12 4XA C8 C8 C 0 1 Y N N -9.012 -1.528 18.270 3.781 1.434 0.003 C8 4XA 13 4XA C9 C9 C 0 1 Y N N -8.012 -0.772 16.142 1.341 1.297 0.002 C9 4XA 14 4XA C10 C10 C 0 1 Y N N -6.657 -0.876 16.434 0.220 0.482 0.002 C10 4XA 15 4XA C11 C11 C 0 1 Y N N -5.663 -0.149 15.787 -1.053 1.055 0.001 C11 4XA 16 4XA C12 C12 C 0 1 Y N N -6.064 0.731 14.789 -1.187 2.445 0.001 C12 4XA 17 4XA C13 C13 C 0 1 Y N N -7.396 0.865 14.466 -0.064 3.247 0.002 C13 4XA 18 4XA C14 C14 C 0 1 Y N N -8.349 0.129 15.131 1.196 2.679 0.007 C14 4XA 19 4XA C15 C15 C 0 1 N N N -4.335 -0.311 16.149 -2.253 0.193 0.001 C15 4XA 20 4XA C16 C16 C 0 1 N N N -1.134 -0.362 14.745 -5.805 0.468 -0.001 C16 4XA 21 4XA C17 C17 C 0 1 Y N N -0.112 -1.129 14.300 -6.996 -0.386 -0.001 C17 4XA 22 4XA C18 C18 C 0 1 Y N N 0.856 -2.694 13.475 -8.273 -2.173 -0.003 C18 4XA 23 4XA C19 C19 C 0 1 Y N N 1.839 -1.842 13.808 -9.100 -1.108 -0.002 C19 4XA 24 4XA C20 C20 C 0 1 Y N N 1.194 -0.798 14.357 -8.292 0.044 -0.001 C20 4XA 25 4XA C21 C21 C 0 1 N N N -13.584 -5.053 18.448 7.338 -2.942 -0.000 C21 4XA 26 4XA C22 C22 C 0 1 N N N -12.382 -4.105 21.059 8.503 -0.327 -0.009 C22 4XA 27 4XA H1 H1 H 0 1 N N N -10.291 -2.496 20.609 6.710 1.637 -0.010 H1 4XA 28 4XA H2 H2 H 0 1 N N N -3.295 1.033 15.002 -3.577 1.714 0.001 H2 4XA 29 4XA H3 H3 H 0 1 N N N -12.240 -4.035 16.354 4.679 -2.921 0.001 H3 4XA 30 4XA H4 H4 H 0 1 N N N -10.166 -2.450 15.062 2.124 -1.389 0.005 H4 4XA 31 4XA H5 H5 H 0 1 N N N -8.391 -1.042 19.008 3.862 2.511 0.001 H5 4XA 32 4XA H6 H6 H 0 1 N N N -6.357 -1.564 17.211 0.330 -0.592 0.001 H6 4XA 33 4XA H7 H7 H 0 1 N N N -5.324 1.315 14.262 -2.170 2.892 0.001 H7 4XA 34 4XA H8 H8 H 0 1 N N N -7.694 1.551 13.687 -0.171 4.321 0.002 H8 4XA 35 4XA H9 H9 H 0 1 N N N -9.388 0.252 14.863 2.071 3.312 0.008 H9 4XA 36 4XA H10 H10 H 0 1 N N N -0.909 0.654 15.033 -5.911 1.543 -0.000 H10 4XA 37 4XA H11 H11 H 0 1 N N N 1.018 -3.652 13.003 -8.580 -3.208 -0.004 H11 4XA 38 4XA H12 H12 H 0 1 N N N 2.903 -1.967 13.667 -10.180 -1.134 -0.003 H12 4XA 39 4XA H13 H13 H 0 1 N N N 1.627 0.107 14.756 -8.630 1.069 -0.001 H13 4XA 40 4XA H14 H14 H 0 1 N N N -13.241 -6.098 18.445 7.641 -3.169 1.022 H14 4XA 41 4XA H15 H15 H 0 1 N N N -14.215 -4.877 19.332 6.807 -3.796 -0.420 H15 4XA 42 4XA H16 H16 H 0 1 N N N -14.167 -4.856 17.536 8.222 -2.733 -0.603 H16 4XA 43 4XA H17 H17 H 0 1 N N N -11.883 -5.027 21.391 8.877 -0.394 1.013 H17 4XA 44 4XA H18 H18 H 0 1 N N N -12.203 -3.306 21.794 8.937 -1.127 -0.608 H18 4XA 45 4XA H19 H19 H 0 1 N N N -13.463 -4.285 20.969 8.782 0.637 -0.435 H19 4XA 46 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 4XA C18 O2 SING Y N 1 4XA C18 C19 DOUB Y N 2 4XA O2 C17 SING Y N 3 4XA C19 C20 SING Y N 4 4XA C17 C20 DOUB Y N 5 4XA C17 C16 SING N N 6 4XA C13 C12 DOUB Y N 7 4XA C13 C14 SING Y N 8 4XA C16 N3 DOUB N E 9 4XA C12 C11 SING Y N 10 4XA N3 N2 SING N N 11 4XA C14 C9 DOUB Y N 12 4XA N2 C15 SING N N 13 4XA C11 C15 SING N N 14 4XA C11 C10 DOUB Y N 15 4XA C7 N1 SING Y N 16 4XA C7 C5 DOUB Y N 17 4XA C9 C10 SING Y N 18 4XA C9 N1 SING N N 19 4XA C15 O1 DOUB N N 20 4XA N1 C8 SING Y N 21 4XA C4 C5 SING Y N 22 4XA C4 C3 DOUB Y N 23 4XA C5 C6 SING Y N 24 4XA C8 C6 DOUB Y N 25 4XA C21 C3 SING N N 26 4XA C6 C1 SING Y N 27 4XA C3 C2 SING Y N 28 4XA C1 C2 DOUB Y N 29 4XA C2 C22 SING N N 30 4XA C1 H1 SING N N 31 4XA N2 H2 SING N N 32 4XA C4 H3 SING N N 33 4XA C7 H4 SING N N 34 4XA C8 H5 SING N N 35 4XA C10 H6 SING N N 36 4XA C12 H7 SING N N 37 4XA C13 H8 SING N N 38 4XA C14 H9 SING N N 39 4XA C16 H10 SING N N 40 4XA C18 H11 SING N N 41 4XA C19 H12 SING N N 42 4XA C20 H13 SING N N 43 4XA C21 H14 SING N N 44 4XA C21 H15 SING N N 45 4XA C21 H16 SING N N 46 4XA C22 H17 SING N N 47 4XA C22 H18 SING N N 48 4XA C22 H19 SING N N 49 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 4XA SMILES ACDLabs 12.01 "c1c(C)c(cc2c1cn(c2)c4cc(C(=O)NN=[C@H]c3occc3)ccc4)C" 4XA InChI InChI 1.03 "InChI=1S/C22H19N3O2/c1-15-9-18-13-25(14-19(18)10-16(15)2)20-6-3-5-17(11-20)22(26)24-23-12-21-7-4-8-27-21/h3-14H,1-2H3,(H,24,26)/b23-12+" 4XA InChIKey InChI 1.03 JOUFONRDAYRIBB-FSJBWODESA-N 4XA SMILES_CANONICAL CACTVS 3.385 "Cc1cc2cn(cc2cc1C)c3cccc(c3)C(=O)N/N=C/c4occc4" 4XA SMILES CACTVS 3.385 "Cc1cc2cn(cc2cc1C)c3cccc(c3)C(=O)NN=Cc4occc4" 4XA SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc2cn(cc2cc1C)c3cccc(c3)C(=O)N/N=C/c4ccco4" 4XA SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc2cn(cc2cc1C)c3cccc(c3)C(=O)NN=Cc4ccco4" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 4XA "SYSTEMATIC NAME" ACDLabs 12.01 "3-(5,6-dimethyl-2H-isoindol-2-yl)-N'-[(E)-furan-2-ylmethylidene]benzohydrazide" 4XA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(5,6-dimethylisoindol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4XA "Create component" 2015-06-16 RCSB 4XA "Initial release" 2016-12-21 RCSB #