data_M23 # _chem_comp.id M23 _chem_comp.name "7-(5-bromo-2-ethoxyphenyl)-6-methylquinazoline-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 Br N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-26 _chem_comp.pdbx_modified_date 2011-08-26 _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 373.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M23 _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 ? _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 M23 BR BR BR 0 0 N N N -7.899 36.454 -6.369 4.356 -1.905 -0.228 BR M23 1 M23 C1 C1 C 0 1 Y N N -4.140 28.694 -3.898 -4.643 -0.304 -0.788 C1 M23 2 M23 N2 N2 N 0 1 Y N N -5.085 27.720 -3.870 -5.273 -1.136 0.028 N2 M23 3 M23 C3 C3 C 0 1 Y N N -6.244 27.807 -4.570 -4.629 -1.776 0.999 C3 M23 4 M23 N4 N4 N 0 1 Y N N -6.539 28.872 -5.366 -3.336 -1.630 1.215 N4 M23 5 M23 C5 C5 C 0 1 Y N N -5.678 29.919 -5.472 -2.607 -0.809 0.443 C5 M23 6 M23 C6 C6 C 0 1 Y N N -4.410 29.890 -4.734 -3.251 -0.106 -0.605 C6 M23 7 M23 C7 C7 C 0 1 Y N N -3.483 30.931 -4.786 -2.514 0.756 -1.426 C7 M23 8 M23 C8 C8 C 0 1 Y N N -3.780 32.035 -5.572 -1.179 0.915 -1.214 C8 M23 9 M23 C9 C9 C 0 1 Y N N -5.057 32.075 -6.326 -0.528 0.225 -0.181 C9 M23 10 M23 C10 C10 C 0 1 Y N N -5.991 31.034 -6.262 -1.234 -0.633 0.646 C10 M23 11 M23 N11 N11 N 0 1 N N N -2.980 28.604 -3.231 -5.322 0.349 -1.795 N11 M23 12 M23 N12 N12 N 0 1 N N N -7.151 26.804 -4.500 -5.345 -2.631 1.818 N12 M23 13 M23 C13 C13 C 0 1 N N N -2.751 33.146 -5.611 -0.390 1.844 -2.102 C13 M23 14 M23 C14 C14 C 0 1 Y N N -5.295 33.328 -7.084 0.927 0.417 0.029 C14 M23 15 M23 C15 C15 C 0 1 Y N N -4.476 33.751 -8.243 1.422 1.665 0.420 C15 M23 16 M23 C16 C16 C 0 1 Y N N -4.762 34.998 -8.822 2.783 1.835 0.614 C16 M23 17 M23 C17 C17 C 0 1 Y N N -5.776 35.803 -8.278 3.648 0.775 0.421 C17 M23 18 M23 C18 C18 C 0 1 Y N N -6.523 35.398 -7.166 3.161 -0.462 0.033 C18 M23 19 M23 C19 C19 C 0 1 Y N N -6.259 34.182 -6.559 1.807 -0.647 -0.158 C19 M23 20 M23 O21 O21 O 0 1 N N N -3.497 32.897 -8.673 0.571 2.707 0.609 O21 M23 21 M23 C22 C22 C 0 1 N N N -2.502 33.324 -9.619 1.148 3.951 1.009 C22 M23 22 M23 C23 C23 C 0 1 N N N -1.148 33.415 -8.962 0.043 4.997 1.171 C23 M23 23 M23 H7 H7 H 0 1 N N N -2.559 30.879 -4.229 -3.003 1.292 -2.225 H7 M23 24 M23 H10 H10 H 0 1 N N N -6.923 31.088 -6.804 -0.729 -1.162 1.441 H10 M23 25 M23 HN11 HN11 H 0 0 N N N -2.945 27.735 -2.738 -6.274 0.202 -1.913 HN11 M23 26 M23 HN1A HN1A H 0 0 N N N -2.219 28.651 -3.878 -4.848 0.955 -2.386 HN1A M23 27 M23 HN12 HN12 H 0 0 N N N -6.809 26.086 -3.894 -6.297 -2.753 1.677 HN12 M23 28 M23 HN1B HN1B H 0 0 N N N -8.014 27.160 -4.141 -4.896 -3.108 2.533 HN1B M23 29 M23 H13 H13 H 0 1 N N N -2.041 32.960 -6.430 -0.395 2.846 -1.674 H13 M23 30 M23 H13A H13A H 0 0 N N N -3.257 34.109 -5.776 0.637 1.487 -2.180 H13A M23 31 M23 H13B H13B H 0 0 N N N -2.208 33.176 -4.655 -0.842 1.870 -3.093 H13B M23 32 M23 H16 H16 H 0 1 N N N -4.204 35.337 -9.683 3.169 2.797 0.916 H16 M23 33 M23 H17 H17 H 0 1 N N N -5.985 36.761 -8.730 4.709 0.912 0.573 H17 M23 34 M23 H19 H19 H 0 1 N N N -6.805 33.895 -5.672 1.430 -1.615 -0.456 H19 M23 35 M23 H22 H22 H 0 1 N N N -2.454 32.597 -10.443 1.669 3.822 1.958 H22 M23 36 M23 H22A H22A H 0 0 N N N -2.779 34.314 -10.010 1.855 4.285 0.249 H22A M23 37 M23 H23 H23 H 0 1 N N N -0.402 33.743 -9.701 -0.477 5.126 0.222 H23 M23 38 M23 H23A H23A H 0 0 N N N -1.189 34.141 -8.137 -0.664 4.664 1.931 H23A M23 39 M23 H23B H23B H 0 0 N N N -0.865 32.428 -8.568 0.483 5.946 1.476 H23B M23 40 # 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 M23 BR C18 SING N N 1 M23 C1 N2 DOUB Y N 2 M23 C1 C6 SING Y N 3 M23 C1 N11 SING N N 4 M23 N2 C3 SING Y N 5 M23 C3 N4 DOUB Y N 6 M23 C3 N12 SING N N 7 M23 N4 C5 SING Y N 8 M23 C5 C6 DOUB Y N 9 M23 C5 C10 SING Y N 10 M23 C6 C7 SING Y N 11 M23 C7 C8 DOUB Y N 12 M23 C8 C9 SING Y N 13 M23 C8 C13 SING N N 14 M23 C9 C10 DOUB Y N 15 M23 C9 C14 SING N N 16 M23 C14 C15 DOUB Y N 17 M23 C14 C19 SING Y N 18 M23 C15 C16 SING Y N 19 M23 C15 O21 SING N N 20 M23 C16 C17 DOUB Y N 21 M23 C17 C18 SING Y N 22 M23 C18 C19 DOUB Y N 23 M23 O21 C22 SING N N 24 M23 C22 C23 SING N N 25 M23 C7 H7 SING N N 26 M23 C10 H10 SING N N 27 M23 N11 HN11 SING N N 28 M23 N11 HN1A SING N N 29 M23 N12 HN12 SING N N 30 M23 N12 HN1B SING N N 31 M23 C13 H13 SING N N 32 M23 C13 H13A SING N N 33 M23 C13 H13B SING N N 34 M23 C16 H16 SING N N 35 M23 C17 H17 SING N N 36 M23 C19 H19 SING N N 37 M23 C22 H22 SING N N 38 M23 C22 H22A SING N N 39 M23 C23 H23 SING N N 40 M23 C23 H23A SING N N 41 M23 C23 H23B SING N N 42 # 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 M23 SMILES ACDLabs 12.01 "Brc3cc(c2c(cc1c(nc(nc1N)N)c2)C)c(OCC)cc3" M23 InChI InChI 1.03 "InChI=1S/C17H17BrN4O/c1-3-23-15-5-4-10(18)7-12(15)11-8-14-13(6-9(11)2)16(19)22-17(20)21-14/h4-8H,3H2,1-2H3,(H4,19,20,21,22)" M23 InChIKey InChI 1.03 YCEDXTDKSNASDG-UHFFFAOYSA-N M23 SMILES_CANONICAL CACTVS 3.370 "CCOc1ccc(Br)cc1c2cc3nc(N)nc(N)c3cc2C" M23 SMILES CACTVS 3.370 "CCOc1ccc(Br)cc1c2cc3nc(N)nc(N)c3cc2C" M23 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCOc1ccc(cc1c2cc3c(cc2C)c(nc(n3)N)N)Br" M23 SMILES "OpenEye OEToolkits" 1.7.2 "CCOc1ccc(cc1c2cc3c(cc2C)c(nc(n3)N)N)Br" # 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 M23 "SYSTEMATIC NAME" ACDLabs 12.01 "7-(5-bromo-2-ethoxyphenyl)-6-methylquinazoline-2,4-diamine" M23 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "7-(5-bromanyl-2-ethoxy-phenyl)-6-methyl-quinazoline-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 M23 "Create component" 2011-07-26 RCSB #