data_O2H # _chem_comp.id O2H _chem_comp.name "~{N}-(4,4-dimethyl-2-propyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H32 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-21 _chem_comp.pdbx_modified_date 2020-05-22 _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 540.610 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O2H _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 6XVB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 O2H C1 C1 C 0 1 N N N -19.687 28.196 33.249 -8.983 2.362 0.981 C1 O2H 1 O2H C2 C2 C 0 1 N N N -19.072 29.297 32.779 -7.845 3.033 0.208 C2 O2H 2 O2H C3 C3 C 0 1 N N N -18.009 30.052 33.389 -6.774 2.016 -0.093 C3 O2H 3 O2H O4 O1 O 0 1 N N N -9.604 35.165 38.727 0.758 -3.868 1.488 O4 O2H 4 O2H C7 C4 C 0 1 Y N N -15.018 32.562 36.478 -3.975 -2.001 -0.461 C7 O2H 5 O2H C8 C5 C 0 1 Y N N -14.914 32.236 35.131 -3.705 -0.641 -0.586 C8 O2H 6 O2H C9 C6 C 0 1 Y N N -15.918 31.506 34.501 -4.694 0.277 -0.330 C9 O2H 7 O2H C10 C7 C 0 1 N N N -15.823 31.161 33.063 -4.440 1.759 -0.454 C10 O2H 8 O2H C11 C8 C 0 1 N N N -14.562 30.386 32.730 -3.417 2.016 -1.562 C11 O2H 9 O2H C12 C9 C 0 1 N N N -15.932 32.398 32.188 -3.911 2.305 0.874 C12 O2H 10 O2H C13 C10 C 0 1 N N N -13.091 34.144 36.688 -1.673 -2.596 -0.570 C13 O2H 11 O2H C14 C11 C 0 1 N N N -12.233 34.756 37.778 -0.587 -3.559 -0.975 C14 O2H 12 O2H C15 C12 C 0 1 Y N N -11.414 35.956 37.387 0.760 -2.939 -0.708 C15 O2H 13 O2H C16 C13 C 0 1 Y N N -10.117 36.112 37.887 1.369 -3.128 0.524 C16 O2H 14 O2H C19 C14 C 0 1 Y N N -11.287 37.925 36.197 2.525 -1.666 -1.463 C19 O2H 15 O2H C20 C15 C 0 1 Y N N -8.077 39.145 35.601 4.473 0.132 -0.069 C20 O2H 16 O2H C21 C16 C 0 1 Y N N -7.449 37.964 35.273 3.323 0.900 -0.139 C21 O2H 17 O2H C22 C17 C 0 1 Y N N -6.230 38.037 34.612 3.418 2.285 -0.134 C22 O2H 18 O2H C24 C18 C 0 1 Y N N -7.481 40.391 35.268 5.713 0.803 0.012 C24 O2H 19 O2H C27 C19 C 0 1 Y N N -6.179 42.755 34.550 8.125 2.167 0.167 C27 O2H 20 O2H C30 C20 C 0 1 N N N -8.313 35.418 39.288 1.451 -4.015 2.729 C30 O2H 21 O2H O1 O2 O 0 1 N N N -12.931 34.413 35.500 -1.382 -1.513 -0.109 O1 O2H 22 O2H N1 N1 N 0 1 N N N -14.022 33.294 37.163 -2.968 -2.938 -0.720 N1 O2H 23 O2H C6 C21 C 0 1 Y N N -16.137 32.158 37.201 -5.241 -2.430 -0.080 C6 O2H 24 O2H C5 C22 C 0 1 Y N N -17.144 31.434 36.584 -6.238 -1.511 0.178 C5 O2H 25 O2H C4 C23 C 0 1 Y N N -17.047 31.101 35.229 -5.971 -0.150 0.055 C4 O2H 26 O2H N N2 N 0 1 N N N -18.090 30.371 34.658 -6.935 0.792 0.308 N O2H 27 O2H O O3 O 0 1 N N N -16.963 30.381 32.548 -5.679 2.400 -0.776 O O2H 28 O2H C C24 C 0 1 N N N -20.624 28.268 34.420 -10.070 3.394 1.286 C O2H 29 O2H N2 N3 N 0 1 Y N N -11.992 36.848 36.563 1.347 -2.227 -1.649 N2 O2H 30 O2H C18 C25 C 0 1 Y N N -10.002 38.146 36.634 3.196 -1.804 -0.256 C18 O2H 31 O2H C17 C26 C 0 1 Y N N -9.416 37.236 37.492 2.612 -2.552 0.761 C17 O2H 32 O2H O2 O4 O 0 1 N N N -9.295 39.276 36.251 4.410 -1.222 -0.072 O2 O2H 33 O2H C25 C27 C 0 1 Y N N -8.054 41.661 35.566 6.921 0.093 0.091 C25 O2H 34 O2H C26 C28 C 0 1 Y N N -7.410 42.813 35.208 8.100 0.768 0.167 C26 O2H 35 O2H O3 O5 O 0 1 N N N -5.615 43.960 34.232 9.315 2.817 0.244 O3 O2H 36 O2H C29 C29 C 0 1 N N N -4.265 43.960 33.725 10.491 2.009 0.321 C29 O2H 37 O2H C28 C30 C 0 1 Y N N -5.583 41.551 34.244 6.957 2.891 0.092 C28 O2H 38 O2H C23 C31 C 0 1 Y N N -6.231 40.345 34.599 5.727 2.219 0.012 C23 O2H 39 O2H N3 N4 N 0 1 Y N N -5.614 39.161 34.279 4.576 2.898 -0.064 N3 O2H 40 O2H H1 H1 H 0 1 N N N -20.267 27.781 32.411 -9.405 1.557 0.380 H1 O2H 41 O2H H2 H2 H 0 1 N N N -18.891 27.490 33.530 -8.596 1.954 1.915 H2 O2H 42 O2H H3 H3 H 0 1 N N N -18.671 28.994 31.800 -8.232 3.441 -0.726 H3 O2H 43 O2H H4 H4 H 0 1 N N N -19.882 30.027 32.634 -7.423 3.838 0.809 H4 O2H 44 O2H H5 H5 H 0 1 N N N -14.048 32.551 34.569 -2.720 -0.309 -0.881 H5 O2H 45 O2H H6 H6 H 0 1 N N N -14.499 29.495 33.372 -3.802 1.635 -2.508 H6 O2H 46 O2H H7 H7 H 0 1 N N N -14.590 30.077 31.675 -3.236 3.087 -1.648 H7 O2H 47 O2H H8 H8 H 0 1 N N N -13.683 31.025 32.902 -2.483 1.508 -1.319 H8 O2H 48 O2H H9 H9 H 0 1 N N N -15.131 33.105 32.450 -2.980 1.798 1.130 H9 O2H 49 O2H H10 H10 H 0 1 N N N -15.835 32.109 31.131 -3.728 3.375 0.780 H10 O2H 50 O2H H11 H11 H 0 1 N N N -16.910 32.876 32.349 -4.647 2.129 1.658 H11 O2H 51 O2H H12 H12 H 0 1 N N N -12.900 35.058 38.599 -0.685 -4.479 -0.400 H12 O2H 52 O2H H13 H13 H 0 1 N N N -11.540 33.979 38.135 -0.679 -3.784 -2.038 H13 O2H 53 O2H H14 H14 H 0 1 N N N -11.743 38.646 35.535 2.974 -1.090 -2.260 H14 O2H 54 O2H H15 H15 H 0 1 N N N -7.891 37.011 35.522 2.355 0.423 -0.197 H15 O2H 55 O2H H16 H16 H 0 1 N N N -5.748 37.107 34.350 2.514 2.874 -0.189 H16 O2H 56 O2H H17 H17 H 0 1 N N N -8.025 34.580 39.940 0.855 -4.626 3.407 H17 O2H 57 O2H H18 H18 H 0 1 N N N -7.576 35.523 38.478 2.412 -4.499 2.553 H18 O2H 58 O2H H19 H19 H 0 1 N N N -8.345 36.346 39.877 1.615 -3.033 3.173 H19 O2H 59 O2H H20 H20 H 0 1 N N N -14.006 33.160 38.154 -3.203 -3.835 -1.006 H20 O2H 60 O2H H21 H21 H 0 1 N N N -16.220 32.410 38.248 -5.445 -3.486 0.015 H21 O2H 61 O2H H22 H22 H 0 1 N N N -18.009 31.125 37.152 -7.221 -1.846 0.475 H22 O2H 62 O2H H23 H23 H 0 1 N N N -21.015 27.264 34.640 -10.880 2.916 1.837 H23 O2H 63 O2H H24 H24 H 0 1 N N N -20.084 28.651 35.298 -9.647 4.199 1.888 H24 O2H 64 O2H H25 H25 H 0 1 N N N -21.459 28.942 34.180 -10.456 3.802 0.352 H25 O2H 65 O2H H26 H26 H 0 1 N N N -8.412 37.402 37.854 3.109 -2.678 1.711 H26 O2H 66 O2H H27 H27 H 0 1 N N N -9.003 41.714 36.078 6.915 -0.987 0.092 H27 O2H 67 O2H H28 H28 H 0 1 N N N -7.855 43.771 35.435 9.027 0.218 0.228 H28 O2H 68 O2H H29 H29 H 0 1 N N N -3.951 44.993 33.516 10.558 1.379 -0.566 H29 O2H 69 O2H H30 H30 H 0 1 N N N -3.592 43.517 34.474 11.370 2.652 0.377 H30 O2H 70 O2H H31 H31 H 0 1 N N N -4.222 43.369 32.798 10.443 1.381 1.210 H31 O2H 71 O2H H32 H32 H 0 1 N N N -4.629 41.528 33.738 6.988 3.971 0.093 H32 O2H 72 # # 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 O2H C12 C10 SING N N 1 O2H O C10 SING N N 2 O2H O C3 SING N N 3 O2H C11 C10 SING N N 4 O2H C2 C1 SING N N 5 O2H C2 C3 SING N N 6 O2H C10 C9 SING N N 7 O2H C1 C SING N N 8 O2H C3 N DOUB N N 9 O2H C29 O3 SING N N 10 O2H O3 C27 SING N N 11 O2H C28 C27 DOUB Y N 12 O2H C28 C23 SING Y N 13 O2H N3 C23 DOUB Y N 14 O2H N3 C22 SING Y N 15 O2H C9 C8 DOUB Y N 16 O2H C9 C4 SING Y N 17 O2H C27 C26 SING Y N 18 O2H C23 C24 SING Y N 19 O2H C22 C21 DOUB Y N 20 O2H N C4 SING N N 21 O2H C8 C7 SING Y N 22 O2H C26 C25 DOUB Y N 23 O2H C4 C5 DOUB Y N 24 O2H C24 C25 SING Y N 25 O2H C24 C20 DOUB Y N 26 O2H C21 C20 SING Y N 27 O2H O1 C13 DOUB N N 28 O2H C20 O2 SING N N 29 O2H C19 N2 DOUB Y N 30 O2H C19 C18 SING Y N 31 O2H O2 C18 SING N N 32 O2H C7 N1 SING N N 33 O2H C7 C6 DOUB Y N 34 O2H N2 C15 SING Y N 35 O2H C5 C6 SING Y N 36 O2H C18 C17 DOUB Y N 37 O2H C13 N1 SING N N 38 O2H C13 C14 SING N N 39 O2H C15 C14 SING N N 40 O2H C15 C16 DOUB Y N 41 O2H C17 C16 SING Y N 42 O2H C16 O4 SING N N 43 O2H O4 C30 SING N N 44 O2H C1 H1 SING N N 45 O2H C1 H2 SING N N 46 O2H C2 H3 SING N N 47 O2H C2 H4 SING N N 48 O2H C8 H5 SING N N 49 O2H C11 H6 SING N N 50 O2H C11 H7 SING N N 51 O2H C11 H8 SING N N 52 O2H C12 H9 SING N N 53 O2H C12 H10 SING N N 54 O2H C12 H11 SING N N 55 O2H C14 H12 SING N N 56 O2H C14 H13 SING N N 57 O2H C19 H14 SING N N 58 O2H C21 H15 SING N N 59 O2H C22 H16 SING N N 60 O2H C30 H17 SING N N 61 O2H C30 H18 SING N N 62 O2H C30 H19 SING N N 63 O2H N1 H20 SING N N 64 O2H C6 H21 SING N N 65 O2H C5 H22 SING N N 66 O2H C H23 SING N N 67 O2H C H24 SING N N 68 O2H C H25 SING N N 69 O2H C17 H26 SING N N 70 O2H C25 H27 SING N N 71 O2H C26 H28 SING N N 72 O2H C29 H29 SING N N 73 O2H C29 H30 SING N N 74 O2H C29 H31 SING N N 75 O2H C28 H32 SING N N 76 # # 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 O2H InChI InChI 1.03 "InChI=1S/C31H32N4O5/c1-6-7-30-35-24-11-8-19(14-23(24)31(2,3)40-30)34-29(36)17-26-28(38-5)16-21(18-33-26)39-27-12-13-32-25-15-20(37-4)9-10-22(25)27/h8-16,18H,6-7,17H2,1-5H3,(H,34,36)" O2H InChIKey InChI 1.03 WBUHTZNBWYBTSN-UHFFFAOYSA-N O2H SMILES_CANONICAL CACTVS 3.385 "CCCC1=Nc2ccc(NC(=O)Cc3ncc(Oc4ccnc5cc(OC)ccc45)cc3OC)cc2C(C)(C)O1" O2H SMILES CACTVS 3.385 "CCCC1=Nc2ccc(NC(=O)Cc3ncc(Oc4ccnc5cc(OC)ccc45)cc3OC)cc2C(C)(C)O1" O2H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC1=Nc2ccc(cc2C(O1)(C)C)NC(=O)Cc3c(cc(cn3)Oc4ccnc5c4ccc(c5)OC)OC" O2H SMILES "OpenEye OEToolkits" 2.0.7 "CCCC1=Nc2ccc(cc2C(O1)(C)C)NC(=O)Cc3c(cc(cn3)Oc4ccnc5c4ccc(c5)OC)OC" # _pdbx_chem_comp_identifier.comp_id O2H _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}-(4,4-dimethyl-2-propyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]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 O2H "Create component" 2020-01-21 PDBE O2H "Initial release" 2020-05-27 RCSB ##