data_7X1 # _chem_comp.id 7X1 _chem_comp.name "N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C24 H27 Cl N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-27 _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 470.949 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7X1 _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 2VWU _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 7X1 C1 C1 C 0 1 N N N 9.540 10.430 10.625 9.540 10.430 10.625 C1 7X1 1 7X1 O2 O2 O 0 1 N N N 10.962 10.664 10.724 10.962 10.664 10.724 O2 7X1 2 7X1 C3 C3 C 0 1 Y N N 11.650 9.565 11.160 11.650 9.565 11.160 C3 7X1 3 7X1 C4 C4 C 0 1 Y N N 11.083 8.324 11.397 11.083 8.324 11.397 C4 7X1 4 7X1 C5 C5 C 0 1 Y N N 11.887 7.259 11.864 11.887 7.259 11.864 C5 7X1 5 7X1 C6 C6 C 0 1 Y N N 11.379 5.964 12.157 11.379 5.964 12.157 C6 7X1 6 7X1 N7 N7 N 0 1 N N N 10.020 5.703 11.964 10.020 5.703 11.964 N7 7X1 7 7X1 C8 C8 C 0 1 Y N N 9.386 4.513 12.377 9.386 4.513 12.377 C8 7X1 8 7X1 C9 C9 C 0 1 Y N N 9.271 4.240 13.720 9.271 4.240 13.720 C9 7X1 9 7X1 O10 O10 O 0 1 N N N 9.711 4.962 14.784 9.711 4.962 14.784 O10 7X1 10 7X1 C11 C11 C 0 1 N N N 9.506 4.100 15.915 9.506 4.100 15.915 C11 7X1 11 7X1 O12 O12 O 0 1 N N N 8.634 3.050 15.480 8.634 3.050 15.480 O12 7X1 12 7X1 C13 C13 C 0 1 Y N N 8.613 3.078 14.141 8.613 3.078 14.141 C13 7X1 13 7X1 C14 C14 C 0 1 Y N N 8.079 2.166 13.239 8.079 2.166 13.239 C14 7X1 14 7X1 C15 C15 C 0 1 Y N N 8.214 2.431 11.883 8.214 2.431 11.883 C15 7X1 15 7X1 C16 C16 C 0 1 Y N N 8.846 3.608 11.470 8.846 3.608 11.470 C16 7X1 16 7X1 CL1 CL1 CL 0 0 N N N 9.024 3.933 9.783 9.024 3.933 9.783 CL1 7X1 17 7X1 N18 N18 N 0 1 Y N N 12.232 5.014 12.601 12.232 5.014 12.601 N18 7X1 18 7X1 C19 C19 C 0 1 Y N N 13.531 5.246 12.751 13.531 5.246 12.751 C19 7X1 19 7X1 N20 N20 N 0 1 Y N N 14.054 6.431 12.477 14.054 6.431 12.477 N20 7X1 20 7X1 C21 C21 C 0 1 Y N N 13.287 7.460 12.033 13.287 7.460 12.033 C21 7X1 21 7X1 C22 C22 C 0 1 Y N N 13.838 8.727 11.758 13.838 8.727 11.758 C22 7X1 22 7X1 C23 C23 C 0 1 Y N N 13.035 9.753 11.323 13.035 9.753 11.323 C23 7X1 23 7X1 O24 O24 O 0 1 N N N 13.496 10.999 11.030 13.496 10.999 11.030 O24 7X1 24 7X1 C25 C25 C 0 1 N N N 14.855 11.249 11.356 14.855 11.249 11.356 C25 7X1 25 7X1 C26 C26 C 0 1 N N N 15.016 12.779 11.297 15.016 12.779 11.297 C26 7X1 26 7X1 C27 C27 C 0 1 N N N 15.268 13.208 9.854 15.268 13.208 9.854 C27 7X1 27 7X1 N28 N28 N 0 1 N N N 15.373 14.676 9.688 15.373 14.676 9.688 N28 7X1 28 7X1 C29 C29 C 0 1 N N N 16.736 15.162 9.991 16.736 15.162 9.991 C29 7X1 29 7X1 C30 C30 C 0 1 N N N 16.767 16.701 9.931 16.767 16.701 9.931 C30 7X1 30 7X1 C31 C31 C 0 1 N N N 16.298 17.182 8.544 16.298 17.182 8.544 C31 7X1 31 7X1 C32 C32 C 0 1 N N N 14.981 16.502 8.115 14.981 16.502 8.115 C32 7X1 32 7X1 C33 C33 C 0 1 N N N 15.094 14.970 8.279 15.094 14.970 8.279 C33 7X1 33 7X1 H1C1 1H1C H 0 0 N N N 9.107 10.371 11.634 9.106 10.370 11.634 H1C1 7X1 34 7X1 H1C2 2H1C H 0 0 N N N 9.070 11.257 10.072 9.070 11.257 10.073 H1C2 7X1 35 7X1 H1C3 3H1C H 0 0 N N N 9.361 9.484 10.093 9.361 9.484 10.093 H1C3 7X1 36 7X1 H4 H4 H 0 1 N N N 10.028 8.170 11.225 10.028 8.170 11.225 H4 7X1 37 7X1 H7 H7 H 0 1 N N N 9.466 6.399 11.507 9.466 6.399 11.507 H7 7X1 38 7X1 H111 1H11 H 0 0 N N N 10.465 3.684 16.259 10.465 3.684 16.259 H111 7X1 39 7X1 H112 2H11 H 0 0 N N N 9.067 4.653 16.758 9.067 4.654 16.758 H112 7X1 40 7X1 H14 H14 H 0 1 N N N 7.573 1.276 13.583 7.573 1.276 13.583 H14 7X1 41 7X1 H15 H15 H 0 1 N N N 7.834 1.733 11.152 7.833 1.733 11.152 H15 7X1 42 7X1 H19 H19 H 0 1 N N N 14.173 4.452 13.103 14.173 4.452 13.103 H19 7X1 43 7X1 H22 H22 H 0 1 N N N 14.897 8.892 11.890 14.897 8.892 11.890 H22 7X1 44 7X1 H251 1H25 H 0 0 N N N 15.093 10.869 12.361 15.093 10.869 12.361 H251 7X1 45 7X1 H252 2H25 H 0 0 N N N 15.540 10.741 10.662 15.540 10.741 10.661 H252 7X1 46 7X1 H261 1H26 H 0 0 N N N 14.098 13.259 11.667 14.098 13.259 11.667 H261 7X1 47 7X1 H262 2H26 H 0 0 N N N 15.867 13.083 11.924 15.867 13.083 11.924 H262 7X1 48 7X1 H271 1H27 H 0 0 N N N 16.214 12.756 9.521 16.214 12.756 9.521 H271 7X1 49 7X1 H272 2H27 H 0 0 N N N 14.407 12.872 9.257 14.407 12.872 9.257 H272 7X1 50 7X1 H291 1H29 H 0 0 N N N 17.026 14.831 10.999 17.026 14.830 10.999 H291 7X1 51 7X1 H292 2H29 H 0 0 N N N 17.440 14.755 9.250 17.440 14.755 9.250 H292 7X1 52 7X1 H331 1H33 H 0 0 N N N 15.910 14.586 7.649 15.910 14.586 7.649 H331 7X1 53 7X1 H332 2H33 H 0 0 N N N 14.155 14.487 7.971 14.155 14.487 7.971 H332 7X1 54 7X1 H301 1H30 H 0 0 N N N 16.098 17.109 10.703 16.098 17.109 10.703 H301 7X1 55 7X1 H302 2H30 H 0 0 N N N 17.795 17.050 10.107 17.795 17.050 10.106 H302 7X1 56 7X1 H311 1H31 H 0 0 N N N 16.136 18.269 8.584 16.136 18.269 8.584 H311 7X1 57 7X1 H312 2H31 H 0 0 N N N 17.074 16.919 7.810 17.074 16.919 7.810 H312 7X1 58 7X1 H321 1H32 H 0 0 N N N 14.159 16.874 8.744 14.159 16.874 8.744 H321 7X1 59 7X1 H322 2H32 H 0 0 N N N 14.783 16.737 7.059 14.783 16.737 7.059 H322 7X1 60 # 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 7X1 C1 O2 SING N N 1 7X1 O2 C3 SING N N 2 7X1 C3 C4 SING Y N 3 7X1 C3 C23 DOUB Y N 4 7X1 C4 C5 DOUB Y N 5 7X1 C5 C6 SING Y N 6 7X1 C5 C21 SING Y N 7 7X1 C6 N7 SING N N 8 7X1 C6 N18 DOUB Y N 9 7X1 N7 C8 SING N N 10 7X1 C8 C9 SING Y N 11 7X1 C8 C16 DOUB Y N 12 7X1 C9 O10 SING N N 13 7X1 C9 C13 DOUB Y N 14 7X1 O10 C11 SING N N 15 7X1 C11 O12 SING N N 16 7X1 O12 C13 SING N N 17 7X1 C13 C14 SING Y N 18 7X1 C14 C15 DOUB Y N 19 7X1 C15 C16 SING Y N 20 7X1 C16 CL1 SING N N 21 7X1 N18 C19 SING Y N 22 7X1 C19 N20 DOUB Y N 23 7X1 N20 C21 SING Y N 24 7X1 C21 C22 DOUB Y N 25 7X1 C22 C23 SING Y N 26 7X1 C23 O24 SING N N 27 7X1 O24 C25 SING N N 28 7X1 C25 C26 SING N N 29 7X1 C26 C27 SING N N 30 7X1 C27 N28 SING N N 31 7X1 N28 C29 SING N N 32 7X1 N28 C33 SING N N 33 7X1 C29 C30 SING N N 34 7X1 C30 C31 SING N N 35 7X1 C31 C32 SING N N 36 7X1 C32 C33 SING N N 37 7X1 C1 H1C1 SING N N 38 7X1 C1 H1C2 SING N N 39 7X1 C1 H1C3 SING N N 40 7X1 C4 H4 SING N N 41 7X1 N7 H7 SING N N 42 7X1 C11 H111 SING N N 43 7X1 C11 H112 SING N N 44 7X1 C14 H14 SING N N 45 7X1 C15 H15 SING N N 46 7X1 C19 H19 SING N N 47 7X1 C22 H22 SING N N 48 7X1 C25 H251 SING N N 49 7X1 C25 H252 SING N N 50 7X1 C26 H261 SING N N 51 7X1 C26 H262 SING N N 52 7X1 C27 H271 SING N N 53 7X1 C27 H272 SING N N 54 7X1 C29 H291 SING N N 55 7X1 C29 H292 SING N N 56 7X1 C33 H331 SING N N 57 7X1 C33 H332 SING N N 58 7X1 C30 H301 SING N N 59 7X1 C30 H302 SING N N 60 7X1 C31 H311 SING N N 61 7X1 C31 H312 SING N N 62 7X1 C32 H321 SING N N 63 7X1 C32 H322 SING N N 64 # 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 7X1 SMILES ACDLabs 10.04 "Clc1ccc5OCOc5c1Nc4ncnc3c4cc(OC)c(OCCCN2CCCCC2)c3" 7X1 SMILES_CANONICAL CACTVS 3.341 "COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCCC5" 7X1 SMILES CACTVS 3.341 "COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCCC5" 7X1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc2c(cc1OCCCN3CCCCC3)ncnc2Nc4c(ccc5c4OCO5)Cl" 7X1 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc2c(cc1OCCCN3CCCCC3)ncnc2Nc4c(ccc5c4OCO5)Cl" 7X1 InChI InChI 1.03 "InChI=1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)" 7X1 InChIKey InChI 1.03 QHIMVPIOWKYPSO-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 7X1 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine" 7X1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)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 7X1 "Create component" 2008-06-27 RCSB 7X1 "Modify aromatic_flag" 2011-06-04 RCSB 7X1 "Modify descriptor" 2011-06-04 RCSB #