data_NUM # _chem_comp.id NUM _chem_comp.name "N-[2-(4-hydroxyphenyl)ethyl]pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-28 _chem_comp.pdbx_modified_date 2019-08-02 _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 242.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NUM _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 5QR0 _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 NUM N1 N1 N 0 1 N N N 39.915 0.696 26.621 -1.053 0.255 -0.007 N1 NUM 1 NUM C4 C1 C 0 1 Y N N 43.692 1.056 26.226 2.698 0.617 -0.004 C4 NUM 2 NUM C5 C2 C 0 1 N N N 42.266 1.481 26.498 1.257 1.057 -0.009 C5 NUM 3 NUM C6 C3 C 0 1 N N N 41.270 0.381 26.172 0.348 -0.173 -0.003 C6 NUM 4 NUM C7 C4 C 0 1 N N N 39.535 0.536 27.891 -2.039 -0.664 -0.003 C7 NUM 5 NUM C8 C5 C 0 1 Y N N 38.120 0.952 28.202 -3.456 -0.230 -0.001 C8 NUM 6 NUM C10 C6 C 0 1 Y N N 36.460 1.609 29.766 -5.791 -0.765 0.005 C10 NUM 7 NUM C13 C7 C 0 1 Y N N 44.220 1.079 24.942 3.355 0.417 1.196 C13 NUM 8 NUM C1 C8 C 0 1 Y N N 46.328 0.253 25.737 5.344 -0.192 0.004 C1 NUM 9 NUM C11 C9 C 0 1 Y N N 35.573 1.709 28.722 -6.051 0.597 0.002 C11 NUM 10 NUM C12 C10 C 0 1 Y N N 36.019 1.418 27.452 -4.992 1.491 0.003 C12 NUM 11 NUM C14 C11 C 0 1 Y N N 45.526 0.682 24.691 4.676 0.013 1.203 C14 NUM 12 NUM C2 C12 C 0 1 Y N N 45.821 0.223 27.025 4.681 0.003 -1.199 C2 NUM 13 NUM C3 C13 C 0 1 Y N N 44.515 0.625 27.258 3.360 0.407 -1.200 C3 NUM 14 NUM C9 C14 C 0 1 Y N N 37.761 1.228 29.505 -4.470 -1.185 0.004 C9 NUM 15 NUM N2 N2 N 0 1 Y N N 37.271 1.040 27.171 -3.748 1.064 0.001 N2 NUM 16 NUM O1 O1 O 0 1 N N N 47.616 -0.140 25.512 6.643 -0.590 0.008 O1 NUM 17 NUM O2 O2 O 0 1 N N N 40.268 0.101 28.779 -1.766 -1.848 0.000 O2 NUM 18 NUM H1 H1 H 0 1 N N N 39.252 1.042 25.957 -1.271 1.201 -0.009 H1 NUM 19 NUM H2 H2 H 0 1 N N N 42.035 2.363 25.882 1.059 1.661 0.877 H2 NUM 20 NUM H3 H3 H 0 1 N N N 42.171 1.742 27.562 1.061 1.649 -0.903 H3 NUM 21 NUM H4 H4 H 0 1 N N N 41.254 0.232 25.082 0.544 -0.765 0.891 H4 NUM 22 NUM H5 H5 H 0 1 N N N 41.597 -0.547 26.664 0.546 -0.776 -0.888 H5 NUM 23 NUM H6 H6 H 0 1 N N N 36.144 1.825 30.776 -6.599 -1.481 0.009 H6 NUM 24 NUM H7 H7 H 0 1 N N N 43.602 1.413 24.122 2.835 0.578 2.128 H7 NUM 25 NUM H8 H8 H 0 1 N N N 34.550 2.009 28.893 -7.069 0.957 0.002 H8 NUM 26 NUM H9 H9 H 0 1 N N N 35.317 1.500 26.635 -5.191 2.552 -0.000 H9 NUM 27 NUM H10 H10 H 0 1 N N N 45.916 0.707 23.684 5.189 -0.142 2.141 H10 NUM 28 NUM H11 H11 H 0 1 N N N 46.440 -0.112 27.844 5.199 -0.156 -2.133 H11 NUM 29 NUM H12 H12 H 0 1 N N N 44.128 0.602 28.266 2.843 0.560 -2.137 H12 NUM 30 NUM H13 H13 H 0 1 N N N 38.483 1.148 30.304 -4.231 -2.238 0.006 H13 NUM 31 NUM H14 H14 H 0 1 N N N 48.016 -0.401 26.333 7.278 0.140 0.004 H14 NUM 32 # # 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 NUM C14 C13 DOUB Y N 1 NUM C14 C1 SING Y N 2 NUM C13 C4 SING Y N 3 NUM O1 C1 SING N N 4 NUM C1 C2 DOUB Y N 5 NUM C6 C5 SING N N 6 NUM C6 N1 SING N N 7 NUM C4 C5 SING N N 8 NUM C4 C3 DOUB Y N 9 NUM N1 C7 SING N N 10 NUM C2 C3 SING Y N 11 NUM N2 C12 DOUB Y N 12 NUM N2 C8 SING Y N 13 NUM C12 C11 SING Y N 14 NUM C7 C8 SING N N 15 NUM C7 O2 DOUB N N 16 NUM C8 C9 DOUB Y N 17 NUM C11 C10 DOUB Y N 18 NUM C9 C10 SING Y N 19 NUM N1 H1 SING N N 20 NUM C5 H2 SING N N 21 NUM C5 H3 SING N N 22 NUM C6 H4 SING N N 23 NUM C6 H5 SING N N 24 NUM C10 H6 SING N N 25 NUM C13 H7 SING N N 26 NUM C11 H8 SING N N 27 NUM C12 H9 SING N N 28 NUM C14 H10 SING N N 29 NUM C2 H11 SING N N 30 NUM C3 H12 SING N N 31 NUM C9 H13 SING N N 32 NUM O1 H14 SING N N 33 # # 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 NUM SMILES ACDLabs 12.01 "N(C(c1ccccn1)=O)CCc2ccc(cc2)O" NUM InChI InChI 1.03 "InChI=1S/C14H14N2O2/c17-12-6-4-11(5-7-12)8-10-16-14(18)13-3-1-2-9-15-13/h1-7,9,17H,8,10H2,(H,16,18)" NUM InChIKey InChI 1.03 YXENGKAXLJYJOP-UHFFFAOYSA-N NUM SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(CCNC(=O)c2ccccn2)cc1" NUM SMILES CACTVS 3.385 "Oc1ccc(CCNC(=O)c2ccccn2)cc1" NUM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)C(=O)NCCc2ccc(cc2)O" NUM SMILES "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)C(=O)NCCc2ccc(cc2)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 NUM "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(4-hydroxyphenyl)ethyl]pyridine-2-carboxamide" NUM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-(4-hydroxyphenyl)ethyl]pyridine-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NUM "Create component" 2019-05-28 RCSB NUM "Initial release" 2019-08-07 RCSB ##