data_AEL # _chem_comp.id AEL _chem_comp.name "2-{2-[5-methyl-1-(pyridin-4-yl)-1H-benzimidazol-2-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H20 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-31 _chem_comp.pdbx_modified_date 2019-04-05 _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 432.473 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AEL _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 6IJI _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 AEL C11 C1 C 0 1 N N N 19.176 18.849 -17.826 -2.214 0.660 -0.442 C11 AEL 1 AEL C13 C2 C 0 1 N N N 17.739 20.748 -17.177 -2.367 -1.686 -0.240 C13 AEL 2 AEL O15 O1 O 0 1 N N N 19.314 17.655 -17.890 -1.522 1.643 -0.630 O15 AEL 3 AEL C18 C3 C 0 1 Y N N 15.503 17.610 -15.144 2.009 -0.722 0.447 C18 AEL 4 AEL C20 C4 C 0 1 Y N N 14.742 15.731 -14.292 4.122 -0.194 0.064 C20 AEL 5 AEL C1 C5 C 0 1 Y N N 20.948 22.078 -18.651 -5.832 -0.235 0.195 C1 AEL 6 AEL C2 C6 C 0 1 Y N N 22.175 21.560 -19.092 -6.422 1.041 0.191 C2 AEL 7 AEL C3 C7 C 0 1 Y N N 22.392 20.223 -19.115 -5.652 2.149 -0.016 C3 AEL 8 AEL C4 C8 C 0 1 Y N N 21.407 19.335 -18.740 -4.280 2.055 -0.223 C4 AEL 9 AEL C5 C9 C 0 1 Y N N 20.196 19.800 -18.299 -3.660 0.814 -0.226 C5 AEL 10 AEL C6 C10 C 0 1 Y N N 19.955 21.181 -18.230 -4.441 -0.344 -0.015 C6 AEL 11 AEL C7 C11 C 0 1 Y N N 18.769 21.680 -17.670 -3.819 -1.613 -0.017 C7 AEL 12 AEL C8 C12 C 0 1 Y N N 18.585 23.029 -17.537 -4.594 -2.744 0.191 C8 AEL 13 AEL C9 C13 C 0 1 Y N N 19.561 23.907 -17.959 -5.963 -2.624 0.398 C9 AEL 14 AEL C10 C14 C 0 1 Y N N 20.713 23.458 -18.510 -6.582 -1.406 0.403 C10 AEL 15 AEL N12 N1 N 0 1 N N N 18.008 19.387 -17.302 -1.651 -0.563 -0.437 N12 AEL 16 AEL O14 O2 O 0 1 N N N 16.707 21.122 -16.683 -1.810 -2.767 -0.245 O14 AEL 17 AEL C16 C15 C 0 1 N N N 16.960 18.455 -16.928 -0.208 -0.677 -0.662 C16 AEL 18 AEL C17 C16 C 0 1 N N N 16.473 18.672 -15.517 0.525 -0.605 0.679 C17 AEL 19 AEL N19 N2 N 0 1 Y N N 15.880 16.492 -14.458 2.851 0.327 0.229 N19 AEL 20 AEL C21 C17 C 0 1 Y N N 13.728 16.453 -14.894 3.990 -1.586 0.203 C21 AEL 21 AEL N22 N3 N 0 1 Y N N 14.225 17.630 -15.426 2.675 -1.839 0.432 N22 AEL 22 AEL C23 C18 C 0 1 Y N N 14.504 14.558 -13.603 5.368 0.363 -0.182 C23 AEL 23 AEL C24 C19 C 0 1 Y N N 13.200 14.118 -13.518 6.473 -0.453 -0.298 C24 AEL 24 AEL C25 C20 C 0 1 Y N N 12.153 14.802 -14.131 6.347 -1.829 -0.170 C25 AEL 25 AEL C26 C21 C 0 1 Y N N 12.433 15.976 -14.817 5.122 -2.398 0.093 C26 AEL 26 AEL C27 C22 C 0 1 Y N N 17.137 16.175 -13.853 2.496 1.679 0.181 C27 AEL 27 AEL C28 C23 C 0 1 Y N N 17.283 16.230 -12.485 2.970 2.576 1.135 C28 AEL 28 AEL C29 C24 C 0 1 Y N N 18.477 15.853 -11.927 2.597 3.902 1.053 C29 AEL 29 AEL N30 N4 N 0 1 Y N N 19.512 15.436 -12.641 1.803 4.322 0.086 N30 AEL 30 AEL C31 C25 C 0 1 Y N N 19.350 15.389 -13.968 1.334 3.503 -0.836 C31 AEL 31 AEL C32 C26 C 0 1 Y N N 18.189 15.745 -14.605 1.664 2.164 -0.826 C32 AEL 32 AEL C33 C27 C 0 1 N N N 10.752 14.252 -14.093 7.566 -2.706 -0.300 C33 AEL 33 AEL H1 H1 H 0 1 N N N 22.954 22.234 -19.416 -7.485 1.145 0.351 H1 AEL 34 AEL H2 H2 H 0 1 N N N 23.353 19.847 -19.433 -6.119 3.123 -0.017 H2 AEL 35 AEL H3 H3 H 0 1 N N N 21.590 18.272 -18.794 -3.697 2.950 -0.384 H3 AEL 36 AEL H4 H4 H 0 1 N N N 17.673 23.407 -17.100 -4.133 -3.721 0.193 H4 AEL 37 AEL H5 H5 H 0 1 N N N 19.404 24.970 -17.848 -6.552 -3.514 0.558 H5 AEL 38 AEL H6 H6 H 0 1 N N N 21.458 24.165 -18.844 -7.647 -1.343 0.566 H6 AEL 39 AEL H7 H7 H 0 1 N N N 16.112 18.582 -17.618 0.010 -1.629 -1.145 H7 AEL 40 AEL H8 H8 H 0 1 N N N 17.352 17.431 -17.013 0.125 0.140 -1.302 H8 AEL 41 AEL H9 H9 H 0 1 N N N 17.330 18.641 -14.827 0.191 -1.422 1.319 H9 AEL 42 AEL H10 H10 H 0 1 N N N 15.982 19.654 -15.448 0.306 0.347 1.162 H10 AEL 43 AEL H11 H11 H 0 1 N N N 15.311 14.005 -13.147 5.473 1.433 -0.283 H11 AEL 44 AEL H12 H12 H 0 1 N N N 12.985 13.218 -12.961 7.443 -0.019 -0.489 H12 AEL 45 AEL H13 H13 H 0 1 N N N 11.632 16.521 -15.295 5.033 -3.469 0.199 H13 AEL 46 AEL H14 H14 H 0 1 N N N 16.468 16.565 -11.860 3.620 2.239 1.929 H14 AEL 47 AEL H15 H15 H 0 1 N N N 18.579 15.898 -10.853 2.959 4.605 1.789 H15 AEL 48 AEL H16 H16 H 0 1 N N N 20.180 15.052 -14.571 0.686 3.887 -1.610 H16 AEL 49 AEL H17 H17 H 0 1 N N N 18.110 15.686 -15.680 1.277 1.499 -1.584 H17 AEL 50 AEL H18 H18 H 0 1 N N N 10.596 13.586 -14.954 8.024 -2.839 0.680 H18 AEL 51 AEL H19 H19 H 0 1 N N N 10.605 13.687 -13.161 7.274 -3.678 -0.699 H19 AEL 52 AEL H20 H20 H 0 1 N N N 10.031 15.082 -14.136 8.282 -2.237 -0.975 H20 AEL 53 # # 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 AEL C3 C2 DOUB Y N 1 AEL C3 C4 SING Y N 2 AEL C2 C1 SING Y N 3 AEL C4 C5 DOUB Y N 4 AEL C1 C10 DOUB Y N 5 AEL C1 C6 SING Y N 6 AEL C10 C9 SING Y N 7 AEL C5 C6 SING Y N 8 AEL C5 C11 SING N N 9 AEL C6 C7 DOUB Y N 10 AEL C9 C8 DOUB Y N 11 AEL O15 C11 DOUB N N 12 AEL C11 N12 SING N N 13 AEL C7 C8 SING Y N 14 AEL C7 C13 SING N N 15 AEL N12 C13 SING N N 16 AEL N12 C16 SING N N 17 AEL C13 O14 DOUB N N 18 AEL C16 C17 SING N N 19 AEL C17 C18 SING N N 20 AEL N22 C18 DOUB Y N 21 AEL N22 C21 SING Y N 22 AEL C18 N19 SING Y N 23 AEL C21 C26 DOUB Y N 24 AEL C21 C20 SING Y N 25 AEL C26 C25 SING Y N 26 AEL C32 C31 DOUB Y N 27 AEL C32 C27 SING Y N 28 AEL N19 C20 SING Y N 29 AEL N19 C27 SING N N 30 AEL C20 C23 DOUB Y N 31 AEL C25 C33 SING N N 32 AEL C25 C24 DOUB Y N 33 AEL C31 N30 SING Y N 34 AEL C27 C28 DOUB Y N 35 AEL C23 C24 SING Y N 36 AEL N30 C29 DOUB Y N 37 AEL C28 C29 SING Y N 38 AEL C2 H1 SING N N 39 AEL C3 H2 SING N N 40 AEL C4 H3 SING N N 41 AEL C8 H4 SING N N 42 AEL C9 H5 SING N N 43 AEL C10 H6 SING N N 44 AEL C16 H7 SING N N 45 AEL C16 H8 SING N N 46 AEL C17 H9 SING N N 47 AEL C17 H10 SING N N 48 AEL C23 H11 SING N N 49 AEL C24 H12 SING N N 50 AEL C26 H13 SING N N 51 AEL C28 H14 SING N N 52 AEL C29 H15 SING N N 53 AEL C31 H16 SING N N 54 AEL C32 H17 SING N N 55 AEL C33 H18 SING N N 56 AEL C33 H19 SING N N 57 AEL C33 H20 SING N N 58 # # 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 AEL SMILES ACDLabs 12.01 "C2(N(C(=O)c1c3c(ccc1)cccc23)CCc5n(c4ccc(C)cc4n5)c6ccncc6)=O" AEL InChI InChI 1.03 "InChI=1S/C27H20N4O2/c1-17-8-9-23-22(16-17)29-24(31(23)19-10-13-28-14-11-19)12-15-30-26(32)20-6-2-4-18-5-3-7-21(25(18)20)27(30)33/h2-11,13-14,16H,12,15H2,1H3" AEL InChIKey InChI 1.03 VFDVYUMIEWOVJX-UHFFFAOYSA-N AEL SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2n(c3ccncc3)c(CCN4C(=O)c5cccc6cccc(C4=O)c56)nc2c1" AEL SMILES CACTVS 3.385 "Cc1ccc2n(c3ccncc3)c(CCN4C(=O)c5cccc6cccc(C4=O)c56)nc2c1" AEL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)nc(n2c3ccncc3)CCN4C(=O)c5cccc6c5c(ccc6)C4=O" AEL SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)nc(n2c3ccncc3)CCN4C(=O)c5cccc6c5c(ccc6)C4=O" # # 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 AEL "SYSTEMATIC NAME" ACDLabs 12.01 "2-{2-[5-methyl-1-(pyridin-4-yl)-1H-benzimidazol-2-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione" AEL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-(5-methyl-1-pyridin-4-yl-benzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AEL "Create component" 2018-10-31 RCSB AEL "Initial release" 2019-04-10 RCSB ##