data_8HZ # _chem_comp.id 8HZ _chem_comp.name "4-[8-methyl-3-[(4-methylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-08 _chem_comp.pdbx_modified_date 2017-05-26 _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 329.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8HZ _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 5N18 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8HZ C1 C1 C 0 1 Y N N 59.306 7.258 33.479 -0.743 -2.572 0.088 C1 8HZ 1 8HZ C2 C2 C 0 1 Y N N 58.990 5.812 33.614 -1.558 -3.694 0.349 C2 8HZ 2 8HZ C5 C3 C 0 1 Y N N 60.835 5.357 32.169 -3.394 -2.524 -0.645 C5 8HZ 3 8HZ C6 C4 C 0 1 Y N N 59.780 4.894 32.941 -2.867 -3.666 -0.015 C6 8HZ 4 8HZ C7 C5 C 0 1 Y N N 59.308 9.461 33.658 0.849 -1.102 -0.113 C7 8HZ 5 8HZ C8 C6 C 0 1 Y N N 58.917 10.843 34.038 2.182 -0.459 -0.030 C8 8HZ 6 8HZ C9 C7 C 0 1 Y N N 57.563 11.112 34.170 3.006 -0.698 1.069 C9 8HZ 7 8HZ C10 C8 C 0 1 Y N N 57.131 12.383 34.518 4.246 -0.099 1.143 C10 8HZ 8 8HZ C11 C9 C 0 1 Y N N 59.859 11.841 34.249 2.617 0.382 -1.054 C11 8HZ 9 8HZ C12 C10 C 0 1 Y N N 59.424 13.117 34.599 3.858 0.978 -0.974 C12 8HZ 10 8HZ C14 C11 C 0 1 Y N N 62.632 9.648 32.279 -1.136 1.719 -0.593 C14 8HZ 11 8HZ C15 C12 C 0 1 Y N N 63.460 10.338 31.402 -1.652 1.493 0.677 C15 8HZ 12 8HZ C17 C13 C 0 1 Y N N 63.200 8.838 33.261 -1.352 2.940 -1.220 C17 8HZ 13 8HZ C18 C14 C 0 1 Y N N 64.581 8.710 33.354 -2.079 3.924 -0.580 C18 8HZ 14 8HZ C19 C15 C 0 1 Y N N 65.402 9.405 32.474 -2.590 3.696 0.685 C19 8HZ 15 8HZ C20 C16 C 0 1 N N N 66.900 9.278 32.569 -3.382 4.773 1.381 C20 8HZ 16 8HZ O O1 O 0 1 N N N 57.628 14.632 35.073 5.897 1.331 0.200 O 8HZ 17 8HZ C13 C17 C 0 1 Y N N 58.065 13.387 34.733 4.674 0.742 0.124 C13 8HZ 18 8HZ C C18 C 0 1 Y N N 60.390 8.967 32.790 -0.287 -0.544 -0.662 C 8HZ 19 8HZ N2 N1 N 0 1 N N N 61.282 9.779 32.161 -0.398 0.724 -1.236 N2 8HZ 20 8HZ C16 C19 C 0 1 Y N N 64.843 10.218 31.497 -2.378 2.482 1.312 C16 8HZ 21 8HZ N1 N2 N 0 1 Y N N 58.681 8.332 34.037 0.536 -2.333 0.329 N1 8HZ 22 8HZ N N3 N 0 1 Y N N 60.351 7.633 32.707 -1.285 -1.471 -0.535 N 8HZ 23 8HZ C4 C20 C 0 1 Y N N 61.098 6.721 32.066 -2.604 -1.461 -0.898 C4 8HZ 24 8HZ C3 C21 C 0 1 N N N 57.833 5.360 34.464 -0.982 -4.912 1.023 C3 8HZ 25 8HZ H1 H1 H 0 1 N N N 61.460 4.652 31.641 -4.434 -2.502 -0.934 H1 8HZ 26 8HZ H2 H2 H 0 1 N N N 59.578 3.836 33.016 -3.501 -4.519 0.178 H2 8HZ 27 8HZ H3 H3 H 0 1 N N N 56.841 10.327 34.001 2.673 -1.352 1.862 H3 8HZ 28 8HZ H4 H4 H 0 1 N N N 56.076 12.590 34.621 4.884 -0.283 1.994 H4 8HZ 29 8HZ H5 H5 H 0 1 N N N 60.913 11.631 34.143 1.983 0.566 -1.909 H5 8HZ 30 8HZ H6 H6 H 0 1 N N N 60.146 13.902 34.768 4.196 1.629 -1.767 H6 8HZ 31 8HZ H7 H7 H 0 1 N N N 63.027 10.971 30.642 -1.487 0.545 1.167 H7 8HZ 32 8HZ H8 H8 H 0 1 N N N 62.564 8.307 33.953 -0.952 3.120 -2.207 H8 8HZ 33 8HZ H9 H9 H 0 1 N N N 65.015 8.071 34.109 -2.247 4.874 -1.066 H9 8HZ 34 8HZ H10 H10 H 0 1 N N N 67.292 10.050 33.248 -4.438 4.665 1.133 H10 8HZ 35 8HZ H11 H11 H 0 1 N N N 67.160 8.282 32.958 -3.252 4.681 2.459 H11 8HZ 36 8HZ H12 H12 H 0 1 N N N 67.343 9.409 31.571 -3.030 5.751 1.055 H12 8HZ 37 8HZ H13 H13 H 0 1 N N N 58.374 15.210 35.187 6.609 0.811 -0.197 H13 8HZ 38 8HZ H14 H14 H 0 1 N N N 60.927 10.512 31.581 0.039 0.913 -2.081 H14 8HZ 39 8HZ H15 H15 H 0 1 N N N 65.481 10.757 30.812 -2.779 2.307 2.299 H15 8HZ 40 8HZ H17 H17 H 0 1 N N N 61.924 7.053 31.455 -3.019 -0.589 -1.382 H17 8HZ 41 8HZ H18 H18 H 0 1 N N N 58.179 5.188 35.494 -1.089 -4.813 2.104 H18 8HZ 42 8HZ H19 H19 H 0 1 N N N 57.053 6.136 34.464 -1.514 -5.801 0.685 H19 8HZ 43 8HZ H20 H20 H 0 1 N N N 57.421 4.426 34.055 0.075 -5.002 0.770 H20 8HZ 44 # 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 8HZ C15 C16 DOUB Y N 1 8HZ C15 C14 SING Y N 2 8HZ C16 C19 SING Y N 3 8HZ C4 C5 DOUB Y N 4 8HZ C4 N SING Y N 5 8HZ N2 C14 SING N N 6 8HZ N2 C SING N N 7 8HZ C5 C6 SING Y N 8 8HZ C14 C17 DOUB Y N 9 8HZ C19 C20 SING N N 10 8HZ C19 C18 DOUB Y N 11 8HZ N C SING Y N 12 8HZ N C1 SING Y N 13 8HZ C C7 DOUB Y N 14 8HZ C6 C2 DOUB Y N 15 8HZ C17 C18 SING Y N 16 8HZ C1 C2 SING Y N 17 8HZ C1 N1 DOUB Y N 18 8HZ C2 C3 SING N N 19 8HZ C7 N1 SING Y N 20 8HZ C7 C8 SING N N 21 8HZ C8 C9 DOUB Y N 22 8HZ C8 C11 SING Y N 23 8HZ C9 C10 SING Y N 24 8HZ C11 C12 DOUB Y N 25 8HZ C10 C13 DOUB Y N 26 8HZ C12 C13 SING Y N 27 8HZ C13 O SING N N 28 8HZ C5 H1 SING N N 29 8HZ C6 H2 SING N N 30 8HZ C9 H3 SING N N 31 8HZ C10 H4 SING N N 32 8HZ C11 H5 SING N N 33 8HZ C12 H6 SING N N 34 8HZ C15 H7 SING N N 35 8HZ C17 H8 SING N N 36 8HZ C18 H9 SING N N 37 8HZ C20 H10 SING N N 38 8HZ C20 H11 SING N N 39 8HZ C20 H12 SING N N 40 8HZ O H13 SING N N 41 8HZ N2 H14 SING N N 42 8HZ C16 H15 SING N N 43 8HZ C4 H17 SING N N 44 8HZ C3 H18 SING N N 45 8HZ C3 H19 SING N N 46 8HZ C3 H20 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 8HZ InChI InChI 1.03 "InChI=1S/C21H19N3O/c1-14-5-9-17(10-6-14)22-21-19(16-7-11-18(25)12-8-16)23-20-15(2)4-3-13-24(20)21/h3-13,22,25H,1-2H3" 8HZ InChIKey InChI 1.03 KPRSGDIGCGTRAS-UHFFFAOYSA-N 8HZ SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(Nc2n3cccc(C)c3nc2c4ccc(O)cc4)cc1" 8HZ SMILES CACTVS 3.385 "Cc1ccc(Nc2n3cccc(C)c3nc2c4ccc(O)cc4)cc1" 8HZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)Nc2c(nc3n2cccc3C)c4ccc(cc4)O" 8HZ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)Nc2c(nc3n2cccc3C)c4ccc(cc4)O" # 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 8HZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[8-methyl-3-[(4-methylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8HZ "Create component" 2017-02-08 EBI 8HZ "Initial release" 2017-05-31 RCSB #