data_QIG # _chem_comp.id QIG _chem_comp.name "N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H16 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-06 _chem_comp.pdbx_modified_date 2011-06-04 _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 352.392 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QIG _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 3GXL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 QIG C1 C1 C 0 1 N N N 10.543 63.427 5.716 0.851 4.609 -0.103 C1 QIG 1 QIG C2 C2 C 0 1 Y N N 11.971 63.630 5.289 -0.516 3.974 -0.110 C2 QIG 2 QIG C3 C3 C 0 1 Y N N 12.423 63.137 4.041 -1.642 4.777 -0.147 C3 QIG 3 QIG C4 C4 C 0 1 Y N N 13.774 63.359 3.687 -2.897 4.188 -0.154 C4 QIG 4 QIG C5 C5 C 0 1 Y N N 14.640 64.049 4.551 -2.979 2.806 -0.123 C5 QIG 5 QIG C6 C6 C 0 1 Y N N 14.139 64.522 5.788 -1.804 2.059 -0.086 C6 QIG 6 QIG N7 N7 N 0 1 Y N N 12.813 64.314 6.156 -0.622 2.662 -0.087 N7 QIG 7 QIG C8 C8 C 0 1 Y N N 15.001 65.255 6.744 -1.874 0.578 -0.053 C8 QIG 8 QIG N9 N9 N 0 1 Y N N 16.045 65.952 6.237 -0.738 -0.114 -0.018 N9 QIG 9 QIG C10 C10 C 0 1 Y N N 16.869 66.641 7.080 -0.736 -1.439 0.013 C10 QIG 10 QIG N11 N11 N 0 1 N N N 17.937 67.334 6.462 0.449 -2.144 0.049 N11 QIG 11 QIG C12 C12 C 0 1 Y N N 18.189 67.783 5.139 1.666 -1.463 0.173 C12 QIG 12 QIG C13 C13 C 0 1 Y N N 19.515 68.203 4.792 1.745 -0.325 0.976 C13 QIG 13 QIG C14 C14 C 0 1 Y N N 19.842 68.676 3.487 2.922 0.354 1.111 C14 QIG 14 QIG C15 C15 C 0 1 Y N N 18.784 68.714 2.530 4.062 -0.086 0.443 C15 QIG 15 QIG N16 N16 N 0 1 Y N N 18.754 69.108 1.215 5.356 0.367 0.377 N16 QIG 16 QIG N18 N18 N 0 1 Y N N 17.526 68.989 0.634 6.093 -0.477 -0.461 N18 QIG 17 QIG C19 C19 C 0 1 Y N N 16.749 68.501 1.619 5.331 -1.428 -0.920 C19 QIG 18 QIG C20 C20 C 0 1 Y N N 17.462 68.306 2.825 3.993 -1.234 -0.370 C20 QIG 19 QIG C21 C21 C 0 1 Y N N 17.159 67.835 4.146 2.782 -1.924 -0.495 C21 QIG 20 QIG C22 C22 C 0 1 Y N N 16.665 66.653 8.491 -1.983 -2.112 0.009 C22 QIG 21 QIG C23 C23 C 0 1 Y N N 17.471 67.344 9.469 -2.073 -3.507 0.040 C23 QIG 22 QIG C24 C24 C 0 1 Y N N 17.159 67.272 10.845 -3.300 -4.103 0.035 C24 QIG 23 QIG C25 C25 C 0 1 Y N N 16.044 66.510 11.269 -4.464 -3.341 -0.002 C25 QIG 24 QIG C26 C26 C 0 1 Y N N 15.234 65.814 10.302 -4.412 -1.979 -0.034 C26 QIG 25 QIG C27 C27 C 0 1 Y N N 15.526 65.876 8.928 -3.167 -1.334 -0.029 C27 QIG 26 QIG N28 N28 N 0 1 Y N N 14.714 65.194 8.075 -3.061 0.001 -0.053 N28 QIG 27 QIG H1 H1 H 0 1 N N N 10.491 63.377 6.814 1.164 4.787 0.926 H1 QIG 28 QIG H1A H1A H 0 1 N N N 9.930 64.268 5.358 1.564 3.944 -0.590 H1A QIG 29 QIG H1B H1B H 0 1 N N N 10.163 62.487 5.289 0.814 5.557 -0.640 H1B QIG 30 QIG H3 H3 H 0 1 N N N 11.755 62.607 3.378 -1.544 5.853 -0.170 H3 QIG 31 QIG H4 H4 H 0 1 N N N 14.144 62.993 2.741 -3.791 4.794 -0.182 H4 QIG 32 QIG H5 H5 H 0 1 N N N 15.671 64.216 4.276 -3.940 2.314 -0.126 H5 QIG 33 QIG HN11 HN11 H 0 0 N N N 18.677 67.556 7.097 0.439 -3.112 -0.012 HN11 QIG 34 QIG H13 H13 H 0 1 N N N 20.291 68.160 5.542 0.866 0.023 1.497 H13 QIG 35 QIG H14 H14 H 0 1 N N N 20.844 68.991 3.235 2.969 1.233 1.736 H14 QIG 36 QIG HN16 HN16 H 0 0 N N N 19.558 69.450 0.729 5.703 1.146 0.837 HN16 QIG 37 QIG H19 H19 H 0 1 N N N 15.698 68.283 1.501 5.635 -2.220 -1.589 H19 QIG 38 QIG H21 H21 H 0 1 N N N 16.155 67.520 4.391 2.721 -2.807 -1.114 H21 QIG 39 QIG H23 H23 H 0 1 N N N 18.323 67.923 9.145 -1.176 -4.109 0.069 H23 QIG 40 QIG H24 H24 H 0 1 N N N 17.767 67.795 11.568 -3.369 -5.180 0.059 H24 QIG 41 QIG H25 H25 H 0 1 N N N 15.800 66.450 12.319 -5.424 -3.836 -0.006 H25 QIG 42 QIG H26 H26 H 0 1 N N N 14.387 65.234 10.639 -5.324 -1.401 -0.064 H26 QIG 43 # 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 QIG C1 C2 SING N N 1 QIG C2 C3 DOUB Y N 2 QIG C2 N7 SING Y N 3 QIG C3 C4 SING Y N 4 QIG C4 C5 DOUB Y N 5 QIG C5 C6 SING Y N 6 QIG C6 N7 DOUB Y N 7 QIG C6 C8 SING Y N 8 QIG C8 N9 DOUB Y N 9 QIG C8 N28 SING Y N 10 QIG N9 C10 SING Y N 11 QIG C10 N11 SING N N 12 QIG C10 C22 DOUB Y N 13 QIG N11 C12 SING N N 14 QIG C12 C13 DOUB Y N 15 QIG C12 C21 SING Y N 16 QIG C13 C14 SING Y N 17 QIG C14 C15 DOUB Y N 18 QIG C15 N16 SING Y N 19 QIG C15 C20 SING Y N 20 QIG N16 N18 SING Y N 21 QIG N18 C19 DOUB Y N 22 QIG C19 C20 SING Y N 23 QIG C20 C21 DOUB Y N 24 QIG C22 C23 SING Y N 25 QIG C22 C27 SING Y N 26 QIG C23 C24 DOUB Y N 27 QIG C24 C25 SING Y N 28 QIG C25 C26 DOUB Y N 29 QIG C26 C27 SING Y N 30 QIG C27 N28 DOUB Y N 31 QIG C1 H1 SING N N 32 QIG C1 H1A SING N N 33 QIG C1 H1B SING N N 34 QIG C3 H3 SING N N 35 QIG C4 H4 SING N N 36 QIG C5 H5 SING N N 37 QIG N11 HN11 SING N N 38 QIG C13 H13 SING N N 39 QIG C14 H14 SING N N 40 QIG N16 HN16 SING N N 41 QIG C19 H19 SING N N 42 QIG C21 H21 SING N N 43 QIG C23 H23 SING N N 44 QIG C24 H24 SING N N 45 QIG C25 H25 SING N N 46 QIG C26 H26 SING N N 47 # 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 QIG SMILES ACDLabs 10.04 "n1c(cccc1c3nc2c(cccc2)c(n3)Nc4cc5c(cc4)nnc5)C" QIG SMILES_CANONICAL CACTVS 3.341 "Cc1cccc(n1)c2nc(Nc3ccc4[nH]ncc4c3)c5ccccc5n2" QIG SMILES CACTVS 3.341 "Cc1cccc(n1)c2nc(Nc3ccc4[nH]ncc4c3)c5ccccc5n2" QIG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(n1)c2nc3ccccc3c(n2)Nc4ccc5c(c4)cn[nH]5" QIG SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(n1)c2nc3ccccc3c(n2)Nc4ccc5c(c4)cn[nH]5" QIG InChI InChI 1.03 "InChI=1S/C21H16N6/c1-13-5-4-8-19(23-13)21-25-18-7-3-2-6-16(18)20(26-21)24-15-9-10-17-14(11-15)12-22-27-17/h2-12H,1H3,(H,22,27)(H,24,25,26)" QIG InChIKey InChI 1.03 HNHRWNUXTCATSG-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 QIG "SYSTEMATIC NAME" ACDLabs 10.04 "N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine" QIG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(1H-indazol-5-yl)-2-(6-methylpyridin-2-yl)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 QIG "Create component" 2009-04-06 PDBJ QIG "Modify aromatic_flag" 2011-06-04 RCSB QIG "Modify descriptor" 2011-06-04 RCSB #