data_ONC # _chem_comp.id ONC _chem_comp.name "7-benzyl-4-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(4H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H24 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-03 _chem_comp.pdbx_modified_date 2019-05-03 _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 384.474 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ONC _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 6DL7 _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 ONC C01 C1 C 0 1 N N N 65.015 47.264 -40.946 -4.736 -2.638 -1.713 C01 ONC 1 ONC C02 C2 C 0 1 Y N N 63.615 46.769 -40.834 -4.537 -2.027 -0.350 C02 ONC 2 ONC C03 C3 C 0 1 Y N N 63.080 45.985 -41.847 -5.363 -2.391 0.698 C03 ONC 3 ONC C04 C4 C 0 1 Y N N 61.781 45.490 -41.777 -5.180 -1.830 1.948 C04 ONC 4 ONC C05 C5 C 0 1 Y N N 61.025 45.798 -40.688 -4.171 -0.907 2.151 C05 ONC 5 ONC C06 C6 C 0 1 Y N N 61.556 46.576 -39.688 -3.345 -0.544 1.104 C06 ONC 6 ONC C07 C7 C 0 1 Y N N 62.823 47.071 -39.730 -3.525 -1.108 -0.146 C07 ONC 7 ONC C08 C8 C 0 1 N N N 63.312 47.906 -38.625 -2.622 -0.716 -1.286 C08 ONC 8 ONC C10 C9 C 0 1 N N N 61.436 49.029 -37.335 -0.428 -0.278 -0.319 C10 ONC 9 ONC C12 C10 C 0 1 N N N 60.734 49.210 -36.079 0.575 0.613 0.151 C12 ONC 10 ONC C13 C11 C 0 1 N N N 61.128 48.509 -34.982 0.354 1.936 0.112 C13 ONC 11 ONC C14 C12 C 0 1 N N N 60.422 48.673 -33.730 1.379 2.932 0.590 C14 ONC 12 ONC C15 C13 C 0 1 N N N 59.249 49.664 -33.690 2.425 2.234 1.459 C15 ONC 13 ONC C17 C14 C 0 1 N N N 59.588 50.116 -35.914 1.855 0.027 0.684 C17 ONC 14 ONC C18 C15 C 0 1 N N N 57.651 50.777 -34.686 4.127 0.511 1.358 C18 ONC 15 ONC C19 C16 C 0 1 Y N N 56.449 50.615 -35.578 4.711 -0.564 0.477 C19 ONC 16 ONC C20 C17 C 0 1 Y N N 56.112 51.680 -36.384 5.632 -0.233 -0.499 C20 ONC 17 ONC C21 C18 C 0 1 Y N N 55.027 51.585 -37.207 6.167 -1.218 -1.307 C21 ONC 18 ONC C22 C19 C 0 1 Y N N 54.266 50.439 -37.245 5.781 -2.535 -1.140 C22 ONC 19 ONC C23 C20 C 0 1 Y N N 54.592 49.377 -36.434 4.860 -2.866 -0.163 C23 ONC 20 ONC C24 C21 C 0 1 Y N N 55.673 49.487 -35.609 4.329 -1.881 0.649 C24 ONC 21 ONC C26 C22 C 0 1 Y N N 62.828 47.488 -36.261 -1.807 1.566 -0.830 C26 ONC 22 ONC C28 C23 C 0 1 Y N N 63.843 46.129 -34.707 -2.556 3.587 -1.059 C28 ONC 23 ONC C29 C24 C 0 1 Y N N 62.725 46.851 -34.012 -1.326 3.695 -0.526 C29 ONC 24 ONC N09 N1 N 0 1 N N N 62.532 48.104 -37.398 -1.590 0.203 -0.799 N09 ONC 25 ONC N16 N2 N 0 1 N N N 58.639 49.793 -34.915 2.908 1.045 0.736 N16 ONC 26 ONC N25 N3 N 0 1 Y N N 62.157 47.666 -35.054 -0.842 2.417 -0.377 N25 ONC 27 ONC N27 N4 N 0 1 Y N N 63.846 46.562 -36.054 -2.829 2.284 -1.236 N27 ONC 28 ONC O11 O1 O 0 1 N N N 61.121 49.616 -38.282 -0.234 -1.480 -0.293 O11 ONC 29 ONC H1 H1 H 0 1 N N N 65.020 48.240 -41.453 -4.073 -3.495 -1.828 H1 ONC 30 ONC H2 H2 H 0 1 N N N 65.447 47.371 -39.940 -5.771 -2.964 -1.818 H2 ONC 31 ONC H3 H3 H 0 1 N N N 65.612 46.546 -41.527 -4.510 -1.897 -2.480 H3 ONC 32 ONC H4 H4 H 0 1 N N N 63.686 45.754 -42.710 -6.151 -3.112 0.539 H4 ONC 33 ONC H5 H5 H 0 1 N N N 61.382 44.875 -42.570 -5.825 -2.114 2.766 H5 ONC 34 ONC H6 H6 H 0 1 N N N 60.012 45.432 -40.610 -4.029 -0.468 3.128 H6 ONC 35 ONC H7 H7 H 0 1 N N N 60.941 46.805 -38.830 -2.558 0.177 1.262 H7 ONC 36 ONC H8 H8 H 0 1 N N N 64.273 47.472 -38.313 -2.148 -1.608 -1.697 H8 ONC 37 ONC H9 H9 H 0 1 N N N 63.482 48.907 -39.047 -3.208 -0.226 -2.063 H9 ONC 38 ONC H10 H10 H 0 1 N N N 60.027 47.687 -33.445 1.870 3.387 -0.271 H10 ONC 39 ONC H11 H11 H 0 1 N N N 61.156 49.004 -32.981 0.885 3.709 1.173 H11 ONC 40 ONC H12 H12 H 0 1 N N N 59.627 50.648 -33.377 3.258 2.912 1.648 H12 ONC 41 ONC H13 H13 H 0 1 N N N 58.507 49.307 -32.960 1.975 1.932 2.404 H13 ONC 42 ONC H14 H14 H 0 1 N N N 59.988 51.113 -35.679 1.681 -0.363 1.687 H14 ONC 43 ONC H15 H15 H 0 1 N N N 59.055 50.152 -36.876 2.175 -0.788 0.034 H15 ONC 44 ONC H16 H16 H 0 1 N N N 58.093 51.768 -34.868 3.882 0.088 2.333 H16 ONC 45 ONC H17 H17 H 0 1 N N N 57.323 50.709 -33.638 4.854 1.313 1.482 H17 ONC 46 ONC H18 H18 H 0 1 N N N 56.702 52.584 -36.365 5.933 0.796 -0.630 H18 ONC 47 ONC H19 H19 H 0 1 N N N 54.762 52.421 -37.837 6.886 -0.959 -2.070 H19 ONC 48 ONC H20 H20 H 0 1 N N N 53.417 50.374 -37.909 6.198 -3.304 -1.772 H20 ONC 49 ONC H21 H21 H 0 1 N N N 54.003 48.472 -36.450 4.558 -3.895 -0.033 H21 ONC 50 ONC H22 H22 H 0 1 N N N 55.924 48.660 -34.961 3.610 -2.140 1.412 H22 ONC 51 ONC H23 H23 H 0 1 N N N 64.518 45.413 -34.262 -3.213 4.409 -1.303 H23 ONC 52 ONC H24 H24 H 0 1 N N N 62.420 46.777 -32.979 -0.816 4.611 -0.265 H24 ONC 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 ONC C03 C04 DOUB Y N 1 ONC C03 C02 SING Y N 2 ONC C04 C05 SING Y N 3 ONC C01 C02 SING N N 4 ONC C02 C07 DOUB Y N 5 ONC C05 C06 DOUB Y N 6 ONC C07 C06 SING Y N 7 ONC C07 C08 SING N N 8 ONC C08 N09 SING N N 9 ONC O11 C10 DOUB N N 10 ONC N09 C10 SING N N 11 ONC N09 C26 SING N N 12 ONC C10 C12 SING N N 13 ONC C22 C21 DOUB Y N 14 ONC C22 C23 SING Y N 15 ONC C21 C20 SING Y N 16 ONC C23 C24 DOUB Y N 17 ONC C20 C19 DOUB Y N 18 ONC C26 N27 DOUB Y N 19 ONC C26 N25 SING Y N 20 ONC C12 C17 SING N N 21 ONC C12 C13 DOUB N N 22 ONC N27 C28 SING Y N 23 ONC C17 N16 SING N N 24 ONC C24 C19 SING Y N 25 ONC C19 C18 SING N N 26 ONC N25 C13 SING N N 27 ONC N25 C29 SING Y N 28 ONC C13 C14 SING N N 29 ONC N16 C18 SING N N 30 ONC N16 C15 SING N N 31 ONC C28 C29 DOUB Y N 32 ONC C14 C15 SING N N 33 ONC C01 H1 SING N N 34 ONC C01 H2 SING N N 35 ONC C01 H3 SING N N 36 ONC C03 H4 SING N N 37 ONC C04 H5 SING N N 38 ONC C05 H6 SING N N 39 ONC C06 H7 SING N N 40 ONC C08 H8 SING N N 41 ONC C08 H9 SING N N 42 ONC C14 H10 SING N N 43 ONC C14 H11 SING N N 44 ONC C15 H12 SING N N 45 ONC C15 H13 SING N N 46 ONC C17 H14 SING N N 47 ONC C17 H15 SING N N 48 ONC C18 H16 SING N N 49 ONC C18 H17 SING N N 50 ONC C20 H18 SING N N 51 ONC C21 H19 SING N N 52 ONC C22 H20 SING N N 53 ONC C23 H21 SING N N 54 ONC C24 H22 SING N N 55 ONC C28 H23 SING N N 56 ONC C29 H24 SING N N 57 # # 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 ONC SMILES ACDLabs 12.01 "Cc1c(cccc1)CN4C(C=2CN(CCC=2n3c4ncc3)Cc5ccccc5)=O" ONC InChI InChI 1.03 "InChI=1S/C24H24N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10,12,14H,11,13,15-17H2,1H3" ONC InChIKey InChI 1.03 AWBSLIQRVCVMFU-UHFFFAOYSA-N ONC SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)n5ccnc25" ONC SMILES CACTVS 3.385 "Cc1ccccc1CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)n5ccnc25" ONC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1CN2c3nccn3C4=C(C2=O)CN(CC4)Cc5ccccc5" ONC SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1CN2c3nccn3C4=C(C2=O)CN(CC4)Cc5ccccc5" # # 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 ONC "SYSTEMATIC NAME" ACDLabs 12.01 "7-benzyl-4-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(4H)-one" ONC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[(2-methylphenyl)methyl]-11-(phenylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5-trien-8-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ONC "Create component" 2018-06-03 RCSB ONC "Initial release" 2019-05-08 RCSB ##