data_Q27 # _chem_comp.id Q27 _chem_comp.name "7-(2-ethoxynaphthalen-1-yl)-6-methylquinazoline-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 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 344.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q27 _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 3SRW _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 Q27 C1 C1 C 0 1 Y N N -4.092 -28.663 3.839 -4.036 0.325 -0.912 C1 Q27 1 Q27 N2 N2 N 0 1 Y N N -5.040 -27.685 3.855 -4.828 0.435 0.145 N2 Q27 2 Q27 C3 C3 C 0 1 Y N N -6.181 -27.779 4.575 -4.337 0.440 1.381 C3 Q27 3 Q27 N4 N4 N 0 1 Y N N -6.460 -28.856 5.349 -3.047 0.340 1.637 N4 Q27 4 Q27 C5 C5 C 0 1 Y N N -5.602 -29.917 5.415 -2.162 0.225 0.634 C5 Q27 5 Q27 C6 C6 C 0 1 Y N N -4.348 -29.881 4.651 -2.640 0.213 -0.700 C6 Q27 6 Q27 C7 C7 C 0 1 Y N N -5.905 -31.046 6.175 -0.789 0.116 0.874 C7 Q27 7 Q27 C8 C8 C 0 1 Y N N -4.973 -32.095 6.198 0.082 -0.002 -0.199 C8 Q27 8 Q27 C9 C9 C 0 1 Y N N -3.719 -32.063 5.426 -0.405 -0.011 -1.516 C9 Q27 9 Q27 C10 C10 C 0 1 Y N N -3.420 -30.938 4.657 -1.739 0.095 -1.765 C10 Q27 10 Q27 N11 N11 N 0 1 N N N -2.948 -28.553 3.146 -4.559 0.315 -2.188 N11 Q27 11 Q27 N12 N12 N 0 1 N N N -7.095 -26.762 4.546 -5.217 0.558 2.442 N12 Q27 12 Q27 C13 C13 C 0 1 N N N -2.723 -33.205 5.458 0.559 -0.139 -2.667 C13 Q27 13 Q27 C14 C14 C 0 1 Y N N -5.253 -33.332 6.952 1.537 -0.117 0.045 C14 Q27 14 Q27 C15 C15 C 0 1 Y N N -4.538 -33.725 8.180 2.125 -1.365 0.209 C15 Q27 15 Q27 C16 C16 C 0 1 Y N N -4.867 -34.959 8.782 3.497 -1.478 0.440 C16 Q27 16 Q27 C17 C17 C 0 1 Y N N -5.857 -35.790 8.241 4.291 -0.375 0.511 C17 Q27 17 Q27 C18 C18 C 0 1 Y N N -6.566 -35.484 7.077 3.735 0.907 0.351 C18 Q27 18 Q27 C19 C19 C 0 1 Y N N -6.273 -34.218 6.359 2.346 1.043 0.110 C19 Q27 19 Q27 C20 C20 C 0 1 Y N N -6.952 -33.882 5.185 1.796 2.322 -0.055 C20 Q27 20 Q27 C21 C21 C 0 1 Y N N -7.926 -34.740 4.668 2.603 3.417 0.013 C21 Q27 21 Q27 C22 C22 C 0 1 Y N N -8.215 -35.941 5.339 3.971 3.286 0.244 C22 Q27 22 Q27 C23 C23 C 0 1 Y N N -7.549 -36.310 6.521 4.536 2.060 0.421 C23 Q27 23 Q27 O24 O24 O 0 1 N N N -3.572 -32.869 8.638 1.359 -2.484 0.143 O24 Q27 24 Q27 C25 C25 C 0 1 N N N -2.550 -33.347 9.535 2.024 -3.737 0.319 C25 Q27 25 Q27 C26 C26 C 0 1 N N N -1.188 -33.114 8.948 1.006 -4.874 0.214 C26 Q27 26 Q27 H7 H7 H 0 1 N N N -6.829 -31.111 6.730 -0.409 0.123 1.885 H7 Q27 27 Q27 H10 H10 H 0 1 N N N -2.506 -30.881 4.085 -2.102 0.086 -2.782 H10 Q27 28 Q27 HN11 HN11 H 0 0 N N N -2.927 -27.672 2.674 -5.517 0.388 -2.320 HN11 Q27 29 Q27 HN1A HN1A H 0 0 N N N -2.171 -28.614 3.773 -3.969 0.235 -2.954 HN1A Q27 30 Q27 HN12 HN12 H 0 0 N N N -6.764 -26.032 3.948 -6.169 0.633 2.277 HN12 Q27 31 Q27 HN1B HN1B H 0 0 N N N -7.967 -27.107 4.199 -4.880 0.564 3.352 HN1B Q27 32 Q27 H13 H13 H 0 1 N N N -2.958 -33.920 4.656 0.704 -1.193 -2.904 H13 Q27 33 Q27 H13A H13A H 0 0 N N N -1.707 -32.810 5.311 0.157 0.377 -3.538 H13A Q27 34 Q27 H13B H13B H 0 0 N N N -2.781 -33.715 6.431 1.515 0.305 -2.390 H13B Q27 35 Q27 H16 H16 H 0 1 N N N -4.346 -35.268 9.676 3.936 -2.457 0.564 H16 Q27 36 Q27 H17 H17 H 0 1 N N N -6.084 -36.715 8.750 5.350 -0.484 0.691 H17 Q27 37 Q27 H20 H20 H 0 1 N N N -6.723 -32.957 4.676 0.738 2.439 -0.235 H20 Q27 38 Q27 H21 H21 H 0 1 N N N -8.452 -34.483 3.761 2.177 4.402 -0.115 H21 Q27 39 Q27 H22 H22 H 0 1 N N N -8.970 -36.599 4.935 4.590 4.169 0.292 H22 Q27 40 Q27 H23 H23 H 0 1 N N N -7.799 -37.242 7.006 5.598 1.972 0.600 H23 Q27 41 Q27 H25 H25 H 0 1 N N N -2.628 -32.809 10.491 2.784 -3.856 -0.453 H25 Q27 42 Q27 H25A H25A H 0 0 N N N -2.692 -34.425 9.702 2.497 -3.762 1.301 H25A Q27 43 Q27 H26 H26 H 0 1 N N N -0.420 -33.484 9.644 1.513 -5.829 0.348 H26 Q27 44 Q27 H26A H26A H 0 0 N N N -1.105 -33.650 7.991 0.246 -4.754 0.986 H26A Q27 45 Q27 H26B H26B H 0 0 N N N -1.041 -32.037 8.779 0.533 -4.848 -0.768 H26B Q27 46 # 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 Q27 C1 N2 DOUB Y N 1 Q27 C1 C6 SING Y N 2 Q27 C1 N11 SING N N 3 Q27 N2 C3 SING Y N 4 Q27 C3 N4 DOUB Y N 5 Q27 C3 N12 SING N N 6 Q27 N4 C5 SING Y N 7 Q27 C5 C6 DOUB Y N 8 Q27 C5 C7 SING Y N 9 Q27 C6 C10 SING Y N 10 Q27 C7 C8 DOUB Y N 11 Q27 C8 C9 SING Y N 12 Q27 C8 C14 SING N N 13 Q27 C9 C10 DOUB Y N 14 Q27 C9 C13 SING N N 15 Q27 C14 C15 DOUB Y N 16 Q27 C14 C19 SING Y N 17 Q27 C15 C16 SING Y N 18 Q27 C15 O24 SING N N 19 Q27 C16 C17 DOUB Y N 20 Q27 C17 C18 SING Y N 21 Q27 C18 C19 DOUB Y N 22 Q27 C18 C23 SING Y N 23 Q27 C19 C20 SING Y N 24 Q27 C20 C21 DOUB Y N 25 Q27 C21 C22 SING Y N 26 Q27 C22 C23 DOUB Y N 27 Q27 O24 C25 SING N N 28 Q27 C25 C26 SING N N 29 Q27 C7 H7 SING N N 30 Q27 C10 H10 SING N N 31 Q27 N11 HN11 SING N N 32 Q27 N11 HN1A SING N N 33 Q27 N12 HN12 SING N N 34 Q27 N12 HN1B SING N N 35 Q27 C13 H13 SING N N 36 Q27 C13 H13A SING N N 37 Q27 C13 H13B SING N N 38 Q27 C16 H16 SING N N 39 Q27 C17 H17 SING N N 40 Q27 C20 H20 SING N N 41 Q27 C21 H21 SING N N 42 Q27 C22 H22 SING N N 43 Q27 C23 H23 SING N N 44 Q27 C25 H25 SING N N 45 Q27 C25 H25A SING N N 46 Q27 C26 H26 SING N N 47 Q27 C26 H26A SING N N 48 Q27 C26 H26B SING N N 49 # 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 Q27 SMILES ACDLabs 12.01 "n4c1c(cc(c(c1)c3c2ccccc2ccc3OCC)C)c(nc4N)N" Q27 InChI InChI 1.03 "InChI=1S/C21H20N4O/c1-3-26-18-9-8-13-6-4-5-7-14(13)19(18)15-11-17-16(10-12(15)2)20(22)25-21(23)24-17/h4-11H,3H2,1-2H3,(H4,22,23,24,25)" Q27 InChIKey InChI 1.03 DYQBRXOQGFCHCN-UHFFFAOYSA-N Q27 SMILES_CANONICAL CACTVS 3.370 "CCOc1ccc2ccccc2c1c3cc4nc(N)nc(N)c4cc3C" Q27 SMILES CACTVS 3.370 "CCOc1ccc2ccccc2c1c3cc4nc(N)nc(N)c4cc3C" Q27 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCOc1ccc2ccccc2c1c3cc4c(cc3C)c(nc(n4)N)N" Q27 SMILES "OpenEye OEToolkits" 1.7.2 "CCOc1ccc2ccccc2c1c3cc4c(cc3C)c(nc(n4)N)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 Q27 "SYSTEMATIC NAME" ACDLabs 12.01 "7-(2-ethoxynaphthalen-1-yl)-6-methylquinazoline-2,4-diamine" Q27 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "7-(2-ethoxynaphthalen-1-yl)-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 Q27 "Create component" 2011-07-26 RCSB #