data_6U7 # _chem_comp.id 6U7 _chem_comp.name "6,7-dimethoxy-~{N}-(2-methyl-4-phenoxy-phenyl)quinazolin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-27 _chem_comp.pdbx_modified_date 2016-08-24 _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 387.431 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6U7 _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 5KKR _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 6U7 C4 C1 C 0 1 Y N N -70.104 53.520 -7.577 -1.412 0.682 0.257 C4 6U7 1 6U7 C5 C2 C 0 1 Y N N -70.923 53.587 -6.455 -2.774 0.360 0.047 C5 6U7 2 6U7 C6 C3 C 0 1 Y N N -71.723 52.498 -6.118 -3.689 1.423 -0.155 C6 6U7 3 6U7 N1 N1 N 0 1 Y N N -71.701 51.396 -6.881 -3.228 2.683 -0.138 N1 6U7 4 6U7 N3 N2 N 0 1 Y N N -70.070 52.429 -8.352 -1.063 1.962 0.255 N3 6U7 5 6U7 CBB C4 C 0 1 N N N -74.525 53.077 -3.191 -7.657 0.650 -0.777 CBB 6U7 6 6U7 OBA O1 O 0 1 N N N -73.325 53.850 -3.101 -6.778 -0.459 -0.579 OBA 6U7 7 6U7 CAG C5 C 0 1 Y N N -72.557 53.705 -4.216 -5.465 -0.176 -0.374 CAG 6U7 8 6U7 CAF C6 C 0 1 Y N N -72.545 52.552 -4.995 -5.043 1.135 -0.366 CAF 6U7 9 6U7 CAH C7 C 0 1 Y N N -71.758 54.787 -4.550 -4.553 -1.223 -0.174 CAH 6U7 10 6U7 OAY O2 O 0 1 N N N -71.837 55.870 -3.725 -4.993 -2.510 -0.186 OAY 6U7 11 6U7 CAZ C8 C 0 1 N N N -70.575 56.538 -3.624 -4.017 -3.531 0.024 CAZ 6U7 12 6U7 CAC C9 C 0 1 Y N N -70.937 54.738 -5.671 -3.228 -0.964 0.034 CAC 6U7 13 6U7 C2 C10 C 0 1 Y N N -70.875 51.335 -8.014 -1.953 2.922 0.062 C2 6U7 14 6U7 NAK N3 N 0 1 N N N -69.376 54.605 -7.832 -0.474 -0.308 0.465 NAK 6U7 15 6U7 CAL C11 C 0 1 Y N N -68.413 54.539 -8.752 0.884 0.020 0.545 CAL 6U7 16 6U7 CAQ C12 C 0 1 Y N N -68.748 54.892 -10.056 1.761 -0.812 1.228 CAQ 6U7 17 6U7 CBC C13 C 0 1 N N N -70.039 55.281 -10.390 1.250 -2.066 1.889 CBC 6U7 18 6U7 CAP C14 C 0 1 Y N N -67.774 54.849 -11.044 3.102 -0.490 1.301 CAP 6U7 19 6U7 CAM C15 C 0 1 Y N N -67.116 54.158 -8.430 1.357 1.176 -0.064 CAM 6U7 20 6U7 CAN C16 C 0 1 Y N N -66.144 54.121 -9.425 2.697 1.499 0.014 CAN 6U7 21 6U7 CAO C17 C 0 1 Y N N -66.477 54.458 -10.736 3.573 0.664 0.693 CAO 6U7 22 6U7 OAR O3 O 0 1 N N N -65.543 54.440 -11.728 4.893 0.981 0.766 OAR 6U7 23 6U7 CAS C18 C 0 1 Y N N -65.033 53.215 -12.036 5.761 0.284 -0.014 CAS 6U7 24 6U7 CAT C19 C 0 1 Y N N -63.727 53.139 -12.502 7.103 0.634 -0.044 CAT 6U7 25 6U7 CAU C20 C 0 1 Y N N -63.172 51.910 -12.832 7.984 -0.079 -0.834 CAU 6U7 26 6U7 CAV C21 C 0 1 Y N N -63.930 50.753 -12.700 7.529 -1.142 -1.593 CAV 6U7 27 6U7 CAW C22 C 0 1 Y N N -65.240 50.825 -12.239 6.192 -1.493 -1.564 CAW 6U7 28 6U7 CAX C23 C 0 1 Y N N -65.794 52.056 -11.910 5.307 -0.783 -0.776 CAX 6U7 29 6U7 H1 H1 H 0 1 N N N -75.121 53.216 -2.277 -7.338 1.214 -1.653 H1 6U7 30 6U7 H2 H2 H 0 1 N N N -75.109 53.407 -4.063 -8.673 0.286 -0.928 H2 6U7 31 6U7 H3 H3 H 0 1 N N N -74.268 52.013 -3.303 -7.629 1.297 0.101 H3 6U7 32 6U7 H4 H4 H 0 1 N N N -73.166 51.709 -4.732 -5.752 1.935 -0.521 H4 6U7 33 6U7 H5 H5 H 0 1 N N N -70.671 57.405 -2.954 -4.499 -4.508 -0.011 H5 6U7 34 6U7 H6 H6 H 0 1 N N N -69.824 55.843 -3.220 -3.257 -3.474 -0.756 H6 6U7 35 6U7 H7 H7 H 0 1 N N N -70.260 56.879 -4.621 -3.548 -3.391 0.998 H7 6U7 36 6U7 H8 H8 H 0 1 N N N -70.317 55.583 -5.931 -2.534 -1.778 0.187 H8 6U7 37 6U7 H9 H9 H 0 1 N N N -70.861 50.444 -8.625 -1.616 3.948 0.069 H9 6U7 38 6U7 H10 H10 H 0 1 N N N -69.549 55.458 -7.340 -0.756 -1.232 0.556 H10 6U7 39 6U7 H11 H11 H 0 1 N N N -70.625 54.397 -10.680 1.301 -2.895 1.183 H11 6U7 40 6U7 H12 H12 H 0 1 N N N -70.512 55.766 -9.523 1.863 -2.293 2.761 H12 6U7 41 6U7 H13 H13 H 0 1 N N N -70.002 55.989 -11.231 0.216 -1.917 2.201 H13 6U7 42 6U7 H14 H14 H 0 1 N N N -68.026 55.121 -12.058 3.784 -1.137 1.833 H14 6U7 43 6U7 H15 H15 H 0 1 N N N -66.864 53.892 -7.414 0.676 1.821 -0.600 H15 6U7 44 6U7 H16 H16 H 0 1 N N N -65.132 53.831 -9.182 3.064 2.397 -0.460 H16 6U7 45 6U7 H17 H17 H 0 1 N N N -63.141 54.040 -12.608 7.459 1.464 0.548 H17 6U7 46 6U7 H18 H18 H 0 1 N N N -62.155 51.853 -13.190 9.029 0.193 -0.858 H18 6U7 47 6U7 H19 H19 H 0 1 N N N -63.501 49.796 -12.956 8.219 -1.698 -2.210 H19 6U7 48 6U7 H20 H20 H 0 1 N N N -65.827 49.924 -12.137 5.839 -2.322 -2.158 H20 6U7 49 6U7 H21 H21 H 0 1 N N N -66.813 52.114 -11.557 4.264 -1.060 -0.750 H21 6U7 50 # 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 6U7 CAU CAV DOUB Y N 1 6U7 CAU CAT SING Y N 2 6U7 CAV CAW SING Y N 3 6U7 CAT CAS DOUB Y N 4 6U7 CAW CAX DOUB Y N 5 6U7 CAS CAX SING Y N 6 6U7 CAS OAR SING N N 7 6U7 OAR CAO SING N N 8 6U7 CAP CAO DOUB Y N 9 6U7 CAP CAQ SING Y N 10 6U7 CAO CAN SING Y N 11 6U7 CBC CAQ SING N N 12 6U7 CAQ CAL DOUB Y N 13 6U7 CAN CAM DOUB Y N 14 6U7 CAL CAM SING Y N 15 6U7 CAL NAK SING N N 16 6U7 N3 C2 DOUB Y N 17 6U7 N3 C4 SING Y N 18 6U7 C2 N1 SING Y N 19 6U7 NAK C4 SING N N 20 6U7 C4 C5 DOUB Y N 21 6U7 N1 C6 DOUB Y N 22 6U7 C5 C6 SING Y N 23 6U7 C5 CAC SING Y N 24 6U7 C6 CAF SING Y N 25 6U7 CAC CAH DOUB Y N 26 6U7 CAF CAG DOUB Y N 27 6U7 CAH CAG SING Y N 28 6U7 CAH OAY SING N N 29 6U7 CAG OBA SING N N 30 6U7 OAY CAZ SING N N 31 6U7 CBB OBA SING N N 32 6U7 CBB H1 SING N N 33 6U7 CBB H2 SING N N 34 6U7 CBB H3 SING N N 35 6U7 CAF H4 SING N N 36 6U7 CAZ H5 SING N N 37 6U7 CAZ H6 SING N N 38 6U7 CAZ H7 SING N N 39 6U7 CAC H8 SING N N 40 6U7 C2 H9 SING N N 41 6U7 NAK H10 SING N N 42 6U7 CBC H11 SING N N 43 6U7 CBC H12 SING N N 44 6U7 CBC H13 SING N N 45 6U7 CAP H14 SING N N 46 6U7 CAM H15 SING N N 47 6U7 CAN H16 SING N N 48 6U7 CAT H17 SING N N 49 6U7 CAU H18 SING N N 50 6U7 CAV H19 SING N N 51 6U7 CAW H20 SING N N 52 6U7 CAX H21 SING N N 53 # 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 6U7 InChI InChI 1.03 "InChI=1S/C23H21N3O3/c1-15-11-17(29-16-7-5-4-6-8-16)9-10-19(15)26-23-18-12-21(27-2)22(28-3)13-20(18)24-14-25-23/h4-14H,1-3H3,(H,24,25,26)" 6U7 InChIKey InChI 1.03 PEKZLFZZBGBOPJ-UHFFFAOYSA-N 6U7 SMILES_CANONICAL CACTVS 3.385 "COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3C)c2cc1OC" 6U7 SMILES CACTVS 3.385 "COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3C)c2cc1OC" 6U7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1cc(ccc1Nc2c3cc(c(cc3ncn2)OC)OC)Oc4ccccc4" 6U7 SMILES "OpenEye OEToolkits" 2.0.5 "Cc1cc(ccc1Nc2c3cc(c(cc3ncn2)OC)OC)Oc4ccccc4" # 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 6U7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "6,7-dimethoxy-~{N}-(2-methyl-4-phenoxy-phenyl)quinazolin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6U7 "Create component" 2016-06-27 RCSB 6U7 "Initial release" 2016-08-31 RCSB #