data_7X7 # _chem_comp.id 7X7 _chem_comp.name "N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C21 H20 Cl N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-30 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 425.868 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7X7 _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 2VX0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7X7 CL1 CL1 CL 0 0 N N N 8.782 3.242 9.594 8.782 3.242 9.594 CL1 7X7 1 7X7 C1 C1 C 0 1 Y N N 8.684 2.747 11.253 8.684 2.747 11.253 C1 7X7 2 7X7 C2 C2 C 0 1 Y N N 8.045 1.554 11.594 8.045 1.554 11.594 C2 7X7 3 7X7 C3 C3 C 0 1 Y N N 7.956 1.152 12.927 7.956 1.152 12.927 C3 7X7 4 7X7 C4 C4 C 0 1 Y N N 8.542 1.974 13.868 8.542 1.974 13.868 C4 7X7 5 7X7 O1 O1 O 0 1 N N N 8.597 1.785 15.223 8.597 1.785 15.223 O1 7X7 6 7X7 C5 C5 C 0 1 N N N 9.399 2.898 15.652 9.399 2.898 15.652 C5 7X7 7 7X7 O2 O2 O 0 1 N N N 9.693 3.815 14.590 9.693 3.815 14.590 O2 7X7 8 7X7 C6 C6 C 0 1 Y N N 9.157 3.144 13.523 9.157 3.144 13.523 C6 7X7 9 7X7 C7 C7 C 0 1 Y N N 9.241 3.570 12.219 9.241 3.570 12.219 C7 7X7 10 7X7 N1 N1 N 0 1 N N N 9.888 4.777 11.923 9.888 4.777 11.923 N1 7X7 11 7X7 C8 C8 C 0 1 Y N N 11.278 4.953 12.047 11.278 4.953 12.047 C8 7X7 12 7X7 C9 C9 C 0 1 Y N N 12.064 3.891 12.491 12.064 3.891 12.491 C9 7X7 13 7X7 C10 C10 C 0 1 Y N N 13.396 4.133 12.590 13.396 4.133 12.590 C10 7X7 14 7X7 N2 N2 N 0 1 Y N N 13.928 5.310 12.262 13.928 5.310 12.262 N2 7X7 15 7X7 C11 C11 C 0 1 Y N N 13.106 6.277 11.850 13.106 6.277 11.850 C11 7X7 16 7X7 N3 N3 N 0 1 N N N 13.766 7.489 11.521 13.766 7.489 11.521 N3 7X7 17 7X7 C12 C12 C 0 1 Y N N 13.155 8.725 11.273 13.155 8.725 11.273 C12 7X7 18 7X7 C13 C13 C 0 1 Y N N 11.793 8.901 11.309 11.793 8.901 11.309 C13 7X7 19 7X7 C14 C14 C 0 1 Y N N 11.244 10.151 11.074 11.244 10.151 11.074 C14 7X7 20 7X7 C15 C15 C 0 1 Y N N 12.062 11.218 10.796 12.062 11.218 10.796 C15 7X7 21 7X7 C16 C16 C 0 1 Y N N 13.429 11.054 10.750 13.429 11.054 10.750 C16 7X7 22 7X7 C17 C17 C 0 1 Y N N 13.958 9.809 10.998 13.958 9.809 10.998 C17 7X7 23 7X7 N4 N4 N 0 1 N N N 14.240 12.177 10.466 14.240 12.177 10.466 N4 7X7 24 7X7 C18 C18 C 0 1 N N N 15.636 11.928 10.213 15.636 11.928 10.213 C18 7X7 25 7X7 C19 C19 C 0 1 N N N 16.355 13.280 10.127 16.355 13.280 10.127 C19 7X7 26 7X7 O3 O3 O 0 1 N N N 15.743 14.122 9.144 15.743 14.122 9.144 O3 7X7 27 7X7 C20 C20 C 0 1 N N N 14.395 14.389 9.544 14.395 14.389 9.544 C20 7X7 28 7X7 C21 C21 C 0 1 N N N 13.626 13.068 9.476 13.626 13.068 9.476 C21 7X7 29 7X7 N5 N5 N 0 1 Y N N 11.773 6.155 11.735 11.773 6.155 11.735 N5 7X7 30 7X7 H2 H2 H 0 1 N N N 7.616 0.936 10.819 7.616 0.937 10.819 H2 7X7 31 7X7 H3 H3 H 0 1 N N N 7.452 0.240 13.209 7.452 0.240 13.210 H3 7X7 32 7X7 H5C1 1H5C H 0 0 N N N 8.849 3.440 16.435 8.849 3.440 16.435 H5C1 7X7 33 7X7 H5C2 2H5C H 0 0 N N N 10.355 2.497 16.019 10.355 2.497 16.019 H5C2 7X7 34 7X7 H1 H1 H 0 1 N N N 9.336 5.549 11.609 9.336 5.549 11.609 H1 7X7 35 7X7 H9 H9 H 0 1 N N N 11.638 2.931 12.742 11.638 2.931 12.742 H9 7X7 36 7X7 H10 H10 H 0 1 N N N 14.045 3.347 12.946 14.045 3.347 12.946 H10 7X7 37 7X7 HA HA H 0 1 N N N 14.764 7.458 11.460 14.764 7.458 11.460 HA 7X7 38 7X7 H13 H13 H 0 1 N N N 11.148 8.061 11.521 11.148 8.061 11.521 H13 7X7 39 7X7 H17 H17 H 0 1 N N N 15.030 9.678 10.977 15.030 9.678 10.976 H17 7X7 40 7X7 H14 H14 H 0 1 N N N 10.173 10.286 11.109 10.173 10.286 11.109 H14 7X7 41 7X7 H15 H15 H 0 1 N N N 11.631 12.191 10.612 11.631 12.191 10.612 H15 7X7 42 7X7 H181 1H18 H 0 0 N N N 16.063 11.328 11.030 16.063 11.328 11.030 H181 7X7 43 7X7 H182 2H18 H 0 0 N N N 15.758 11.372 9.272 15.758 11.372 9.271 H182 7X7 44 7X7 H211 1H21 H 0 0 N N N 13.699 12.632 8.469 13.698 12.632 8.469 H211 7X7 45 7X7 H212 2H21 H 0 0 N N N 12.557 13.220 9.688 12.557 13.220 9.688 H212 7X7 46 7X7 H191 1H19 H 0 0 N N N 16.302 13.777 11.107 16.302 13.777 11.107 H191 7X7 47 7X7 H192 2H19 H 0 0 N N N 17.402 13.105 9.838 17.402 13.105 9.838 H192 7X7 48 7X7 H201 1H20 H 0 0 N N N 14.376 14.786 10.570 14.376 14.786 10.569 H201 7X7 49 7X7 H202 2H20 H 0 0 N N N 13.936 15.138 8.882 13.936 15.138 8.882 H202 7X7 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 7X7 CL1 C1 SING N N 1 7X7 C1 C2 SING Y N 2 7X7 C1 C7 DOUB Y N 3 7X7 C2 C3 DOUB Y N 4 7X7 C3 C4 SING Y N 5 7X7 C4 O1 SING N N 6 7X7 C4 C6 DOUB Y N 7 7X7 O1 C5 SING N N 8 7X7 C5 O2 SING N N 9 7X7 O2 C6 SING N N 10 7X7 C6 C7 SING Y N 11 7X7 C7 N1 SING N N 12 7X7 N1 C8 SING N N 13 7X7 C8 C9 SING Y N 14 7X7 C8 N5 DOUB Y N 15 7X7 C9 C10 DOUB Y N 16 7X7 C10 N2 SING Y N 17 7X7 N2 C11 DOUB Y N 18 7X7 C11 N3 SING N N 19 7X7 C11 N5 SING Y N 20 7X7 N3 C12 SING N N 21 7X7 C12 C13 SING Y N 22 7X7 C12 C17 DOUB Y N 23 7X7 C13 C14 DOUB Y N 24 7X7 C14 C15 SING Y N 25 7X7 C15 C16 DOUB Y N 26 7X7 C16 C17 SING Y N 27 7X7 C16 N4 SING N N 28 7X7 N4 C18 SING N N 29 7X7 N4 C21 SING N N 30 7X7 C18 C19 SING N N 31 7X7 C19 O3 SING N N 32 7X7 O3 C20 SING N N 33 7X7 C20 C21 SING N N 34 7X7 C2 H2 SING N N 35 7X7 C3 H3 SING N N 36 7X7 C5 H5C1 SING N N 37 7X7 C5 H5C2 SING N N 38 7X7 N1 H1 SING N N 39 7X7 C9 H9 SING N N 40 7X7 C10 H10 SING N N 41 7X7 N3 HA SING N N 42 7X7 C13 H13 SING N N 43 7X7 C17 H17 SING N N 44 7X7 C14 H14 SING N N 45 7X7 C15 H15 SING N N 46 7X7 C18 H181 SING N N 47 7X7 C18 H182 SING N N 48 7X7 C21 H211 SING N N 49 7X7 C21 H212 SING N N 50 7X7 C19 H191 SING N N 51 7X7 C19 H192 SING N N 52 7X7 C20 H201 SING N N 53 7X7 C20 H202 SING N N 54 # 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 7X7 SMILES ACDLabs 10.04 "Clc2ccc1OCOc1c2Nc3nc(ncc3)Nc5cc(N4CCOCC4)ccc5" 7X7 SMILES_CANONICAL CACTVS 3.341 "Clc1ccc2OCOc2c1Nc3ccnc(Nc4cccc(c4)N5CCOCC5)n3" 7X7 SMILES CACTVS 3.341 "Clc1ccc2OCOc2c1Nc3ccnc(Nc4cccc(c4)N5CCOCC5)n3" 7X7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)N2CCOCC2)Nc3nccc(n3)Nc4c(ccc5c4OCO5)Cl" 7X7 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)N2CCOCC2)Nc3nccc(n3)Nc4c(ccc5c4OCO5)Cl" 7X7 InChI InChI 1.03 "InChI=1S/C21H20ClN5O3/c22-16-4-5-17-20(30-13-29-17)19(16)25-18-6-7-23-21(26-18)24-14-2-1-3-15(12-14)27-8-10-28-11-9-27/h1-7,12H,8-11,13H2,(H2,23,24,25,26)" 7X7 InChIKey InChI 1.03 PNEWIQAEGKQNCE-UHFFFAOYSA-N # 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 7X7 "SYSTEMATIC NAME" ACDLabs 10.04 "N~4~-(5-chloro-1,3-benzodioxol-4-yl)-N~2~-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine" 7X7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-morpholin-4-ylphenyl)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 7X7 "Create component" 2008-06-30 EBI 7X7 "Modify aromatic_flag" 2011-06-04 RCSB 7X7 "Modify descriptor" 2011-06-04 RCSB #