data_3Z1 # _chem_comp.id 3Z1 _chem_comp.name "2-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H22 F3 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-11 _chem_comp.pdbx_modified_date 2015-01-23 _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 481.470 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3Z1 _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 4X7J _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 3Z1 C19 C1 C 0 1 N N N 30.714 6.782 -4.636 9.611 2.923 -1.144 C19 3Z1 1 3Z1 N18 N1 N 0 1 N N N 29.894 7.996 -4.454 9.122 1.958 -0.156 N18 3Z1 2 3Z1 C16 C2 C 0 1 Y N N 29.271 8.291 -3.302 7.848 1.434 -0.273 C16 3Z1 3 3Z1 N17 N2 N 0 1 Y N N 29.200 7.401 -2.287 7.433 0.571 0.634 N17 3Z1 4 3Z1 N15 N3 N 0 1 Y N N 28.707 9.508 -3.168 7.087 1.824 -1.294 N15 3Z1 5 3Z1 C14 C3 C 0 1 Y N N 28.080 9.871 -2.055 5.866 1.361 -1.460 C14 3Z1 6 3Z1 C13 C4 C 0 1 Y N N 27.988 8.977 -0.990 5.367 0.433 -0.526 C13 3Z1 7 3Z1 C9 C5 C 0 1 Y N N 27.332 9.329 0.196 4.079 -0.106 -0.634 C9 3Z1 8 3Z1 C12 C6 C 0 1 Y N N 28.572 7.721 -1.136 6.205 0.044 0.552 C12 3Z1 9 3Z1 C10 C7 C 0 1 Y N N 28.499 6.805 -0.090 5.731 -0.877 1.500 C10 3Z1 10 3Z1 C11 C8 C 0 1 Y N N 27.845 7.152 1.093 4.477 -1.389 1.380 C11 3Z1 11 3Z1 C8 C9 C 0 1 Y N N 27.259 8.411 1.249 3.643 -1.015 0.314 C8 3Z1 12 3Z1 C1 C10 C 0 1 Y N N 26.595 8.713 2.455 2.281 -1.590 0.210 C1 3Z1 13 3Z1 C2 C11 C 0 1 Y N N 27.201 9.467 3.478 1.158 -0.764 0.340 C2 3Z1 14 3Z1 N20 N4 N 0 1 N N N 28.445 9.933 3.333 1.313 0.596 0.566 N20 3Z1 15 3Z1 C6 C12 C 0 1 Y N N 25.288 8.231 2.642 2.114 -2.952 -0.022 C6 3Z1 16 3Z1 C7 C13 C 0 1 N N N 24.575 7.411 1.552 3.322 -3.841 -0.168 C7 3Z1 17 3Z1 C5 C14 C 0 1 Y N N 24.594 8.496 3.827 0.845 -3.493 -0.120 C5 3Z1 18 3Z1 C4 C15 C 0 1 Y N N 25.194 9.246 4.834 -0.269 -2.692 0.011 C4 3Z1 19 3Z1 C3 C16 C 0 1 Y N N 26.501 9.721 4.674 -0.125 -1.320 0.239 C3 3Z1 20 3Z1 C21 C17 C 0 1 N N N 27.112 10.561 5.815 -1.317 -0.463 0.374 C21 3Z1 21 3Z1 O22 O1 O 0 1 N N N 28.092 11.276 5.618 -1.191 0.743 0.470 O22 3Z1 22 3Z1 N23 N5 N 0 1 N N N 26.473 10.458 6.986 -2.546 -1.015 0.390 N23 3Z1 23 3Z1 C24 C18 C 0 1 Y N N 26.694 11.180 8.096 -3.682 -0.196 0.425 C24 3Z1 24 3Z1 C29 C19 C 0 1 Y N N 27.583 12.261 8.139 -4.834 -0.577 -0.250 C29 3Z1 25 3Z1 C25 C20 C 0 1 Y N N 25.936 10.878 9.226 -3.658 0.994 1.140 C25 3Z1 26 3Z1 C26 C21 C 0 1 Y N N 26.090 11.618 10.396 -4.778 1.801 1.174 C26 3Z1 27 3Z1 C27 C22 C 0 1 Y N N 26.990 12.690 10.441 -5.927 1.423 0.495 C27 3Z1 28 3Z1 O30 O2 O 0 1 N N N 27.149 13.413 11.591 -7.029 2.218 0.529 O30 3Z1 29 3Z1 C31 C23 C 0 1 N N N 25.949 14.039 12.071 -6.933 3.428 1.283 C31 3Z1 30 3Z1 C28 C24 C 0 1 Y N N 27.744 13.008 9.308 -5.953 0.231 -0.215 C28 3Z1 31 3Z1 C32 C25 C 0 1 N N N 28.733 14.182 9.359 -7.204 -0.182 -0.948 C32 3Z1 32 3Z1 F34 F1 F 0 1 N N N 28.061 15.294 9.601 -6.988 -1.409 -1.584 F34 3Z1 33 3Z1 F35 F2 F 0 1 N N N 29.377 14.323 8.204 -8.258 -0.308 -0.037 F35 3Z1 34 3Z1 F33 F3 F 0 1 N N N 29.604 13.987 10.340 -7.526 0.789 -1.903 F33 3Z1 35 3Z1 H1 H1 H 0 1 N N N 31.118 6.762 -5.659 10.627 3.222 -0.888 H1 3Z1 36 3Z1 H2 H2 H 0 1 N N N 31.544 6.789 -3.914 9.604 2.465 -2.133 H2 3Z1 37 3Z1 H3 H3 H 0 1 N N N 30.091 5.891 -4.470 8.964 3.801 -1.145 H3 3Z1 38 3Z1 H4 H4 H 0 1 N N N 30.499 8.769 -4.646 9.692 1.687 0.581 H4 3Z1 39 3Z1 H5 H5 H 0 1 N N N 27.643 10.855 -1.976 5.260 1.687 -2.293 H5 3Z1 40 3Z1 H6 H6 H 0 1 N N N 26.884 10.306 0.297 3.432 0.186 -1.447 H6 3Z1 41 3Z1 H7 H7 H 0 1 N N N 28.948 5.828 -0.194 6.362 -1.178 2.323 H7 3Z1 42 3Z1 H8 H8 H 0 1 N N N 27.791 6.437 1.900 4.119 -2.096 2.114 H8 3Z1 43 3Z1 H9 H9 H 0 1 N N N 28.709 10.442 4.153 2.198 0.965 0.712 H9 3Z1 44 3Z1 H10 H10 H 0 1 N N N 29.074 9.167 3.199 0.537 1.178 0.577 H10 3Z1 45 3Z1 H11 H11 H 0 1 N N N 24.781 6.341 1.703 3.609 -4.228 0.809 H11 3Z1 46 3Z1 H12 H12 H 0 1 N N N 23.491 7.587 1.611 3.083 -4.672 -0.832 H12 3Z1 47 3Z1 H13 H13 H 0 1 N N N 24.943 7.719 0.562 4.148 -3.266 -0.588 H13 3Z1 48 3Z1 H14 H14 H 0 1 N N N 23.591 8.118 3.961 0.726 -4.551 -0.300 H14 3Z1 49 3Z1 H15 H15 H 0 1 N N N 24.650 9.462 5.741 -1.256 -3.124 -0.067 H15 3Z1 50 3Z1 H16 H16 H 0 1 N N N 25.752 9.767 7.040 -2.645 -1.980 0.377 H16 3Z1 51 3Z1 H17 H17 H 0 1 N N N 28.151 12.520 7.258 -4.854 -1.504 -0.803 H17 3Z1 52 3Z1 H18 H18 H 0 1 N N N 25.225 10.066 9.194 -2.763 1.289 1.669 H18 3Z1 53 3Z1 H19 H19 H 0 1 N N N 25.513 11.364 11.273 -4.759 2.727 1.730 H19 3Z1 54 3Z1 H20 H20 H 0 1 N N N 26.169 14.596 12.994 -6.711 3.191 2.324 H20 3Z1 55 3Z1 H21 H21 H 0 1 N N N 25.567 14.732 11.307 -6.137 4.049 0.874 H21 3Z1 56 3Z1 H22 H22 H 0 1 N N N 25.192 13.269 12.279 -7.879 3.967 1.228 H22 3Z1 57 # 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 3Z1 C19 N18 SING N N 1 3Z1 N18 C16 SING N N 2 3Z1 C16 N15 DOUB Y N 3 3Z1 C16 N17 SING Y N 4 3Z1 N15 C14 SING Y N 5 3Z1 N17 C12 DOUB Y N 6 3Z1 C14 C13 DOUB Y N 7 3Z1 C12 C13 SING Y N 8 3Z1 C12 C10 SING Y N 9 3Z1 C13 C9 SING Y N 10 3Z1 C10 C11 DOUB Y N 11 3Z1 C9 C8 DOUB Y N 12 3Z1 C11 C8 SING Y N 13 3Z1 C8 C1 SING N N 14 3Z1 C7 C6 SING N N 15 3Z1 C1 C6 DOUB Y N 16 3Z1 C1 C2 SING Y N 17 3Z1 C6 C5 SING Y N 18 3Z1 N20 C2 SING N N 19 3Z1 C2 C3 DOUB Y N 20 3Z1 C5 C4 DOUB Y N 21 3Z1 C3 C4 SING Y N 22 3Z1 C3 C21 SING N N 23 3Z1 O22 C21 DOUB N N 24 3Z1 C21 N23 SING N N 25 3Z1 N23 C24 SING N N 26 3Z1 C24 C29 DOUB Y N 27 3Z1 C24 C25 SING Y N 28 3Z1 C29 C28 SING Y N 29 3Z1 F35 C32 SING N N 30 3Z1 C25 C26 DOUB Y N 31 3Z1 C28 C32 SING N N 32 3Z1 C28 C27 DOUB Y N 33 3Z1 C32 F34 SING N N 34 3Z1 C32 F33 SING N N 35 3Z1 C26 C27 SING Y N 36 3Z1 C27 O30 SING N N 37 3Z1 O30 C31 SING N N 38 3Z1 C19 H1 SING N N 39 3Z1 C19 H2 SING N N 40 3Z1 C19 H3 SING N N 41 3Z1 N18 H4 SING N N 42 3Z1 C14 H5 SING N N 43 3Z1 C9 H6 SING N N 44 3Z1 C10 H7 SING N N 45 3Z1 C11 H8 SING N N 46 3Z1 N20 H9 SING N N 47 3Z1 N20 H10 SING N N 48 3Z1 C7 H11 SING N N 49 3Z1 C7 H12 SING N N 50 3Z1 C7 H13 SING N N 51 3Z1 C5 H14 SING N N 52 3Z1 C4 H15 SING N N 53 3Z1 N23 H16 SING N N 54 3Z1 C29 H17 SING N N 55 3Z1 C25 H18 SING N N 56 3Z1 C26 H19 SING N N 57 3Z1 C31 H20 SING N N 58 3Z1 C31 H21 SING N N 59 3Z1 C31 H22 SING N N 60 # 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 3Z1 SMILES ACDLabs 12.01 "FC(F)(F)c1cc(ccc1OC)NC(=O)c4ccc(c(c3cc2c(nc(nc2)NC)cc3)c4N)C" 3Z1 InChI InChI 1.03 "InChI=1S/C25H22F3N5O2/c1-13-4-7-17(23(34)32-16-6-9-20(35-3)18(11-16)25(26,27)28)22(29)21(13)14-5-8-19-15(10-14)12-31-24(30-2)33-19/h4-12H,29H2,1-3H3,(H,32,34)(H,30,31,33)" 3Z1 InChIKey InChI 1.03 NYVUSSXLPQHLMH-UHFFFAOYSA-N 3Z1 SMILES_CANONICAL CACTVS 3.385 "CNc1ncc2cc(ccc2n1)c3c(C)ccc(c3N)C(=O)Nc4ccc(OC)c(c4)C(F)(F)F" 3Z1 SMILES CACTVS 3.385 "CNc1ncc2cc(ccc2n1)c3c(C)ccc(c3N)C(=O)Nc4ccc(OC)c(c4)C(F)(F)F" 3Z1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c(c1c2ccc3c(c2)cnc(n3)NC)N)C(=O)Nc4ccc(c(c4)C(F)(F)F)OC" 3Z1 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c(c1c2ccc3c(c2)cnc(n3)NC)N)C(=O)Nc4ccc(c(c4)C(F)(F)F)OC" # 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 3Z1 "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide" 3Z1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-azanyl-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]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 3Z1 "Create component" 2014-12-11 RCSB 3Z1 "Initial release" 2015-01-28 RCSB #