data_DZC # _chem_comp.id DZC _chem_comp.name "3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H25 F3 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-26 _chem_comp.pdbx_modified_date 2019-10-04 _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 518.533 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DZC _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 6KZC _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 DZC CAA C1 C 0 1 Y N N -3.809 -17.347 15.654 -9.831 -1.576 0.317 CAA DZC 1 DZC CAC C2 C 0 1 Y N N -2.675 -17.751 13.580 -10.359 0.401 -0.750 CAC DZC 2 DZC CAD C3 C 0 1 Y N N -3.900 -17.770 12.970 -8.991 0.725 -0.837 CAD DZC 3 DZC CAF C4 C 0 1 Y N N -5.065 -17.368 15.017 -8.506 -1.315 0.254 CAF DZC 4 DZC CAH C5 C 0 1 Y N N -5.650 -17.846 11.752 -7.035 1.599 -1.174 CAH DZC 5 DZC CAI C6 C 0 1 Y N N -5.953 -17.658 12.898 -6.830 0.387 -0.534 CAI DZC 6 DZC CAJ C7 C 0 1 N N N -7.380 -17.488 13.380 -5.570 -0.181 -0.160 CAJ DZC 7 DZC CAK C8 C 0 1 N N N -8.501 -17.338 13.781 -4.537 -0.647 0.147 CAK DZC 8 DZC CAL C9 C 0 1 Y N N -9.910 -17.125 14.292 -3.278 -1.216 0.521 CAL DZC 9 DZC CAM C10 C 0 1 Y N N -10.475 -17.952 15.247 -3.232 -2.457 1.166 CAM DZC 10 DZC CAN C11 C 0 1 Y N N -11.767 -17.699 15.681 -2.018 -3.005 1.528 CAN DZC 11 DZC CAO C12 C 0 1 Y N N -12.478 -16.614 15.161 -0.841 -2.335 1.256 CAO DZC 12 DZC CAP C13 C 0 1 Y N N -11.910 -15.791 14.197 -0.871 -1.095 0.613 CAP DZC 13 DZC CAQ C14 C 0 1 Y N N -10.600 -16.038 13.776 -2.091 -0.537 0.239 CAQ DZC 14 DZC CAR C15 C 0 1 N N N -9.879 -15.200 12.732 -2.131 0.800 -0.455 CAR DZC 15 DZC CAS C16 C 0 1 N N N -12.741 -14.590 13.720 0.390 -0.380 0.325 CAS DZC 16 DZC CAV C17 C 0 1 Y N N -15.028 -13.520 13.409 2.739 -0.133 0.605 CAV DZC 17 DZC CAW C18 C 0 1 Y N N -16.287 -13.499 13.949 3.944 -0.797 0.423 CAW DZC 18 DZC CAX C19 C 0 1 Y N N -17.161 -12.462 13.702 5.112 -0.070 0.241 CAX DZC 19 DZC CAY C20 C 0 1 Y N N -16.757 -11.398 12.900 5.072 1.319 0.241 CAY DZC 20 DZC CAZ C21 C 0 1 Y N N -15.462 -11.367 12.333 3.870 1.977 0.422 CAZ DZC 21 DZC NAB N1 N 0 1 Y N N -2.644 -17.539 14.932 -10.727 -0.724 -0.184 NAB DZC 22 DZC NAE N2 N 0 1 Y N N -5.077 -17.577 13.713 -8.071 -0.158 -0.325 NAE DZC 23 DZC NAG N3 N 0 1 Y N N -4.360 -17.974 11.519 -8.341 1.764 -1.342 NAG DZC 24 DZC NAT N4 N 0 1 N N N -14.184 -14.638 13.757 1.560 -0.862 0.789 NAT DZC 25 DZC OAU O1 O 0 1 N N N -12.165 -13.566 13.394 0.372 0.643 -0.332 OAU DZC 26 DZC CBA C22 C 0 1 Y N N -14.601 -12.452 12.612 2.706 1.256 0.609 CBA DZC 27 DZC CBB C23 C 0 1 N N N -15.010 -10.206 11.464 3.831 3.483 0.427 CBB DZC 28 DZC CBD C24 C 0 1 N N N -18.611 -11.347 14.871 6.971 -0.319 -1.195 CBD DZC 29 DZC CBE C25 C 0 1 N N N -19.088 -11.563 16.285 8.333 -1.007 -1.319 CBE DZC 30 DZC CBG C26 C 0 1 N N N -18.647 -13.694 16.266 7.503 -2.880 -0.029 CBG DZC 31 DZC CBH C27 C 0 1 N N N -18.797 -13.559 14.751 6.142 -2.191 0.094 CBH DZC 32 DZC CBI C28 C 0 1 N N N -18.727 -12.612 18.119 9.425 -3.163 -1.475 CBI DZC 33 DZC NBC N5 N 0 1 N N N -18.392 -12.442 14.213 6.327 -0.734 0.058 NBC DZC 34 DZC NBF N6 N 0 1 N N N -18.423 -12.538 16.855 8.147 -2.464 -1.283 NBF DZC 35 DZC FBJ F1 F 0 1 N N N -14.282 -9.366 12.214 2.517 3.914 0.637 FBJ DZC 36 DZC FBK F2 F 0 1 N N N -16.090 -9.565 10.993 4.650 3.967 1.452 FBK DZC 37 DZC FBL F3 F 0 1 N N N -14.255 -10.654 10.449 4.289 3.966 -0.804 FBL DZC 38 DZC H1 H1 H 0 1 N N N -3.754 -17.179 16.719 -10.170 -2.493 0.776 H1 DZC 39 DZC H2 H2 H 0 1 N N N -1.766 -17.898 13.015 -11.102 1.076 -1.148 H2 DZC 40 DZC H3 H3 H 0 1 N N N -5.980 -17.219 15.572 -7.795 -2.019 0.661 H3 DZC 41 DZC H4 H4 H 0 1 N N N -6.386 -17.906 10.964 -6.265 2.290 -1.483 H4 DZC 42 DZC H5 H5 H 0 1 N N N -9.916 -18.784 15.649 -4.148 -2.987 1.382 H5 DZC 43 DZC H6 H6 H 0 1 N N N -12.224 -18.340 16.421 -1.988 -3.963 2.026 H6 DZC 44 DZC H7 H7 H 0 1 N N N -13.479 -16.413 15.512 0.105 -2.771 1.542 H7 DZC 45 DZC H8 H8 H 0 1 N N N -9.330 -14.386 13.229 -1.962 0.661 -1.522 H8 DZC 46 DZC H9 H9 H 0 1 N N N -9.171 -15.834 12.178 -3.106 1.262 -0.299 H9 DZC 47 DZC H10 H10 H 0 1 N N N -10.614 -14.773 12.033 -1.354 1.446 -0.045 H10 DZC 48 DZC H11 H11 H 0 1 N N N -16.602 -14.314 14.583 3.973 -1.876 0.424 H11 DZC 49 DZC H12 H12 H 0 1 N N N -17.442 -10.585 12.708 5.980 1.885 0.099 H12 DZC 50 DZC H13 H13 H 0 1 N N N -14.622 -15.492 14.039 1.583 -1.714 1.252 H13 DZC 51 DZC H14 H14 H 0 1 N N N -13.601 -12.457 12.205 1.769 1.773 0.749 H14 DZC 52 DZC H15 H15 H 0 1 N N N -17.674 -10.772 14.907 7.109 0.762 -1.193 H15 DZC 53 DZC H16 H16 H 0 1 N N N -19.376 -10.768 14.333 6.342 -0.603 -2.039 H16 DZC 54 DZC H17 H17 H 0 1 N N N -18.938 -10.638 16.862 8.800 -0.723 -2.262 H17 DZC 55 DZC H18 H18 H 0 1 N N N -20.158 -11.816 16.270 8.971 -0.701 -0.490 H18 DZC 56 DZC H19 H19 H 0 1 N N N -19.573 -14.125 16.675 8.132 -2.595 0.814 H19 DZC 57 DZC H20 H20 H 0 1 N N N -17.804 -14.368 16.478 7.365 -3.961 -0.032 H20 DZC 58 DZC H21 H21 H 0 1 N N N -19.864 -13.675 14.512 5.503 -2.497 -0.734 H21 DZC 59 DZC H22 H22 H 0 1 N N N -18.226 -14.377 14.287 5.675 -2.476 1.037 H22 DZC 60 DZC H23 H23 H 0 1 N N N -18.536 -11.641 18.600 10.117 -2.879 -0.682 H23 DZC 61 DZC H24 H24 H 0 1 N N N -19.791 -12.871 18.226 9.259 -4.240 -1.444 H24 DZC 62 DZC H25 H25 H 0 1 N N N -18.111 -13.387 18.599 9.848 -2.888 -2.441 H25 DZC 63 # # 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 DZC FBL CBB SING N N 1 DZC FBK CBB SING N N 2 DZC CBB FBJ SING N N 3 DZC CBB CAZ SING N N 4 DZC NAG CAH SING Y N 5 DZC NAG CAD DOUB Y N 6 DZC CAH CAI DOUB Y N 7 DZC CAZ CBA DOUB Y N 8 DZC CAZ CAY SING Y N 9 DZC CBA CAV SING Y N 10 DZC CAR CAQ SING N N 11 DZC CAI CAJ SING N N 12 DZC CAI NAE SING Y N 13 DZC CAY CAX DOUB Y N 14 DZC CAD CAC SING Y N 15 DZC CAD NAE SING Y N 16 DZC CAJ CAK TRIP N N 17 DZC OAU CAS DOUB N N 18 DZC CAV NAT SING N N 19 DZC CAV CAW DOUB Y N 20 DZC CAC NAB DOUB Y N 21 DZC CAX CAW SING Y N 22 DZC CAX NBC SING N N 23 DZC NAE CAF SING Y N 24 DZC CAS NAT SING N N 25 DZC CAS CAP SING N N 26 DZC CAQ CAP DOUB Y N 27 DZC CAQ CAL SING Y N 28 DZC CAK CAL SING N N 29 DZC CAP CAO SING Y N 30 DZC NBC CBH SING N N 31 DZC NBC CBD SING N N 32 DZC CAL CAM DOUB Y N 33 DZC CBH CBG SING N N 34 DZC CBD CBE SING N N 35 DZC NAB CAA SING Y N 36 DZC CAF CAA DOUB Y N 37 DZC CAO CAN DOUB Y N 38 DZC CAM CAN SING Y N 39 DZC CBG NBF SING N N 40 DZC CBE NBF SING N N 41 DZC NBF CBI SING N N 42 DZC CAA H1 SING N N 43 DZC CAC H2 SING N N 44 DZC CAF H3 SING N N 45 DZC CAH H4 SING N N 46 DZC CAM H5 SING N N 47 DZC CAN H6 SING N N 48 DZC CAO H7 SING N N 49 DZC CAR H8 SING N N 50 DZC CAR H9 SING N N 51 DZC CAR H10 SING N N 52 DZC CAW H11 SING N N 53 DZC CAY H12 SING N N 54 DZC NAT H13 SING N N 55 DZC CBA H14 SING N N 56 DZC CBD H15 SING N N 57 DZC CBD H16 SING N N 58 DZC CBE H17 SING N N 59 DZC CBE H18 SING N N 60 DZC CBG H19 SING N N 61 DZC CBG H20 SING N N 62 DZC CBH H21 SING N N 63 DZC CBH H22 SING N N 64 DZC CBI H23 SING N N 65 DZC CBI H24 SING N N 66 DZC CBI H25 SING N N 67 # # 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 DZC InChI InChI 1.03 "InChI=1S/C28H25F3N6O/c1-19-20(6-7-23-17-33-26-18-32-8-9-37(23)26)4-3-5-25(19)27(38)34-22-14-21(28(29,30)31)15-24(16-22)36-12-10-35(2)11-13-36/h3-5,8-9,14-18H,10-13H2,1-2H3,(H,34,38)" DZC InChIKey InChI 1.03 MFTCKIGOHVOPIP-UHFFFAOYSA-N DZC SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2cc(NC(=O)c3cccc(C#Cc4cnc5cnccn45)c3C)cc(c2)C(F)(F)F" DZC SMILES CACTVS 3.385 "CN1CCN(CC1)c2cc(NC(=O)c3cccc(C#Cc4cnc5cnccn45)c3C)cc(c2)C(F)(F)F" DZC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1C(=O)Nc2cc(cc(c2)N3CCN(CC3)C)C(F)(F)F)C#Cc4cnc5n4ccnc5" DZC SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1C(=O)Nc2cc(cc(c2)N3CCN(CC3)C)C(F)(F)F)C#Cc4cnc5n4ccnc5" # _pdbx_chem_comp_identifier.comp_id DZC _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 "3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DZC "Create component" 2019-09-26 PDBJ DZC "Initial release" 2019-10-09 RCSB ##