data_IR2 # _chem_comp.id IR2 _chem_comp.name "3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-15 _chem_comp.pdbx_modified_date 2018-05-18 _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 434.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IR2 _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 6GIN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 IR2 C01 C1 C 0 1 N N N -68.032 197.438 140.832 -7.315 -0.064 -0.715 C01 IR2 1 IR2 C02 C2 C 0 1 N N N -66.688 197.477 140.118 -8.784 0.302 -0.490 C02 IR2 2 IR2 C04 C3 C 0 1 N N N -67.258 199.686 139.486 -8.139 2.041 1.026 C04 IR2 3 IR2 C05 C4 C 0 1 N N N -68.417 199.776 140.458 -6.663 1.692 0.817 C05 IR2 4 IR2 C07 C5 C 0 1 Y N N -68.381 198.930 142.729 -5.203 -0.107 0.348 C07 IR2 5 IR2 C08 C6 C 0 1 Y N N -68.685 200.204 143.212 -4.304 0.118 1.383 C08 IR2 6 IR2 C09 C7 C 0 1 Y N N -68.540 200.498 144.560 -2.982 -0.253 1.241 C09 IR2 7 IR2 C10 C8 C 0 1 Y N N -68.104 199.516 145.435 -2.551 -0.850 0.064 C10 IR2 8 IR2 C11 C9 C 0 1 Y N N -67.736 198.262 144.949 -3.450 -1.075 -0.971 C11 IR2 9 IR2 C12 C10 C 0 1 Y N N -67.897 197.959 143.603 -4.772 -0.705 -0.829 C12 IR2 10 IR2 C14 C11 C 0 1 N N N -67.430 201.189 146.977 -0.880 -2.543 -0.150 C14 IR2 11 IR2 C16 C12 C 0 1 Y N N -67.163 200.839 149.376 1.387 -2.115 -0.370 C16 IR2 12 IR2 C17 C13 C 0 1 Y N N -66.814 201.397 150.647 2.698 -2.579 -0.515 C17 IR2 13 IR2 C18 C14 C 0 1 Y N N -66.887 200.574 151.760 3.730 -1.691 -0.599 C18 IR2 14 IR2 C19 C15 C 0 1 Y N N -67.308 199.238 151.626 3.495 -0.311 -0.542 C19 IR2 15 IR2 C20 C16 C 0 1 Y N N -67.633 198.729 150.360 2.200 0.175 -0.398 C20 IR2 16 IR2 C21 C17 C 0 1 Y N N -67.570 199.545 149.214 1.142 -0.724 -0.312 C21 IR2 17 IR2 C22 C18 C 0 1 N N N -67.936 198.996 147.860 -0.249 -0.273 -0.149 C22 IR2 18 IR2 C24 C19 C 0 1 Y N N -67.352 198.417 152.764 4.631 0.634 -0.636 C24 IR2 19 IR2 C25 C20 C 0 1 Y N N -68.029 198.876 153.883 4.602 1.706 -1.520 C25 IR2 20 IR2 C26 C21 C 0 1 Y N N -68.092 198.097 155.057 5.685 2.574 -1.582 C26 IR2 21 IR2 C28 C22 C 0 1 Y N N -66.752 196.400 153.979 6.840 1.411 0.052 C28 IR2 22 IR2 C29 C23 C 0 1 Y N N -66.095 195.124 154.061 7.984 1.257 0.854 C29 IR2 23 IR2 C30 C24 C 0 1 Y N N -65.387 194.590 152.981 8.055 0.225 1.739 C30 IR2 24 IR2 C31 C25 C 0 1 Y N N -65.268 195.320 151.797 7.009 -0.686 1.865 C31 IR2 25 IR2 C32 C26 C 0 1 Y N N -65.905 196.576 151.746 5.886 -0.570 1.101 C32 IR2 26 IR2 C33 C27 C 0 1 Y N N -66.671 197.129 152.828 5.781 0.479 0.179 C33 IR2 27 IR2 N06 N1 N 0 1 N N N -68.535 198.666 141.322 -6.544 0.263 0.494 N06 IR2 28 IR2 N13 N2 N 0 1 N N N -67.864 199.865 146.782 -1.208 -1.226 -0.080 N13 IR2 29 IR2 N15 N3 N 0 1 N N N -67.090 201.707 148.257 0.339 -2.970 -0.284 N15 IR2 30 IR2 N27 N4 N 0 1 Y N N -67.467 196.902 155.067 6.745 2.415 -0.826 N27 IR2 31 IR2 O03 O1 O 0 1 N N N -66.230 198.787 139.883 -8.878 1.687 -0.146 O03 IR2 32 IR2 O23 O2 O 0 1 N N N -68.289 197.840 147.672 -0.527 0.910 -0.092 O23 IR2 33 IR2 H1 H1 H 0 1 N N N -68.772 197.035 140.125 -7.233 -1.131 -0.921 H1 IR2 34 IR2 H2 H2 H 0 1 N N N -67.933 196.755 141.688 -6.923 0.502 -1.560 H2 IR2 35 IR2 H3 H3 H 0 1 N N N -66.789 196.962 139.151 -9.349 0.115 -1.403 H3 IR2 36 IR2 H4 H4 H 0 1 N N N -65.946 196.952 140.738 -9.191 -0.303 0.320 H4 IR2 37 IR2 H5 H5 H 0 1 N N N -66.818 200.689 139.381 -8.527 1.486 1.881 H5 IR2 38 IR2 H6 H6 H 0 1 N N N -67.649 199.354 138.513 -8.238 3.111 1.210 H6 IR2 39 IR2 H7 H7 H 0 1 N N N -68.283 200.679 141.072 -6.262 2.286 -0.004 H7 IR2 40 IR2 H8 H8 H 0 1 N N N -69.348 199.862 139.878 -6.106 1.907 1.729 H8 IR2 41 IR2 H9 H9 H 0 1 N N N -69.035 200.966 142.532 -4.640 0.583 2.298 H9 IR2 42 IR2 H10 H10 H 0 1 N N N -68.766 201.489 144.926 -2.283 -0.078 2.046 H10 IR2 43 IR2 H11 H11 H 0 1 N N N -67.324 197.524 145.621 -3.114 -1.539 -1.886 H11 IR2 44 IR2 H12 H12 H 0 1 N N N -67.648 196.974 143.235 -5.471 -0.880 -1.634 H12 IR2 45 IR2 H13 H13 H 0 1 N N N -67.352 201.839 146.118 -1.674 -3.273 -0.087 H13 IR2 46 IR2 H14 H14 H 0 1 N N N -66.503 202.428 150.736 2.894 -3.640 -0.559 H14 IR2 47 IR2 H15 H15 H 0 1 N N N -66.620 200.959 152.733 4.740 -2.056 -0.710 H15 IR2 48 IR2 H16 H16 H 0 1 N N N -67.936 197.697 150.263 2.017 1.239 -0.354 H16 IR2 49 IR2 H17 H17 H 0 1 N N N -68.514 199.841 153.856 3.743 1.862 -2.156 H17 IR2 50 IR2 H18 H18 H 0 1 N N N -68.627 198.449 155.926 5.653 3.403 -2.273 H18 IR2 51 IR2 H19 H19 H 0 1 N N N -66.150 194.563 154.982 8.804 1.954 0.768 H19 IR2 52 IR2 H20 H20 H 0 1 N N N -64.932 193.614 153.062 8.936 0.110 2.353 H20 IR2 53 IR2 H21 H21 H 0 1 N N N -64.711 194.938 150.955 7.089 -1.496 2.574 H21 IR2 54 IR2 H22 H22 H 0 1 N N N -65.812 197.157 150.840 5.081 -1.283 1.207 H22 IR2 55 # 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 IR2 C04 O03 SING N N 1 IR2 C04 C05 SING N N 2 IR2 O03 C02 SING N N 3 IR2 C02 C01 SING N N 4 IR2 C05 N06 SING N N 5 IR2 C01 N06 SING N N 6 IR2 N06 C07 SING N N 7 IR2 C07 C08 DOUB Y N 8 IR2 C07 C12 SING Y N 9 IR2 C08 C09 SING Y N 10 IR2 C12 C11 DOUB Y N 11 IR2 C09 C10 DOUB Y N 12 IR2 C11 C10 SING Y N 13 IR2 C10 N13 SING N N 14 IR2 N13 C14 SING N N 15 IR2 N13 C22 SING N N 16 IR2 C14 N15 DOUB N N 17 IR2 O23 C22 DOUB N N 18 IR2 C22 C21 SING N N 19 IR2 N15 C16 SING N N 20 IR2 C21 C16 DOUB Y N 21 IR2 C21 C20 SING Y N 22 IR2 C16 C17 SING Y N 23 IR2 C20 C19 DOUB Y N 24 IR2 C17 C18 DOUB Y N 25 IR2 C19 C18 SING Y N 26 IR2 C19 C24 SING N N 27 IR2 C32 C31 DOUB Y N 28 IR2 C32 C33 SING Y N 29 IR2 C31 C30 SING Y N 30 IR2 C24 C33 DOUB Y N 31 IR2 C24 C25 SING Y N 32 IR2 C33 C28 SING Y N 33 IR2 C30 C29 DOUB Y N 34 IR2 C25 C26 DOUB Y N 35 IR2 C28 C29 SING Y N 36 IR2 C28 N27 DOUB Y N 37 IR2 C26 N27 SING Y N 38 IR2 C01 H1 SING N N 39 IR2 C01 H2 SING N N 40 IR2 C02 H3 SING N N 41 IR2 C02 H4 SING N N 42 IR2 C04 H5 SING N N 43 IR2 C04 H6 SING N N 44 IR2 C05 H7 SING N N 45 IR2 C05 H8 SING N N 46 IR2 C08 H9 SING N N 47 IR2 C09 H10 SING N N 48 IR2 C11 H11 SING N N 49 IR2 C12 H12 SING N N 50 IR2 C14 H13 SING N N 51 IR2 C17 H14 SING N N 52 IR2 C18 H15 SING N N 53 IR2 C20 H16 SING N N 54 IR2 C25 H17 SING N N 55 IR2 C26 H18 SING N N 56 IR2 C29 H19 SING N N 57 IR2 C30 H20 SING N N 58 IR2 C31 H21 SING N N 59 IR2 C32 H22 SING N N 60 # 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 IR2 InChI InChI 1.03 "InChI=1S/C27H22N4O2/c32-27-24-17-19(22-11-12-28-25-4-2-1-3-23(22)25)5-10-26(24)29-18-31(27)21-8-6-20(7-9-21)30-13-15-33-16-14-30/h1-12,17-18H,13-16H2" IR2 InChIKey InChI 1.03 MTDJGYWCNQTZLJ-UHFFFAOYSA-N IR2 SMILES_CANONICAL CACTVS 3.385 "O=C1N(C=Nc2ccc(cc12)c3ccnc4ccccc34)c5ccc(cc5)N6CCOCC6" IR2 SMILES CACTVS 3.385 "O=C1N(C=Nc2ccc(cc12)c3ccnc4ccccc34)c5ccc(cc5)N6CCOCC6" IR2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(ccn2)c3ccc4c(c3)C(=O)N(C=N4)c5ccc(cc5)N6CCOCC6" IR2 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(ccn2)c3ccc4c(c3)C(=O)N(C=N4)c5ccc(cc5)N6CCOCC6" # 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 IR2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-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 IR2 "Create component" 2018-05-15 EBI IR2 "Initial release" 2018-05-23 RCSB #