data_53K # _chem_comp.id 53K _chem_comp.name "2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H19 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-21 _chem_comp.pdbx_modified_date 2015-08-07 _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 357.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 53K _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 5CPF _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 53K N1 N1 N 0 1 Y N N -4.738 -9.350 37.927 -2.231 -1.171 0.465 N1 53K 1 53K N3 N2 N 0 1 Y N N -4.117 -9.160 39.172 -2.338 -0.333 1.434 N3 53K 2 53K C4 C1 C 0 1 Y N N -11.571 -4.540 34.688 7.184 -0.794 -0.672 C4 53K 3 53K C5 C2 C 0 1 Y N N -10.892 -5.506 35.431 6.007 -1.520 -0.679 C5 53K 4 53K C6 C3 C 0 1 Y N N -9.500 -5.573 35.408 4.796 -0.875 -0.520 C6 53K 5 53K C7 C4 C 0 1 Y N N -8.789 -4.664 34.634 4.761 0.502 -0.354 C7 53K 6 53K C8 C5 C 0 1 Y N N -6.634 -5.644 35.141 2.448 0.378 -0.100 C8 53K 7 53K C10 C6 C 0 1 Y N N -5.471 -6.599 37.023 0.554 -0.671 -1.130 C10 53K 8 53K C13 C7 C 0 1 Y N N -5.824 -10.119 38.047 -3.365 -1.123 -0.270 C13 53K 9 53K C15 C8 C 0 1 Y N N -6.618 -11.600 39.823 -5.521 0.227 -0.102 C15 53K 10 53K C17 C9 C 0 1 Y N N -6.877 -13.995 39.821 -7.369 0.044 -1.623 C17 53K 11 53K C20 C10 C 0 1 Y N N -7.726 -11.491 40.670 -6.215 1.196 0.619 C20 53K 12 53K C21 C11 C 0 1 Y N N -5.329 -7.654 34.871 0.916 -0.915 1.227 C21 53K 13 53K C22 C12 C 0 1 Y N N -6.141 -6.658 34.342 2.058 -0.135 1.134 C22 53K 14 53K O2 O1 O 0 1 N N N -6.477 -6.684 33.027 2.796 0.127 2.245 O2 53K 15 53K O1 O2 O 0 1 N N N -7.423 -4.675 34.563 3.570 1.139 -0.198 O1 53K 16 53K C3 C13 C 0 1 Y N N -10.841 -3.639 33.917 7.152 0.578 -0.501 C3 53K 17 53K C2 C14 C 0 1 Y N N -9.450 -3.709 33.896 5.943 1.228 -0.347 C2 53K 18 53K C1 C15 C 0 1 N N N -8.631 -2.750 33.076 5.910 2.723 -0.162 C1 53K 19 53K C11 C16 C 0 1 Y N N -4.994 -7.630 36.215 0.167 -1.181 0.095 C11 53K 20 53K C9 C17 C 0 1 Y N N -6.288 -5.603 36.491 1.692 0.107 -1.230 C9 53K 21 53K C12 C18 C 0 1 N N N -4.093 -8.708 36.781 -1.074 -2.030 0.198 C12 53K 22 53K N2 N3 N 0 1 Y N N -4.921 -9.868 40.088 -3.474 0.269 1.387 N2 53K 23 53K C14 C19 C 0 1 Y N N -5.941 -10.457 39.397 -4.164 -0.192 0.329 C14 53K 24 53K C19 C20 C 0 1 Y N N -8.408 -12.627 41.096 -7.477 1.582 0.215 C19 53K 25 53K C18 C21 C 0 1 Y N N -7.983 -13.882 40.669 -8.053 1.008 -0.904 C18 53K 26 53K C16 C22 C 0 1 Y N N -6.188 -12.858 39.395 -6.109 -0.353 -1.224 C16 53K 27 53K H1 H1 H 0 1 N N N -12.650 -4.492 34.710 8.130 -1.300 -0.796 H1 53K 28 53K H2 H2 H 0 1 N N N -11.451 -6.209 36.030 6.035 -2.591 -0.809 H2 53K 29 53K H3 H3 H 0 1 N N N -8.980 -6.323 35.985 3.876 -1.442 -0.526 H3 53K 30 53K H4 H4 H 0 1 N N N -5.205 -6.572 38.069 -0.034 -0.881 -2.011 H4 53K 31 53K H5 H5 H 0 1 N N N -6.487 -10.422 37.250 -3.593 -1.704 -1.152 H5 53K 32 53K H6 H6 H 0 1 N N N -6.553 -14.971 39.492 -7.824 -0.401 -2.495 H6 53K 33 53K H7 H7 H 0 1 N N N -8.055 -10.516 40.997 -5.766 1.645 1.493 H7 53K 34 53K H8 H8 H 0 1 N N N -4.960 -8.445 34.235 0.612 -1.315 2.182 H8 53K 35 53K H9 H9 H 0 1 N N N -7.032 -5.939 32.827 3.492 -0.521 2.417 H9 53K 36 53K H10 H10 H 0 1 N N N -11.353 -2.886 33.336 8.073 1.142 -0.496 H10 53K 37 53K H11 H11 H 0 1 N N N -8.387 -1.865 33.681 5.839 3.209 -1.135 H11 53K 38 53K H12 H12 H 0 1 N N N -7.701 -3.243 32.756 5.044 2.995 0.443 H12 53K 39 53K H13 H13 H 0 1 N N N -9.206 -2.442 32.190 6.821 3.048 0.341 H13 53K 40 53K H14 H14 H 0 1 N N N -6.651 -4.804 37.121 1.992 0.505 -2.188 H14 53K 41 53K H15 H15 H 0 1 N N N -3.895 -9.462 36.005 -0.958 -2.746 1.012 H15 53K 42 53K H16 H16 H 0 1 N N N -3.143 -8.256 37.104 -1.227 -2.565 -0.739 H16 53K 43 53K H17 H17 H 0 1 N N N -9.260 -12.536 41.753 -8.015 2.334 0.773 H17 53K 44 53K H18 H18 H 0 1 N N N -8.508 -14.769 40.993 -9.039 1.316 -1.219 H18 53K 45 53K H19 H19 H 0 1 N N N -5.333 -12.950 38.742 -5.576 -1.105 -1.787 H19 53K 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 53K O2 C22 SING N N 1 53K C1 C2 SING N N 2 53K C2 C3 DOUB Y N 3 53K C2 C7 SING Y N 4 53K C3 C4 SING Y N 5 53K C22 C21 DOUB Y N 6 53K C22 C8 SING Y N 7 53K O1 C7 SING N N 8 53K O1 C8 SING N N 9 53K C7 C6 DOUB Y N 10 53K C4 C5 DOUB Y N 11 53K C21 C11 SING Y N 12 53K C8 C9 DOUB Y N 13 53K C6 C5 SING Y N 14 53K C11 C12 SING N N 15 53K C11 C10 DOUB Y N 16 53K C9 C10 SING Y N 17 53K C12 N1 SING N N 18 53K N1 C13 SING Y N 19 53K N1 N3 SING Y N 20 53K C13 C14 DOUB Y N 21 53K N3 N2 DOUB Y N 22 53K C16 C17 DOUB Y N 23 53K C16 C15 SING Y N 24 53K C14 C15 SING N N 25 53K C14 N2 SING Y N 26 53K C17 C18 SING Y N 27 53K C15 C20 DOUB Y N 28 53K C18 C19 DOUB Y N 29 53K C20 C19 SING Y N 30 53K C4 H1 SING N N 31 53K C5 H2 SING N N 32 53K C6 H3 SING N N 33 53K C10 H4 SING N N 34 53K C13 H5 SING N N 35 53K C17 H6 SING N N 36 53K C20 H7 SING N N 37 53K C21 H8 SING N N 38 53K O2 H9 SING N N 39 53K C3 H10 SING N N 40 53K C1 H11 SING N N 41 53K C1 H12 SING N N 42 53K C1 H13 SING N N 43 53K C9 H14 SING N N 44 53K C12 H15 SING N N 45 53K C12 H16 SING N N 46 53K C19 H17 SING N N 47 53K C18 H18 SING N N 48 53K C16 H19 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 53K SMILES ACDLabs 12.01 "n2(cc(c1ccccc1)nn2)Cc3ccc(c(c3)O)Oc4ccccc4C" 53K InChI InChI 1.03 "InChI=1S/C22H19N3O2/c1-16-7-5-6-10-21(16)27-22-12-11-17(13-20(22)26)14-25-15-19(23-24-25)18-8-3-2-4-9-18/h2-13,15,26H,14H2,1H3" 53K InChIKey InChI 1.03 RXXUNJCEEGMOQJ-UHFFFAOYSA-N 53K SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1Oc2ccc(Cn3cc(nn3)c4ccccc4)cc2O" 53K SMILES CACTVS 3.385 "Cc1ccccc1Oc2ccc(Cn3cc(nn3)c4ccccc4)cc2O" 53K SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccccc1Oc2ccc(cc2O)Cn3cc(nn3)c4ccccc4" 53K SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccccc1Oc2ccc(cc2O)Cn3cc(nn3)c4ccccc4" # 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 53K "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol" 53K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(2-methylphenoxy)-5-[(4-phenyl-1,2,3-triazol-1-yl)methyl]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 53K "Create component" 2015-07-21 RCSB 53K "Initial release" 2015-08-12 RCSB #