data_94C # _chem_comp.id 94C _chem_comp.name "1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 Cl F2 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-14 _chem_comp.pdbx_modified_date 2018-04-13 _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 416.852 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 94C _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 5YXZ _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 94C C25 C1 C 0 1 Y N N 9.362 12.810 4.750 6.180 0.851 1.407 C25 94C 1 94C C26 C2 C 0 1 Y N N 10.115 11.658 4.684 6.848 1.083 0.219 C26 94C 2 94C C24 C3 C 0 1 Y N N 7.985 12.739 4.776 4.853 0.470 1.394 C24 94C 3 94C C27 C4 C 0 1 Y N N 9.475 10.439 4.641 6.194 0.935 -0.990 C27 94C 4 94C C19 C5 C 0 1 Y N N 3.808 11.270 5.938 0.438 0.543 0.176 C19 94C 5 94C C5 C6 C 0 1 Y N N 1.791 12.017 2.549 -0.563 -3.419 -0.011 C5 94C 6 94C C18 C7 C 0 1 Y N N 3.088 11.522 4.784 0.078 -0.808 0.112 C18 94C 7 94C C23 C8 C 0 1 Y N N 7.330 11.525 4.736 4.185 0.324 0.180 C23 94C 8 94C C22 C9 C 0 1 Y N N 5.883 11.508 4.768 2.759 -0.084 0.159 C22 94C 9 94C C3 C10 C 0 1 Y N N 3.771 11.772 3.604 1.081 -1.808 0.071 C3 94C 10 94C C28 C11 C 0 1 Y N N 8.097 10.380 4.667 4.865 0.554 -1.017 C28 94C 11 94C C2 C12 C 0 1 Y N N 5.152 11.760 3.625 2.431 -1.430 0.096 C2 94C 12 94C C20 C13 C 0 1 Y N N 5.187 11.264 5.933 1.754 0.894 0.194 C20 94C 13 94C C7 C14 C 0 1 Y N N 1.697 11.530 4.768 -1.276 -1.221 0.086 C7 94C 14 94C C14 C15 C 0 1 N N N -4.013 9.004 9.193 -8.481 0.877 -0.879 C14 94C 15 94C C13 C16 C 0 1 N N N -2.856 9.947 8.979 -6.976 0.857 -1.152 C13 94C 16 94C C12 C17 C 0 1 N N N -1.628 9.243 8.543 -6.229 0.780 0.154 C12 94C 17 94C C9 C18 C 0 1 N N N 1.338 10.025 6.577 -3.125 -0.474 1.325 C9 94C 18 94C C17 C19 C 0 1 N N N -0.495 11.435 5.725 -3.114 -0.363 -1.097 C17 94C 19 94C C10 C20 C 0 1 N N N 0.156 9.148 6.912 -4.133 0.677 1.423 C10 94C 20 94C C16 C21 C 0 1 N N N -1.254 11.183 7.014 -4.120 0.792 -1.099 C16 94C 21 94C N4 N1 N 0 1 Y N N 3.123 12.026 2.462 0.707 -3.095 0.010 N4 94C 22 94C N6 N2 N 0 1 Y N N 1.041 11.787 3.627 -1.535 -2.520 0.025 N6 94C 23 94C N8 N3 N 0 1 N N N 0.942 11.278 5.943 -2.299 -0.297 0.123 N8 94C 24 94C N11 N4 N 0 1 N N N -0.906 9.887 7.558 -4.881 0.751 0.159 N11 94C 25 94C O15 O1 O 0 1 N N N -1.304 8.173 9.042 -6.840 0.746 1.201 O15 94C 26 94C F29 F1 F 0 1 N N N 7.516 9.172 4.624 4.226 0.409 -2.198 F29 94C 27 94C F1 F2 F 0 1 N N N 5.813 12.000 2.473 3.402 -2.368 0.057 F1 94C 28 94C CL CL1 CL 0 0 N N N 6.035 10.944 7.406 2.193 2.572 0.273 CL 94C 29 94C H1 H1 H 0 1 N N N 9.852 13.772 4.781 6.698 0.964 2.348 H1 94C 30 94C H2 H2 H 0 1 N N N 11.194 11.710 4.666 7.886 1.381 0.235 H2 94C 31 94C H3 H3 H 0 1 N N N 7.408 13.651 4.829 4.334 0.285 2.323 H3 94C 32 94C H4 H4 H 0 1 N N N 10.053 9.528 4.587 6.722 1.113 -1.915 H4 94C 33 94C H5 H5 H 0 1 N N N 3.280 11.074 6.860 -0.326 1.306 0.206 H5 94C 34 94C H6 H6 H 0 1 N N N 1.255 12.221 1.634 -0.829 -4.464 -0.060 H6 94C 35 94C H7 H7 H 0 1 N N N -4.897 9.574 9.515 -8.766 -0.032 -0.350 H7 94C 36 94C H8 H8 H 0 1 N N N -4.237 8.480 8.252 -8.727 1.745 -0.268 H8 94C 37 94C H9 H9 H 0 1 N N N -3.749 8.270 9.968 -9.021 0.932 -1.824 H9 94C 38 94C H10 H10 H 0 1 N N N -2.647 10.470 9.924 -6.729 -0.012 -1.763 H10 94C 39 94C H11 H11 H 0 1 N N N -3.136 10.680 8.208 -6.690 1.766 -1.682 H11 94C 40 94C H12 H12 H 0 1 N N N 2.001 9.477 5.891 -2.487 -0.475 2.209 H12 94C 41 94C H13 H13 H 0 1 N N N 1.881 10.256 7.506 -3.660 -1.422 1.263 H13 94C 42 94C H14 H14 H 0 1 N N N -0.700 12.458 5.378 -3.649 -1.312 -1.127 H14 94C 43 94C H15 H15 H 0 1 N N N -0.827 10.716 4.962 -2.467 -0.283 -1.971 H15 94C 44 94C H16 H16 H 0 1 N N N -0.233 8.708 5.982 -4.822 0.491 2.247 H16 94C 45 94C H17 H17 H 0 1 N N N 0.490 8.345 7.586 -3.602 1.614 1.590 H17 94C 46 94C H18 H18 H 0 1 N N N -0.997 11.964 7.745 -3.589 1.741 -1.174 H18 94C 47 94C H19 H19 H 0 1 N N N -2.335 11.213 6.810 -4.802 0.683 -1.943 H19 94C 48 # 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 94C N4 C5 DOUB Y N 1 94C N4 C3 SING Y N 2 94C F1 C2 SING N N 3 94C C5 N6 SING Y N 4 94C C3 C2 DOUB Y N 5 94C C3 C18 SING Y N 6 94C C2 C22 SING Y N 7 94C N6 C7 DOUB Y N 8 94C F29 C28 SING N N 9 94C C27 C28 DOUB Y N 10 94C C27 C26 SING Y N 11 94C C28 C23 SING Y N 12 94C C26 C25 DOUB Y N 13 94C C23 C22 SING N N 14 94C C23 C24 DOUB Y N 15 94C C25 C24 SING Y N 16 94C C22 C20 DOUB Y N 17 94C C7 C18 SING Y N 18 94C C7 N8 SING N N 19 94C C18 C19 DOUB Y N 20 94C C17 N8 SING N N 21 94C C17 C16 SING N N 22 94C C20 C19 SING Y N 23 94C C20 CL SING N N 24 94C N8 C9 SING N N 25 94C C9 C10 SING N N 26 94C C10 N11 SING N N 27 94C C16 N11 SING N N 28 94C N11 C12 SING N N 29 94C C12 C13 SING N N 30 94C C12 O15 DOUB N N 31 94C C13 C14 SING N N 32 94C C25 H1 SING N N 33 94C C26 H2 SING N N 34 94C C24 H3 SING N N 35 94C C27 H4 SING N N 36 94C C19 H5 SING N N 37 94C C5 H6 SING N N 38 94C C14 H7 SING N N 39 94C C14 H8 SING N N 40 94C C14 H9 SING N N 41 94C C13 H10 SING N N 42 94C C13 H11 SING N N 43 94C C9 H12 SING N N 44 94C C9 H13 SING N N 45 94C C17 H14 SING N N 46 94C C17 H15 SING N N 47 94C C10 H16 SING N N 48 94C C10 H17 SING N N 49 94C C16 H18 SING N N 50 94C C16 H19 SING N N 51 # 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 94C InChI InChI 1.03 "InChI=1S/C21H19ClF2N4O/c1-2-17(29)27-7-9-28(10-8-27)21-14-11-15(22)18(13-5-3-4-6-16(13)23)19(24)20(14)25-12-26-21/h3-6,11-12H,2,7-10H2,1H3" 94C InChIKey InChI 1.03 YGUHAAHXXMAGAS-UHFFFAOYSA-N 94C SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4F" 94C SMILES CACTVS 3.385 "CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4F" 94C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4ccccc4F)Cl" 94C SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4ccccc4F)Cl" # 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 94C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-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 94C "Create component" 2017-12-14 PDBJ 94C "Initial release" 2018-04-18 RCSB #