data_EZR # _chem_comp.id EZR _chem_comp.name "3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-24 _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 453.539 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EZR _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 3EZR _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 EZR C4 C4 C 0 1 Y N N 1.569 46.386 -1.740 -5.676 -0.389 -1.229 C4 LIG 1 EZR C5 C5 C 0 1 Y N N -9.241 45.145 -3.174 5.210 -2.779 0.259 C5 LIG 2 EZR C6 C6 C 0 1 Y N N -9.182 45.418 -5.564 5.788 -0.454 0.082 C6 LIG 3 EZR C7 C7 C 0 1 Y N N 2.917 46.132 -1.673 -6.911 0.216 -1.319 C7 LIG 4 EZR C8 C8 C 0 1 Y N N -1.269 46.267 -1.132 -3.321 -1.952 -0.092 C8 LIG 5 EZR C10 C10 C 0 1 Y N N -3.406 46.194 -2.289 -0.912 -1.761 -0.029 C10 LIG 6 EZR C13 C13 C 0 1 Y N N -7.274 46.007 -4.347 3.469 -1.111 0.061 C13 LIG 7 EZR C15 C15 C 0 1 Y N N -2.625 46.489 -1.193 -2.072 -2.557 0.001 C15 LIG 8 EZR C17 C17 C 0 1 Y N N 3.419 44.920 -2.093 -7.225 1.292 -0.495 C17 LIG 9 EZR C20 C20 C 0 1 Y N N -5.911 46.316 -2.727 1.652 -2.313 0.102 C20 LIG 10 EZR C21 C21 C 0 1 N N N -6.021 45.556 -7.033 4.562 2.022 1.026 C21 LIG 11 EZR C22 C22 C 0 1 N N N -8.175 46.228 -7.924 4.564 1.797 -1.384 C22 LIG 12 EZR C24 C24 C 0 1 N N N -7.528 46.945 -9.095 4.070 3.240 -1.519 C24 LIG 13 EZR C26 C26 C 0 1 N N N 1.004 42.102 -3.592 -4.532 2.726 2.229 C26 LIG 14 EZR C1 C1 C 0 1 Y N N -9.840 45.052 -4.412 6.163 -1.784 0.206 C1 LIG 15 EZR C2 C2 C 0 1 Y N N -2.842 45.658 -3.431 -1.019 -0.373 -0.150 C2 LIG 16 EZR C3 C3 C 0 1 Y N N -1.482 45.446 -3.381 -2.248 0.211 -0.240 C3 LIG 17 EZR C9 C9 C 0 1 Y N N 2.566 43.960 -2.590 -6.295 1.762 0.423 C9 LIG 18 EZR C11 C11 C 0 1 Y N N -0.710 45.729 -2.270 -3.409 -0.572 -0.211 C11 LIG 19 EZR C12 C12 C 0 1 Y N N 0.706 45.440 -2.245 -4.738 0.077 -0.310 C12 LIG 20 EZR C14 C14 C 0 1 Y N N -7.952 45.625 -3.206 3.861 -2.453 0.187 C14 LIG 21 EZR C16 C16 C 0 1 Y N N -7.888 45.900 -5.587 4.451 -0.108 0.008 C16 LIG 22 EZR C18 C18 C 0 1 Y N N 1.210 44.224 -2.670 -5.053 1.159 0.519 C18 LIG 23 EZR C19 C19 C 0 1 Y N N -4.718 46.559 -1.903 0.223 -2.684 0.086 C19 LIG 24 EZR C23 C23 C 0 1 N N N -5.270 46.330 -8.098 4.067 3.464 0.891 C23 LIG 25 EZR C25 C25 C 0 1 N N N -6.034 45.268 -10.209 6.017 4.125 -0.384 C25 LIG 26 EZR N27 N27 N 0 1 Y N N -6.004 46.422 -4.030 2.115 -1.089 0.014 N27 LIG 27 EZR N28 N28 N 0 1 Y N N -4.765 47.039 -0.656 -0.264 -3.901 0.174 N28 LIG 28 EZR N29 N29 N 0 1 Y N N -7.070 45.842 -2.192 2.695 -3.195 0.211 N29 LIG 29 EZR N30 N30 N 0 1 Y N N -3.480 47.006 -0.259 -1.661 -3.860 0.124 N30 LIG 30 EZR N31 N31 N 0 1 N N N -7.265 46.264 -6.799 4.080 1.233 -0.117 N31 LIG 31 EZR N32 N32 N 0 1 N N N 4.802 44.682 -2.018 -8.477 1.901 -0.592 N32 LIG 32 EZR N33 N33 N 0 1 N N N -6.134 46.445 -9.307 4.551 4.028 -0.377 N33 LIG 33 EZR O34 O34 O 0 1 N N N 0.317 43.277 -3.170 -4.141 1.618 1.416 O34 LIG 34 EZR H4 H4 H 0 1 N N N 1.184 47.334 -1.394 -5.437 -1.227 -1.867 H4 LIG 35 EZR H5 H5 H 0 1 N N N -9.740 44.865 -2.258 5.512 -3.812 0.352 H5 LIG 36 EZR H6 H6 H 0 1 N N N -9.707 45.323 -6.503 6.545 0.315 0.042 H6 LIG 37 EZR H7 H7 H 0 1 N N N 3.587 46.887 -1.289 -7.638 -0.146 -2.032 H7 LIG 38 EZR H8 H8 H 0 1 N N N -0.684 46.498 -0.254 -4.218 -2.553 -0.075 H8 LIG 39 EZR H21 H21 H 0 1 N N N -6.223 44.530 -7.376 5.651 2.011 1.042 H21 LIG 40 EZR H21A H21A H 0 0 N N N -5.429 45.484 -6.108 4.180 1.591 1.952 H21A LIG 41 EZR H22 H22 H 0 1 N N N -9.117 46.729 -7.656 4.184 1.204 -2.216 H22 LIG 42 EZR H22A H22A H 0 0 N N N -8.392 45.185 -8.197 5.654 1.784 -1.396 H22A LIG 43 EZR H24 H24 H 0 1 N N N -8.120 46.760 -10.003 4.451 3.670 -2.445 H24 LIG 44 EZR H24A H24A H 0 0 N N N -7.492 48.023 -8.878 2.980 3.251 -1.535 H24A LIG 45 EZR H26 H26 H 0 1 N N N 1.181 42.150 -4.677 -3.715 2.991 2.899 H26 LIG 46 EZR H26A H26A H 0 0 N N N 1.968 42.032 -3.066 -4.770 3.578 1.592 H26A LIG 47 EZR H26B H26B H 0 0 N N N 0.394 41.217 -3.359 -5.410 2.455 2.816 H26B LIG 48 EZR H1 H1 H 0 1 N N N -10.852 44.682 -4.480 7.210 -2.042 0.262 H1 LIG 49 EZR H2 H2 H 0 1 N N N -3.429 45.421 -4.306 -0.128 0.238 -0.172 H2 LIG 50 EZR H3 H3 H 0 1 N N N -0.994 45.038 -4.254 -2.326 1.284 -0.333 H3 LIG 51 EZR H9 H9 H 0 1 N N N 2.953 43.006 -2.916 -6.541 2.598 1.061 H9 LIG 52 EZR H23 H23 H 0 1 N N N -5.023 47.334 -7.722 2.977 3.477 0.903 H23 LIG 53 EZR H23A H23A H 0 0 N N N -4.338 45.805 -8.354 4.448 4.058 1.722 H23A LIG 54 EZR H25 H25 H 0 1 N N N -6.009 45.608 -11.255 6.345 4.608 -1.305 H25 LIG 55 EZR H25A H25A H 0 0 N N N -5.113 44.710 -9.983 6.347 4.714 0.472 H25A LIG 56 EZR H25B H25B H 0 0 N N N -6.906 44.615 -10.057 6.448 3.125 -0.325 H25B LIG 57 EZR HN29 HN29 H 0 0 N N N -7.244 45.681 -1.220 2.628 -4.159 0.290 HN29 LIG 58 EZR HN30 HN30 H 0 0 N N N -3.178 47.330 0.637 -2.246 -4.632 0.171 HN30 LIG 59 EZR HN32 HN32 H 0 0 N N N 5.182 44.625 -2.941 -9.127 1.574 -1.233 HN32 LIG 60 EZR HN3A HN3A H 0 0 N N N 5.242 45.430 -1.522 -8.696 2.652 -0.018 HN3A LIG 61 # 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 EZR C4 C7 DOUB Y N 1 EZR C4 C12 SING Y N 2 EZR C5 C1 DOUB Y N 3 EZR C5 C14 SING Y N 4 EZR C6 C1 SING Y N 5 EZR C6 C16 DOUB Y N 6 EZR C7 C17 SING Y N 7 EZR C8 C15 DOUB Y N 8 EZR C8 C11 SING Y N 9 EZR C10 C15 SING Y N 10 EZR C10 C2 DOUB Y N 11 EZR C10 C19 SING Y N 12 EZR C13 C14 DOUB Y N 13 EZR C13 C16 SING Y N 14 EZR C13 N27 SING Y N 15 EZR C15 N30 SING Y N 16 EZR C17 C9 DOUB Y N 17 EZR C17 N32 SING N N 18 EZR C20 C19 SING Y N 19 EZR C20 N27 DOUB Y N 20 EZR C20 N29 SING Y N 21 EZR C21 C23 SING N N 22 EZR C21 N31 SING N N 23 EZR C22 C24 SING N N 24 EZR C22 N31 SING N N 25 EZR C24 N33 SING N N 26 EZR C26 O34 SING N N 27 EZR C2 C3 SING Y N 28 EZR C3 C11 DOUB Y N 29 EZR C9 C18 SING Y N 30 EZR C11 C12 SING Y N 31 EZR C12 C18 DOUB Y N 32 EZR C14 N29 SING Y N 33 EZR C16 N31 SING N N 34 EZR C18 O34 SING N N 35 EZR C19 N28 DOUB Y N 36 EZR C23 N33 SING N N 37 EZR C25 N33 SING N N 38 EZR N28 N30 SING Y N 39 EZR C4 H4 SING N N 40 EZR C5 H5 SING N N 41 EZR C6 H6 SING N N 42 EZR C7 H7 SING N N 43 EZR C8 H8 SING N N 44 EZR C21 H21 SING N N 45 EZR C21 H21A SING N N 46 EZR C22 H22 SING N N 47 EZR C22 H22A SING N N 48 EZR C24 H24 SING N N 49 EZR C24 H24A SING N N 50 EZR C26 H26 SING N N 51 EZR C26 H26A SING N N 52 EZR C26 H26B SING N N 53 EZR C1 H1 SING N N 54 EZR C2 H2 SING N N 55 EZR C3 H3 SING N N 56 EZR C9 H9 SING N N 57 EZR C23 H23 SING N N 58 EZR C23 H23A SING N N 59 EZR C25 H25 SING N N 60 EZR C25 H25A SING N N 61 EZR C25 H25B SING N N 62 EZR N29 HN29 SING N N 63 EZR N30 HN30 SING N N 64 EZR N32 HN32 SING N N 65 EZR N32 HN3A SING N N 66 # 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 EZR SMILES ACDLabs 10.04 "O(c1cc(N)ccc1c2cc3c(cc2)c(nn3)c6nc5c(N4CCN(C)CC4)cccc5n6)C" EZR SMILES_CANONICAL CACTVS 3.341 "COc1cc(N)ccc1c2ccc3c([nH]nc3c4[nH]c5cccc(N6CCN(C)CC6)c5n4)c2" EZR SMILES CACTVS 3.341 "COc1cc(N)ccc1c2ccc3c([nH]nc3c4[nH]c5cccc(N6CCN(C)CC6)c5n4)c2" EZR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)c2cccc3c2nc([nH]3)c4c5ccc(cc5[nH]n4)c6ccc(cc6OC)N" EZR SMILES "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)c2cccc3c2nc([nH]3)c4c5ccc(cc5[nH]n4)c6ccc(cc6OC)N" EZR InChI InChI 1.03 "InChI=1S/C26H27N7O/c1-32-10-12-33(13-11-32)22-5-3-4-20-25(22)29-26(28-20)24-19-8-6-16(14-21(19)30-31-24)18-9-7-17(27)15-23(18)34-2/h3-9,14-15H,10-13,27H2,1-2H3,(H,28,29)(H,30,31)" EZR InChIKey InChI 1.03 XONAFDRMWJEXGF-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 EZR "SYSTEMATIC NAME" ACDLabs 10.04 "3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline" EZR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EZR "Create component" 2008-10-24 RCSB EZR "Modify aromatic_flag" 2011-06-04 RCSB EZR "Modify descriptor" 2011-06-04 RCSB #