data_HOI # _chem_comp.id HOI _chem_comp.name "~{N}-[4-[[2-methoxy-5-[(2~{S})-5-oxidanyl-4-oxidanylidene-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]ethanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H29 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2022-05-26 _chem_comp.pdbx_modified_date 2022-08-12 _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 523.579 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HOI _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 7XW5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 HOI N1 N1 N 0 1 N N N 160.853 177.402 175.786 7.837 -1.173 -1.333 N1 HOI 1 HOI N3 N2 N 0 1 N N N 165.674 173.227 169.678 -3.590 0.237 -0.004 N3 HOI 2 HOI C4 C1 C 0 1 Y N N 160.535 176.164 173.718 6.220 0.403 -0.472 C4 HOI 3 HOI C5 C2 C 0 1 Y N N 160.731 175.992 172.339 4.908 0.790 -0.285 C5 HOI 4 HOI C6 C3 C 0 1 Y N N 161.414 176.969 171.602 3.875 -0.003 -0.763 C6 HOI 5 HOI C7 C4 C 0 1 Y N N 161.894 178.108 172.255 4.160 -1.187 -1.428 C7 HOI 6 HOI C8 C5 C 0 1 Y N N 161.698 178.276 173.636 5.471 -1.575 -1.616 C8 HOI 7 HOI C10 C6 C 0 1 Y N N 161.418 174.740 168.999 0.883 1.866 0.225 C10 HOI 8 HOI C13 C7 C 0 1 Y N N 162.645 172.398 168.048 -1.837 2.338 0.425 C13 HOI 9 HOI C15 C8 C 0 1 Y N N 162.610 174.273 169.579 -0.017 0.964 -0.309 C15 HOI 10 HOI C17 C9 C 0 1 Y N N 165.253 170.735 168.493 -1.707 -1.807 0.455 C17 HOI 11 HOI C20 C10 C 0 1 Y N N 166.497 170.064 166.080 -1.666 -3.099 2.913 C20 HOI 12 HOI C21 C11 C 0 1 Y N N 165.429 169.284 166.547 -0.700 -3.371 1.961 C21 HOI 13 HOI C22 C12 C 0 1 Y N N 164.819 169.621 167.765 -0.710 -2.723 0.738 C22 HOI 14 HOI C24 C13 C 0 1 N N N 165.805 174.587 170.242 -4.668 1.149 -0.393 C24 HOI 15 HOI C26 C14 C 0 1 Y N N 166.506 174.069 172.608 -5.349 0.529 -2.720 C26 HOI 16 HOI C28 C15 C 0 1 Y N N 165.637 175.335 174.497 -7.277 -0.828 -3.138 C28 HOI 17 HOI C1 C16 C 0 1 N N N 161.132 177.909 178.151 10.173 -1.411 -0.555 C1 HOI 18 HOI O1 O1 O 0 1 N N N 162.652 178.648 176.457 8.461 -0.257 0.589 O1 HOI 19 HOI C2 C17 C 0 1 N N N 161.633 178.041 176.726 8.763 -0.905 -0.391 C2 HOI 20 HOI N2 N3 N 0 1 N N N 164.667 171.103 169.679 -1.763 -1.132 -0.760 N2 HOI 21 HOI O2 O2 O 0 1 N N N 161.622 176.855 170.247 2.584 0.379 -0.578 O2 HOI 22 HOI C3 C18 C 0 1 Y N N 161.038 177.290 174.383 6.506 -0.782 -1.138 C3 HOI 23 HOI O3 O3 O 0 1 N N N 167.915 171.967 166.332 -3.615 -1.914 3.589 O3 HOI 24 HOI O4 O4 O 0 1 N N N 167.606 173.373 168.471 -4.757 -0.476 1.753 O4 HOI 25 HOI O5 O5 O 0 1 N N N 159.489 174.213 167.715 1.305 3.903 1.379 O5 HOI 26 HOI C9 C19 C 0 1 N N N 160.777 176.066 169.385 2.364 1.609 0.116 C9 HOI 27 HOI C11 C20 C 0 1 Y N N 160.781 173.938 168.050 0.422 3.011 0.858 C11 HOI 28 HOI C12 C21 C 0 1 Y N N 161.415 172.806 167.531 -0.942 3.246 0.957 C12 HOI 29 HOI C14 C22 C 0 1 Y N N 163.228 173.082 169.139 -1.375 1.200 -0.209 C14 HOI 30 HOI C16 C23 C 0 1 N N S 164.428 172.522 169.930 -2.355 0.211 -0.788 C16 HOI 31 HOI C18 C24 C 0 1 Y N N 166.259 171.536 167.998 -2.699 -1.526 1.417 C18 HOI 32 HOI C19 C25 C 0 1 Y N N 166.908 171.190 166.806 -2.670 -2.179 2.653 C19 HOI 33 HOI C23 C26 C 0 1 N N N 166.582 172.773 168.736 -3.751 -0.558 1.073 C23 HOI 34 HOI C25 C27 C 0 1 Y N N 165.643 174.744 171.746 -5.590 0.454 -1.361 C25 HOI 35 HOI C27 C28 C 0 1 Y N N 166.516 174.379 173.975 -6.194 -0.109 -3.609 C27 HOI 36 HOI C29 C29 C 0 1 Y N N 164.755 175.997 173.643 -7.521 -0.899 -1.779 C29 HOI 37 HOI C30 C30 C 0 1 Y N N 164.773 175.716 172.271 -6.676 -0.260 -0.891 C30 HOI 38 HOI C31 C31 C 0 1 N N N 158.557 173.126 167.688 0.760 5.060 2.016 C31 HOI 39 HOI H1 H1 H 0 1 N N N 160.036 176.951 176.146 8.093 -1.633 -2.148 H1 HOI 40 HOI H2 H2 H 0 1 N N N 159.988 175.417 174.275 7.024 1.023 -0.104 H2 HOI 41 HOI H3 H3 H 0 1 N N N 160.356 175.107 171.846 4.686 1.711 0.233 H3 HOI 42 HOI H4 H4 H 0 1 N N N 162.420 178.865 171.693 3.355 -1.804 -1.799 H4 HOI 43 HOI H5 H5 H 0 1 N N N 162.058 179.169 174.125 5.693 -2.497 -2.134 H5 HOI 44 HOI H6 H6 H 0 1 N N N 163.156 171.553 167.611 -2.899 2.520 0.502 H6 HOI 45 HOI H7 H7 H 0 1 N N N 163.064 174.838 170.380 0.341 0.074 -0.806 H7 HOI 46 HOI H8 H8 H 0 1 N N N 167.001 169.797 165.163 -1.642 -3.613 3.863 H8 HOI 47 HOI H9 H9 H 0 1 N N N 165.081 168.435 165.977 0.075 -4.091 2.176 H9 HOI 48 HOI H10 H10 H 0 1 N N N 164.008 169.016 168.144 0.049 -2.943 0.002 H10 HOI 49 HOI H11 H11 H 0 1 N N N 166.807 174.958 169.978 -5.230 1.447 0.493 H11 HOI 50 HOI H12 H12 H 0 1 N N N 165.043 175.218 169.761 -4.243 2.034 -0.868 H12 HOI 51 HOI H13 H13 H 0 1 N N N 167.167 173.307 172.222 -4.503 1.090 -3.089 H13 HOI 52 HOI H14 H14 H 0 1 N N N 165.642 175.559 175.554 -7.938 -1.326 -3.832 H14 HOI 53 HOI H15 H15 H 0 1 N N N 161.821 178.430 178.832 10.253 -1.968 -1.489 H15 HOI 54 HOI H16 H16 H 0 1 N N N 160.130 178.356 178.230 10.862 -0.567 -0.576 H16 HOI 55 HOI H17 H17 H 0 1 N N N 161.081 176.845 178.425 10.424 -2.064 0.280 H17 HOI 56 HOI H18 H18 H 0 1 N N N 163.781 170.642 169.725 -1.426 -1.543 -1.571 H18 HOI 57 HOI H19 H19 H 0 1 N N N 168.087 172.672 166.945 -3.384 -1.192 4.189 H19 HOI 58 HOI H20 H20 H 0 1 N N N 160.573 176.640 168.469 2.835 2.424 -0.433 H20 HOI 59 HOI H21 H21 H 0 1 N N N 159.831 175.862 169.908 2.796 1.546 1.114 H21 HOI 60 HOI H22 H22 H 0 1 N N N 160.953 172.247 166.730 -1.303 4.135 1.452 H22 HOI 61 HOI H23 H23 H 0 1 N N N 164.186 172.637 170.997 -2.576 0.487 -1.819 H23 HOI 62 HOI H24 H24 H 0 1 N N N 167.209 173.875 174.632 -6.009 -0.047 -4.671 H24 HOI 63 HOI H25 H25 H 0 1 N N N 164.061 176.724 174.038 -8.373 -1.452 -1.411 H25 HOI 64 HOI H26 H26 H 0 1 N N N 164.110 176.253 171.608 -6.864 -0.320 0.171 H26 HOI 65 HOI H27 H27 H 0 1 N N N 157.563 173.501 167.403 1.570 5.687 2.388 H27 HOI 66 HOI H28 H28 H 0 1 N N N 158.890 172.376 166.955 0.164 5.623 1.298 H28 HOI 67 HOI H29 H29 H 0 1 N N N 158.503 172.665 168.685 0.128 4.752 2.849 H29 HOI 68 # 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 HOI C20 C21 SING Y N 1 HOI C20 C19 DOUB Y N 2 HOI O3 C19 SING N N 3 HOI C21 C22 DOUB Y N 4 HOI C19 C18 SING Y N 5 HOI C12 C13 DOUB Y N 6 HOI C12 C11 SING Y N 7 HOI C31 O5 SING N N 8 HOI O5 C11 SING N N 9 HOI C22 C17 SING Y N 10 HOI C18 C17 DOUB Y N 11 HOI C18 C23 SING N N 12 HOI C13 C14 SING Y N 13 HOI C11 C10 DOUB Y N 14 HOI O4 C23 DOUB N N 15 HOI C17 N2 SING N N 16 HOI C23 N3 SING N N 17 HOI C10 C9 SING N N 18 HOI C10 C15 SING Y N 19 HOI C14 C15 DOUB Y N 20 HOI C14 C16 SING N N 21 HOI C9 O2 SING N N 22 HOI N3 C16 SING N N 23 HOI N3 C24 SING N N 24 HOI N2 C16 SING N N 25 HOI C24 C25 SING N N 26 HOI O2 C6 SING N N 27 HOI C6 C7 DOUB Y N 28 HOI C6 C5 SING Y N 29 HOI C25 C30 DOUB Y N 30 HOI C25 C26 SING Y N 31 HOI C7 C8 SING Y N 32 HOI C30 C29 SING Y N 33 HOI C5 C4 DOUB Y N 34 HOI C26 C27 DOUB Y N 35 HOI C8 C3 DOUB Y N 36 HOI C29 C28 DOUB Y N 37 HOI C4 C3 SING Y N 38 HOI C27 C28 SING Y N 39 HOI C3 N1 SING N N 40 HOI N1 C2 SING N N 41 HOI O1 C2 DOUB N N 42 HOI C2 C1 SING N N 43 HOI N1 H1 SING N N 44 HOI C4 H2 SING N N 45 HOI C5 H3 SING N N 46 HOI C7 H4 SING N N 47 HOI C8 H5 SING N N 48 HOI C13 H6 SING N N 49 HOI C15 H7 SING N N 50 HOI C20 H8 SING N N 51 HOI C21 H9 SING N N 52 HOI C22 H10 SING N N 53 HOI C24 H11 SING N N 54 HOI C24 H12 SING N N 55 HOI C26 H13 SING N N 56 HOI C28 H14 SING N N 57 HOI C1 H15 SING N N 58 HOI C1 H16 SING N N 59 HOI C1 H17 SING N N 60 HOI N2 H18 SING N N 61 HOI O3 H19 SING N N 62 HOI C9 H20 SING N N 63 HOI C9 H21 SING N N 64 HOI C12 H22 SING N N 65 HOI C16 H23 SING N N 66 HOI C27 H24 SING N N 67 HOI C29 H25 SING N N 68 HOI C30 H26 SING N N 69 HOI C31 H27 SING N N 70 HOI C31 H28 SING N N 71 HOI C31 H29 SING N N 72 # 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 HOI InChI InChI 1.03 "InChI=1S/C31H29N3O5/c1-20(35)32-24-12-14-25(15-13-24)39-19-23-17-22(11-16-28(23)38-2)30-33-26-9-6-10-27(36)29(26)31(37)34(30)18-21-7-4-3-5-8-21/h3-17,30,33,36H,18-19H2,1-2H3,(H,32,35)/t30-/m0/s1" HOI InChIKey InChI 1.03 JRVXFGNCHKHBPA-PMERELPUSA-N HOI SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1COc2ccc(NC(C)=O)cc2)[C@H]3Nc4cccc(O)c4C(=O)N3Cc5ccccc5" HOI SMILES CACTVS 3.385 "COc1ccc(cc1COc2ccc(NC(C)=O)cc2)[CH]3Nc4cccc(O)c4C(=O)N3Cc5ccccc5" HOI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1)OCc2cc(ccc2OC)[C@H]3Nc4cccc(c4C(=O)N3Cc5ccccc5)O" HOI SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1)OCc2cc(ccc2OC)C3Nc4cccc(c4C(=O)N3Cc5ccccc5)O" # _pdbx_chem_comp_identifier.comp_id HOI _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[4-[[2-methoxy-5-[(2~{S})-5-oxidanyl-4-oxidanylidene-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HOI "Create component" 2022-05-26 PDBJ HOI "Initial release" 2022-08-17 RCSB #