data_OHY # _chem_comp.id OHY _chem_comp.name "6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H30 Cl F N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-25 _chem_comp.pdbx_modified_date 2019-12-20 _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 549.036 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OHY _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 6PGP _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 OHY C29 C1 C 0 1 N N N 5.907 0.271 -12.914 3.376 -2.095 -2.503 C29 OHY 1 OHY C28 C2 C 0 1 N N N 4.484 -0.181 -13.218 2.399 -2.941 -1.682 C28 OHY 2 OHY C30 C3 C 0 1 N N N 4.436 -1.011 -14.516 2.312 -4.345 -2.283 C30 OHY 3 OHY C11 C4 C 0 1 Y N N 3.598 1.076 -13.331 2.887 -3.033 -0.260 C11 OHY 4 OHY C12 C5 C 0 1 Y N N 3.844 2.060 -14.299 4.124 -3.585 0.013 C12 OHY 5 OHY C13 C6 C 0 1 Y N N 3.030 3.185 -14.365 4.573 -3.670 1.318 C13 OHY 6 OHY C14 C7 C 0 1 Y N N 1.978 3.359 -13.473 3.785 -3.202 2.355 C14 OHY 7 OHY C15 C8 C 0 1 Y N N 1.739 2.385 -12.507 2.548 -2.649 2.089 C15 OHY 8 OHY C10 C9 C 0 1 Y N N 2.547 1.252 -12.441 2.097 -2.558 0.778 C10 OHY 9 OHY N2 N1 N 0 1 N N N 2.256 0.308 -11.433 0.845 -1.993 0.505 N2 OHY 10 OHY C2 C10 C 0 1 Y N N 2.713 0.480 -10.113 0.739 -0.634 0.265 C2 OHY 11 OHY C3 C11 C 0 1 Y N N 3.501 1.583 -9.776 1.845 0.199 0.287 C3 OHY 12 OHY C9 C12 C 0 1 N N N 1.461 -0.789 -11.746 -0.250 -2.773 0.471 C9 OHY 13 OHY O1 O1 O 0 1 N N N 1.060 -0.928 -12.905 -0.122 -3.967 0.683 O1 OHY 14 OHY N1 N2 N 0 1 N N N 1.147 -1.690 -10.804 -1.468 -2.299 0.217 N1 OHY 15 OHY C8 C13 C 0 1 N N N 1.564 -1.569 -9.528 -1.682 -1.014 -0.022 C8 OHY 16 OHY N3 N3 N 0 1 N N N 1.181 -2.593 -8.652 -2.946 -0.550 -0.281 N3 OHY 17 OHY C24 C14 C 0 1 N N N 2.094 -3.013 -7.579 -3.901 -1.368 -1.042 C24 OHY 18 OHY C23 C15 C 0 1 N N N 2.061 -4.514 -7.355 -5.177 -1.534 -0.207 C23 OHY 19 OHY C21 C16 C 0 1 N N N -0.037 -3.385 -8.953 -3.372 0.771 0.202 C21 OHY 20 OHY C22 C17 C 0 1 N N N -0.479 -4.256 -7.788 -4.649 0.600 1.034 C22 OHY 21 OHY N4 N4 N 0 1 N N N 0.659 -4.985 -7.169 -5.602 -0.211 0.271 N4 OHY 22 OHY C25 C18 C 0 1 N N N 0.437 -6.074 -6.433 -6.844 0.245 0.016 C25 OHY 23 OHY O3 O2 O 0 1 N N N 1.380 -6.680 -5.924 -7.623 -0.439 -0.613 O3 OHY 24 OHY C26 C19 C 0 1 N N N -0.989 -6.590 -6.241 -7.265 1.604 0.513 C26 OHY 25 OHY C27 C20 C 0 1 N N N -1.163 -7.909 -6.992 -8.710 1.876 0.091 C27 OHY 26 OHY C1 C21 C 0 1 Y N N 2.363 -0.469 -9.152 -0.535 -0.097 -0.007 C1 OHY 27 OHY C6 C22 C 0 1 Y N N 2.829 -0.281 -7.855 -0.682 1.269 -0.253 C6 OHY 28 OHY C5 C23 C 0 1 Y N N 3.611 0.829 -7.521 0.413 2.085 -0.229 C5 OHY 29 OHY CL1 CL1 CL 0 0 N N N 4.136 0.994 -5.889 0.230 3.783 -0.535 CL1 OHY 30 OHY C4 C24 C 0 1 Y N N 3.966 1.781 -8.482 1.683 1.560 0.039 C4 OHY 31 OHY C7 C25 C 0 1 Y N N 4.769 2.910 -8.221 2.861 2.457 0.062 C7 OHY 32 OHY C20 C26 C 0 1 Y N N 6.129 2.763 -7.896 3.590 2.688 -1.106 C20 OHY 33 OHY F1 F1 F 0 1 N N N 6.692 1.545 -7.787 3.222 2.093 -2.262 F1 OHY 34 OHY C19 C27 C 0 1 Y N N 6.927 3.883 -7.650 4.688 3.527 -1.079 C19 OHY 35 OHY C18 C28 C 0 1 Y N N 6.394 5.160 -7.751 5.067 4.139 0.103 C18 OHY 36 OHY C17 C29 C 0 1 Y N N 5.052 5.322 -8.086 4.352 3.917 1.265 C17 OHY 37 OHY C16 C30 C 0 1 Y N N 4.252 4.204 -8.329 3.246 3.083 1.252 C16 OHY 38 OHY O2 O3 O 0 1 N N N 2.951 4.390 -8.660 2.541 2.869 2.393 O2 OHY 39 OHY H1 H1 H 0 1 N N N 5.915 0.860 -11.985 3.023 -2.029 -3.532 H1 OHY 40 OHY H2 H2 H 0 1 N N N 6.554 -0.611 -12.794 3.438 -1.095 -2.074 H2 OHY 41 OHY H3 H3 H 0 1 N N N 6.280 0.890 -13.743 4.362 -2.560 -2.486 H3 OHY 42 OHY H4 H4 H 0 1 N N N 4.118 -0.800 -12.386 1.414 -2.477 -1.699 H4 OHY 43 OHY H5 H5 H 0 1 N N N 5.075 -1.899 -14.408 3.298 -4.810 -2.267 H5 OHY 44 OHY H6 H6 H 0 1 N N N 3.400 -1.326 -14.711 1.616 -4.948 -1.699 H6 OHY 45 OHY H7 H7 H 0 1 N N N 4.798 -0.399 -15.356 1.959 -4.279 -3.313 H7 OHY 46 OHY H8 H8 H 0 1 N N N 4.664 1.944 -14.992 4.741 -3.951 -0.794 H8 OHY 47 OHY H9 H9 H 0 1 N N N 3.218 3.934 -15.120 5.540 -4.102 1.528 H9 OHY 48 OHY H10 H10 H 0 1 N N N 1.354 4.239 -13.529 4.138 -3.270 3.373 H10 OHY 49 OHY H11 H11 H 0 1 N N N 0.925 2.508 -11.807 1.934 -2.285 2.899 H11 OHY 50 OHY H12 H12 H 0 1 N N N 3.755 2.301 -10.542 2.825 -0.203 0.495 H12 OHY 51 OHY H13 H13 H 0 1 N N N 3.118 -2.717 -7.849 -4.141 -0.871 -1.982 H13 OHY 52 OHY H14 H14 H 0 1 N N N 1.801 -2.509 -6.646 -3.466 -2.347 -1.243 H14 OHY 53 OHY H15 H15 H 0 1 N N N 2.500 -5.020 -8.228 -5.964 -1.970 -0.824 H15 OHY 54 OHY H16 H16 H 0 1 N N N 2.647 -4.759 -6.457 -4.976 -2.184 0.645 H16 OHY 55 OHY H17 H17 H 0 1 N N N -0.854 -2.692 -9.203 -2.587 1.204 0.822 H17 OHY 56 OHY H18 H18 H 0 1 N N N 0.171 -4.033 -9.817 -3.573 1.424 -0.647 H18 OHY 57 OHY H19 H19 H 0 1 N N N -0.947 -3.617 -7.025 -4.411 0.100 1.972 H19 OHY 58 OHY H20 H20 H 0 1 N N N -1.213 -4.989 -8.153 -5.086 1.578 1.238 H20 OHY 59 OHY H21 H21 H 0 1 N N N -1.702 -5.849 -6.632 -7.192 1.632 1.600 H21 OHY 60 OHY H22 H22 H 0 1 N N N -1.179 -6.751 -5.170 -6.612 2.365 0.085 H22 OHY 61 OHY H23 H23 H 0 1 N N N -2.190 -8.278 -6.852 -9.363 1.115 0.519 H23 OHY 62 OHY H24 H24 H 0 1 N N N -0.974 -7.748 -8.064 -9.015 2.859 0.451 H24 OHY 63 OHY H25 H25 H 0 1 N N N -0.450 -8.650 -6.601 -8.783 1.848 -0.996 H25 OHY 64 OHY H26 H26 H 0 1 N N N 2.583 -1.005 -7.093 -1.659 1.680 -0.462 H26 OHY 65 OHY H27 H27 H 0 1 N N N 7.965 3.754 -7.380 5.252 3.706 -1.982 H27 OHY 66 OHY H28 H28 H 0 1 N N N 7.017 6.024 -7.571 5.926 4.793 0.118 H28 OHY 67 OHY H29 H29 H 0 1 N N N 4.630 6.313 -8.158 4.654 4.398 2.184 H29 OHY 68 OHY H30 H30 H 0 1 N N N 2.762 5.320 -8.691 2.856 2.120 2.916 H30 OHY 69 # # 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 OHY C30 C28 SING N N 1 OHY C13 C12 DOUB Y N 2 OHY C13 C14 SING Y N 3 OHY C12 C11 SING Y N 4 OHY C14 C15 DOUB Y N 5 OHY C11 C28 SING N N 6 OHY C11 C10 DOUB Y N 7 OHY C28 C29 SING N N 8 OHY O1 C9 DOUB N N 9 OHY C15 C10 SING Y N 10 OHY C10 N2 SING N N 11 OHY C9 N2 SING N N 12 OHY C9 N1 SING N N 13 OHY N2 C2 SING N N 14 OHY N1 C8 DOUB N N 15 OHY C2 C3 DOUB Y N 16 OHY C2 C1 SING Y N 17 OHY C3 C4 SING Y N 18 OHY C8 C1 SING N N 19 OHY C8 N3 SING N N 20 OHY C1 C6 DOUB Y N 21 OHY C21 N3 SING N N 22 OHY C21 C22 SING N N 23 OHY O2 C16 SING N N 24 OHY N3 C24 SING N N 25 OHY C4 C7 SING N N 26 OHY C4 C5 DOUB Y N 27 OHY C16 C7 DOUB Y N 28 OHY C16 C17 SING Y N 29 OHY C7 C20 SING Y N 30 OHY C17 C18 DOUB Y N 31 OHY C20 F1 SING N N 32 OHY C20 C19 DOUB Y N 33 OHY C6 C5 SING Y N 34 OHY C22 N4 SING N N 35 OHY C18 C19 SING Y N 36 OHY C24 C23 SING N N 37 OHY C5 CL1 SING N N 38 OHY C23 N4 SING N N 39 OHY N4 C25 SING N N 40 OHY C27 C26 SING N N 41 OHY C25 C26 SING N N 42 OHY C25 O3 DOUB N N 43 OHY C29 H1 SING N N 44 OHY C29 H2 SING N N 45 OHY C29 H3 SING N N 46 OHY C28 H4 SING N N 47 OHY C30 H5 SING N N 48 OHY C30 H6 SING N N 49 OHY C30 H7 SING N N 50 OHY C12 H8 SING N N 51 OHY C13 H9 SING N N 52 OHY C14 H10 SING N N 53 OHY C15 H11 SING N N 54 OHY C3 H12 SING N N 55 OHY C24 H13 SING N N 56 OHY C24 H14 SING N N 57 OHY C23 H15 SING N N 58 OHY C23 H16 SING N N 59 OHY C21 H17 SING N N 60 OHY C21 H18 SING N N 61 OHY C22 H19 SING N N 62 OHY C22 H20 SING N N 63 OHY C26 H21 SING N N 64 OHY C26 H22 SING N N 65 OHY C27 H23 SING N N 66 OHY C27 H24 SING N N 67 OHY C27 H25 SING N N 68 OHY C6 H26 SING N N 69 OHY C19 H27 SING N N 70 OHY C18 H28 SING N N 71 OHY C17 H29 SING N N 72 OHY O2 H30 SING N N 73 # # 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 OHY SMILES ACDLabs 12.01 "CC(C)c1c(cccc1)N3c2cc(c(cc2C(=NC3=O)N4CCN(CC4)C(CC)=O)Cl)c5c(F)cccc5O" OHY InChI InChI 1.03 "InChI=1S/C30H30ClFN4O3/c1-4-27(38)34-12-14-35(15-13-34)29-21-16-22(31)20(28-23(32)9-7-11-26(28)37)17-25(21)36(30(39)33-29)24-10-6-5-8-19(24)18(2)3/h5-11,16-18,37H,4,12-15H2,1-3H3" OHY InChIKey InChI 1.03 OCTKIXILUUVPLP-UHFFFAOYSA-N OHY SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CCN(CC1)C2=NC(=O)N(c3ccccc3C(C)C)c4cc(c(Cl)cc24)c5c(O)cccc5F" OHY SMILES CACTVS 3.385 "CCC(=O)N1CCN(CC1)C2=NC(=O)N(c3ccccc3C(C)C)c4cc(c(Cl)cc24)c5c(O)cccc5F" OHY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN(CC1)C2=NC(=O)N(c3c2cc(c(c3)c4c(cccc4F)O)Cl)c5ccccc5C(C)C" OHY SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN(CC1)C2=NC(=O)N(c3c2cc(c(c3)c4c(cccc4F)O)Cl)c5ccccc5C(C)C" # # 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 OHY "SYSTEMATIC NAME" ACDLabs 12.01 "6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one" OHY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-chloranyl-7-(2-fluoranyl-6-oxidanyl-phenyl)-4-(4-propanoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-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 OHY "Create component" 2019-06-25 RCSB OHY "Initial release" 2019-12-25 RCSB ##