data_42Q # _chem_comp.id 42Q _chem_comp.name "1-{2-fluoro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[3-(trifluoromethyl)phenyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H15 F4 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-09-08 _chem_comp.pdbx_modified_date 2011-10-28 _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 445.370 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 42Q _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 3VHE _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 42Q C1 C1 C 0 1 Y N N -20.678 2.539 -14.185 -6.655 1.273 -0.842 C1 42Q 1 42Q N2 N2 N 0 1 Y N N -21.727 3.478 -14.057 -6.132 1.362 -2.067 N2 42Q 2 42Q C3 C3 C 0 1 Y N N -22.985 2.890 -13.692 -4.903 0.954 -2.297 C3 42Q 3 42Q N4 N4 N 0 1 Y N N -23.122 1.497 -13.487 -4.138 0.445 -1.348 N4 42Q 4 42Q C5 C5 C 0 1 Y N N -22.018 0.626 -13.641 -4.576 0.319 -0.100 C5 42Q 5 42Q C6 C6 C 0 1 Y N N -20.798 1.144 -13.982 -5.874 0.737 0.199 C6 42Q 6 42Q N8 N8 N 0 1 Y N N -19.529 0.586 -14.197 -6.643 0.760 1.339 N8 42Q 7 42Q C9 C9 C 0 1 Y N N -18.696 1.611 -14.509 -7.870 1.286 1.059 C9 42Q 8 42Q C10 C10 C 0 1 Y N N -19.354 2.817 -14.513 -7.939 1.622 -0.243 C10 42Q 9 42Q C11 C11 C 0 1 N N N -19.169 -0.834 -14.103 -6.209 0.290 2.657 C11 42Q 10 42Q O17 O17 O 0 1 N N N -22.130 -0.760 -13.481 -3.779 -0.206 0.863 O17 42Q 11 42Q C18 C18 C 0 1 Y N N -23.289 -1.209 -12.827 -2.563 -0.687 0.492 C18 42Q 12 42Q C19 C19 C 0 1 Y N N -23.163 -1.830 -11.521 -1.520 0.190 0.233 C19 42Q 13 42Q C20 C20 C 0 1 Y N N -24.306 -2.419 -10.889 -0.283 -0.298 -0.143 C20 42Q 14 42Q C21 C21 C 0 1 Y N N -25.580 -2.378 -11.567 -0.083 -1.666 -0.262 C21 42Q 15 42Q C22 C22 C 0 1 Y N N -25.694 -1.752 -12.858 -1.129 -2.545 -0.002 C22 42Q 16 42Q C23 C23 C 0 1 Y N N -24.582 -1.169 -13.498 -2.364 -2.056 0.380 C23 42Q 17 42Q N27 N27 N 0 1 N N N -26.679 -2.951 -11.004 1.172 -2.161 -0.644 N27 42Q 18 42Q C28 C28 C 0 1 N N N -26.974 -2.778 -9.705 2.289 -1.468 -0.347 C28 42Q 19 42Q N29 N29 N 0 1 N N N -28.075 -3.503 -9.294 3.500 -1.988 -0.628 N29 42Q 20 42Q C30 C30 C 0 1 Y N N -28.516 -3.597 -7.981 4.660 -1.311 -0.236 C30 42Q 21 42Q O31 O31 O 0 1 N N N -26.322 -2.040 -8.963 2.204 -0.373 0.175 O31 42Q 22 42Q F34 F34 F 0 1 N N N -26.909 -1.763 -13.412 -0.936 -3.878 -0.117 F34 42Q 23 42Q C35 C35 C 0 1 Y N N -29.382 -4.708 -7.621 5.775 -2.026 0.182 C35 42Q 24 42Q C36 C36 C 0 1 Y N N -29.910 -4.840 -6.285 6.919 -1.355 0.567 C36 42Q 25 42Q C37 C37 C 0 1 Y N N -29.576 -3.865 -5.296 6.955 0.027 0.538 C37 42Q 26 42Q C38 C38 C 0 1 Y N N -28.700 -2.736 -5.629 5.846 0.741 0.122 C38 42Q 27 42Q C39 C39 C 0 1 Y N N -28.169 -2.605 -6.988 4.701 0.076 -0.271 C39 42Q 28 42Q C44 C44 C 0 1 N N N -28.319 -1.697 -4.540 5.890 2.247 0.092 C44 42Q 29 42Q F45 F45 F 0 1 N N N -28.814 -0.538 -4.904 7.145 2.687 0.525 F45 42Q 30 42Q F46 F46 F 0 1 N N N -26.999 -1.649 -4.465 5.664 2.694 -1.214 F46 42Q 31 42Q F47 F47 F 0 1 N N N -28.828 -2.077 -3.396 4.899 2.760 0.938 F47 42Q 32 42Q H3 H3 H 0 1 N N N -23.848 3.527 -13.571 -4.505 1.038 -3.297 H3 42Q 33 42Q H9 H9 H 0 1 N N N -17.645 1.493 -14.727 -8.667 1.418 1.776 H9 42Q 34 42Q H10 H10 H 0 1 N N N -18.929 3.786 -14.728 -8.785 2.064 -0.748 H10 42Q 35 42Q H11 H11 H 0 1 N N N -18.099 -0.957 -14.327 -5.748 1.113 3.203 H11 42Q 36 42Q H11A H11A H 0 0 N N N -19.375 -1.198 -13.085 -7.071 -0.078 3.214 H11A 42Q 37 42Q H11B H11B H 0 0 N N N -19.764 -1.411 -14.826 -5.485 -0.516 2.535 H11B 42Q 38 42Q H19 H19 H 0 1 N N N -22.204 -1.848 -11.024 -1.675 1.255 0.324 H19 42Q 39 42Q H20 H20 H 0 1 N N N -24.216 -2.887 -9.920 0.528 0.386 -0.345 H20 42Q 40 42Q H23 H23 H 0 1 N N N -24.686 -0.702 -14.466 -3.175 -2.738 0.586 H23 42Q 41 42Q HN27 HN27 H 0 0 N N N -27.281 -3.514 -11.571 1.236 -3.002 -1.122 HN27 42Q 42 42Q HN29 HN29 H 0 0 N N N -28.592 -3.996 -9.993 3.567 -2.832 -1.102 HN29 42Q 43 42Q H35 H35 H 0 1 N N N -29.634 -5.447 -8.367 5.747 -3.106 0.205 H35 42Q 44 42Q H36 H36 H 0 1 N N N -30.553 -5.670 -6.034 7.786 -1.911 0.893 H36 42Q 45 42Q H37 H37 H 0 1 N N N -29.971 -3.960 -4.295 7.850 0.549 0.841 H37 42Q 46 42Q H39 H39 H 0 1 N N N -27.526 -1.777 -7.245 3.838 0.635 -0.599 H39 42Q 47 # 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 42Q C1 N2 DOUB Y N 1 42Q C1 C6 SING Y N 2 42Q C1 C10 SING Y N 3 42Q N2 C3 SING Y N 4 42Q C3 N4 DOUB Y N 5 42Q N4 C5 SING Y N 6 42Q C5 C6 DOUB Y N 7 42Q C5 O17 SING N N 8 42Q C6 N8 SING Y N 9 42Q N8 C9 SING Y N 10 42Q N8 C11 SING N N 11 42Q C9 C10 DOUB Y N 12 42Q O17 C18 SING N N 13 42Q C18 C19 DOUB Y N 14 42Q C18 C23 SING Y N 15 42Q C19 C20 SING Y N 16 42Q C20 C21 DOUB Y N 17 42Q C21 C22 SING Y N 18 42Q C21 N27 SING N N 19 42Q C22 C23 DOUB Y N 20 42Q C22 F34 SING N N 21 42Q N27 C28 SING N N 22 42Q C28 N29 SING N N 23 42Q C28 O31 DOUB N N 24 42Q N29 C30 SING N N 25 42Q C30 C35 DOUB Y N 26 42Q C30 C39 SING Y N 27 42Q C35 C36 SING Y N 28 42Q C36 C37 DOUB Y N 29 42Q C37 C38 SING Y N 30 42Q C38 C39 DOUB Y N 31 42Q C38 C44 SING N N 32 42Q C44 F45 SING N N 33 42Q C44 F46 SING N N 34 42Q C44 F47 SING N N 35 42Q C3 H3 SING N N 36 42Q C9 H9 SING N N 37 42Q C10 H10 SING N N 38 42Q C11 H11 SING N N 39 42Q C11 H11A SING N N 40 42Q C11 H11B SING N N 41 42Q C19 H19 SING N N 42 42Q C20 H20 SING N N 43 42Q C23 H23 SING N N 44 42Q N27 HN27 SING N N 45 42Q N29 HN29 SING N N 46 42Q C35 H35 SING N N 47 42Q C36 H36 SING N N 48 42Q C37 H37 SING N N 49 42Q C39 H39 SING N N 50 # 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 42Q SMILES ACDLabs 12.01 "FC(F)(F)c1cc(ccc1)NC(=O)Nc4ccc(Oc2ncnc3c2n(cc3)C)cc4F" 42Q InChI InChI 1.03 "InChI=1S/C21H15F4N5O2/c1-30-8-7-17-18(30)19(27-11-26-17)32-14-5-6-16(15(22)10-14)29-20(31)28-13-4-2-3-12(9-13)21(23,24)25/h2-11H,1H3,(H2,28,29,31)" 42Q InChIKey InChI 1.03 TWOLOZGQZKJZKJ-UHFFFAOYSA-N 42Q SMILES_CANONICAL CACTVS 3.370 "Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c(F)c3)c12" 42Q SMILES CACTVS 3.370 "Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c(F)c3)c12" 42Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cn1ccc2c1c(ncn2)Oc3ccc(c(c3)F)NC(=O)Nc4cccc(c4)C(F)(F)F" 42Q SMILES "OpenEye OEToolkits" 1.7.2 "Cn1ccc2c1c(ncn2)Oc3ccc(c(c3)F)NC(=O)Nc4cccc(c4)C(F)(F)F" # 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 42Q "SYSTEMATIC NAME" ACDLabs 12.01 "1-{2-fluoro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[3-(trifluoromethyl)phenyl]urea" 42Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-[2-fluoranyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-phenyl]-3-[3-(trifluoromethyl)phenyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 42Q "Create component" 2011-09-08 PDBJ #