data_DQ3 # _chem_comp.id DQ3 _chem_comp.name "5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 Cl N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-21 _chem_comp.pdbx_modified_date 2019-11-29 _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 354.833 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DQ3 _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 6KP2 _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 DQ3 C4 C1 C 0 1 Y N N 0.283 -6.241 57.419 1.733 -1.400 0.611 C4 DQ3 1 DQ3 C5 C2 C 0 1 Y N N -0.252 -5.410 58.386 2.503 -0.514 -0.139 C5 DQ3 2 DQ3 C6 C3 C 0 1 Y N N -1.156 -4.396 57.971 3.782 -0.929 -0.554 C6 DQ3 3 DQ3 N1 N1 N 0 1 Y N N -1.474 -4.249 56.633 4.204 -2.142 -0.216 N1 DQ3 4 DQ3 N3 N2 N 0 1 Y N N -0.094 -6.061 56.086 2.229 -2.590 0.910 N3 DQ3 5 DQ3 CAL C4 C 0 1 Y N N 0.792 -4.533 60.383 1.807 1.793 0.501 CAL DQ3 6 DQ3 CAK C5 C 0 1 Y N N 1.154 -4.648 61.759 1.327 3.044 0.167 CAK DQ3 7 DQ3 CL CL1 CL 0 0 N N N 2.057 -3.333 62.477 1.108 4.246 1.400 CL DQ3 8 DQ3 CAM C6 C 0 1 Y N N 0.888 -5.770 62.482 1.022 3.342 -1.151 CAM DQ3 9 DQ3 CAO C7 C 0 1 Y N N 0.209 -6.813 61.848 1.196 2.389 -2.138 CAO DQ3 10 DQ3 CAN C8 C 0 1 Y N N -0.144 -6.690 60.484 1.674 1.135 -1.815 CAN DQ3 11 DQ3 CAI C9 C 0 1 Y N N 0.102 -5.542 59.754 1.988 0.831 -0.491 CAI DQ3 12 DQ3 NAG N3 N 0 1 N N N -1.663 -3.559 58.904 4.587 -0.088 -1.301 NAG DQ3 13 DQ3 C2 C10 C 0 1 Y N N -0.918 -5.071 55.689 3.436 -2.951 0.499 C2 DQ3 14 DQ3 NAH N4 N 0 1 N N N -1.236 -4.926 54.406 3.912 -4.206 0.836 NAH DQ3 15 DQ3 CAJ C11 C 0 1 N N N 1.188 -7.359 57.692 0.356 -1.007 1.081 CAJ DQ3 16 DQ3 CAP C12 C 0 1 N N N 2.506 -7.121 57.045 -0.673 -1.382 0.013 CAP DQ3 17 DQ3 CAR C13 C 0 1 N N N 3.398 -6.127 57.806 -2.058 -0.898 0.448 CAR DQ3 18 DQ3 OAS O1 O 0 1 N N N 3.691 -6.640 59.083 -3.020 -1.249 -0.549 OAS DQ3 19 DQ3 CAT C14 C 0 1 Y N N 4.671 -5.865 59.726 -4.310 -0.889 -0.316 CAT DQ3 20 DQ3 CAV C15 C 0 1 Y N N 5.849 -5.472 59.105 -4.641 -0.207 0.845 CAV DQ3 21 DQ3 CAU C16 C 0 1 Y N N 6.855 -4.754 59.754 -5.953 0.159 1.080 CAU DQ3 22 DQ3 CAW C17 C 0 1 Y N N 6.666 -4.383 61.067 -6.935 -0.155 0.158 CAW DQ3 23 DQ3 CAY C18 C 0 1 Y N N 5.493 -4.751 61.705 -6.606 -0.836 -1.000 CAY DQ3 24 DQ3 CAX C19 C 0 1 Y N N 4.512 -5.513 61.051 -5.295 -1.198 -1.242 CAX DQ3 25 DQ3 H1 H1 H 0 1 N N N 1.063 -3.645 59.831 2.045 1.561 1.529 H1 DQ3 26 DQ3 H2 H2 H 0 1 N N N 1.193 -5.851 63.515 0.647 4.321 -1.408 H2 DQ3 27 DQ3 H3 H3 H 0 1 N N N -0.045 -7.708 62.396 0.956 2.626 -3.164 H3 DQ3 28 DQ3 H4 H4 H 0 1 N N N -0.624 -7.524 59.994 1.808 0.392 -2.587 H4 DQ3 29 DQ3 H5 H5 H 0 1 N N N -2.254 -2.884 58.461 4.271 0.797 -1.543 H5 DQ3 30 DQ3 H6 H6 H 0 1 N N N -2.196 -4.084 59.568 5.467 -0.382 -1.582 H6 DQ3 31 DQ3 H7 H7 H 0 1 N N N -0.779 -5.634 53.867 3.365 -4.806 1.365 H7 DQ3 32 DQ3 H8 H8 H 0 1 N N N -2.226 -5.011 54.297 4.794 -4.484 0.542 H8 DQ3 33 DQ3 H9 H9 H 0 1 N N N 0.750 -8.287 57.295 0.126 -1.530 2.008 H9 DQ3 34 DQ3 H10 H10 H 0 1 N N N 1.329 -7.456 58.779 0.325 0.069 1.253 H10 DQ3 35 DQ3 H11 H11 H 0 1 N N N 3.037 -8.082 56.976 -0.404 -0.912 -0.933 H11 DQ3 36 DQ3 H12 H12 H 0 1 N N N 2.330 -6.726 56.034 -0.689 -2.465 -0.111 H12 DQ3 37 DQ3 H13 H13 H 0 1 N N N 4.334 -5.974 57.249 -2.327 -1.368 1.394 H13 DQ3 38 DQ3 H14 H14 H 0 1 N N N 2.871 -5.167 57.909 -2.042 0.185 0.572 H14 DQ3 39 DQ3 H15 H15 H 0 1 N N N 5.994 -5.735 58.068 -3.875 0.038 1.566 H15 DQ3 40 DQ3 H16 H16 H 0 1 N N N 7.766 -4.494 59.235 -6.212 0.690 1.984 H16 DQ3 41 DQ3 H17 H17 H 0 1 N N N 7.420 -3.814 61.591 -7.959 0.131 0.343 H17 DQ3 42 DQ3 H18 H18 H 0 1 N N N 5.330 -4.445 62.728 -7.375 -1.080 -1.718 H18 DQ3 43 DQ3 H19 H19 H 0 1 N N N 3.628 -5.825 61.587 -5.039 -1.725 -2.149 H19 DQ3 44 # # 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 DQ3 NAH C2 SING N N 1 DQ3 C2 N3 DOUB Y N 2 DQ3 C2 N1 SING Y N 3 DQ3 N3 C4 SING Y N 4 DQ3 N1 C6 DOUB Y N 5 DQ3 CAP CAJ SING N N 6 DQ3 CAP CAR SING N N 7 DQ3 C4 CAJ SING N N 8 DQ3 C4 C5 DOUB Y N 9 DQ3 CAR OAS SING N N 10 DQ3 C6 C5 SING Y N 11 DQ3 C6 NAG SING N N 12 DQ3 C5 CAI SING N N 13 DQ3 OAS CAT SING N N 14 DQ3 CAV CAT DOUB Y N 15 DQ3 CAV CAU SING Y N 16 DQ3 CAT CAX SING Y N 17 DQ3 CAI CAL DOUB Y N 18 DQ3 CAI CAN SING Y N 19 DQ3 CAU CAW DOUB Y N 20 DQ3 CAL CAK SING Y N 21 DQ3 CAN CAO DOUB Y N 22 DQ3 CAX CAY DOUB Y N 23 DQ3 CAW CAY SING Y N 24 DQ3 CAK CL SING N N 25 DQ3 CAK CAM DOUB Y N 26 DQ3 CAO CAM SING Y N 27 DQ3 CAL H1 SING N N 28 DQ3 CAM H2 SING N N 29 DQ3 CAO H3 SING N N 30 DQ3 CAN H4 SING N N 31 DQ3 NAG H5 SING N N 32 DQ3 NAG H6 SING N N 33 DQ3 NAH H7 SING N N 34 DQ3 NAH H8 SING N N 35 DQ3 CAJ H9 SING N N 36 DQ3 CAJ H10 SING N N 37 DQ3 CAP H11 SING N N 38 DQ3 CAP H12 SING N N 39 DQ3 CAR H13 SING N N 40 DQ3 CAR H14 SING N N 41 DQ3 CAV H15 SING N N 42 DQ3 CAU H16 SING N N 43 DQ3 CAW H17 SING N N 44 DQ3 CAY H18 SING N N 45 DQ3 CAX H19 SING N N 46 # # 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 DQ3 InChI InChI 1.03 "InChI=1S/C19H19ClN4O/c20-14-7-4-6-13(12-14)17-16(23-19(22)24-18(17)21)10-5-11-25-15-8-2-1-3-9-15/h1-4,6-9,12H,5,10-11H2,(H4,21,22,23,24)" DQ3 InChIKey InChI 1.03 XMRJZVVWOPBOKP-UHFFFAOYSA-N DQ3 SMILES_CANONICAL CACTVS 3.385 "Nc1nc(N)c(c(CCCOc2ccccc2)n1)c3cccc(Cl)c3" DQ3 SMILES CACTVS 3.385 "Nc1nc(N)c(c(CCCOc2ccccc2)n1)c3cccc(Cl)c3" DQ3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)OCCCc2c(c(nc(n2)N)N)c3cccc(c3)Cl" DQ3 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)OCCCc2c(c(nc(n2)N)N)c3cccc(c3)Cl" # _pdbx_chem_comp_identifier.comp_id DQ3 _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 "5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DQ3 "Create component" 2019-08-21 PDBJ DQ3 "Initial release" 2019-12-04 RCSB ##