data_8JP # _chem_comp.id 8JP _chem_comp.name "6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl[3,3'-bipyridine]-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-09 _chem_comp.pdbx_modified_date 2017-10-20 _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 348.398 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8JP _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 5UQX _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 8JP C4 C1 C 0 1 Y N N 1.485 5.173 41.062 -0.228 1.319 -0.152 C4 8JP 1 8JP C14 C2 C 0 1 Y N N 2.792 9.453 40.294 4.181 0.046 0.974 C14 8JP 2 8JP C5 C3 C 0 1 Y N N 0.185 5.071 40.585 0.061 2.671 -0.330 C5 8JP 3 8JP C11 C4 C 0 1 Y N N 3.539 9.711 37.628 4.539 -1.879 -0.995 C11 8JP 4 8JP C7 C5 C 0 1 Y N N 0.392 7.043 39.382 2.333 2.258 -0.350 C7 8JP 5 8JP C8 C6 C 0 1 Y N N 1.723 7.230 39.815 2.127 0.882 -0.166 C8 8JP 6 8JP C9 C7 C 0 1 Y N N 2.479 8.435 39.370 3.280 -0.047 -0.086 C9 8JP 7 8JP C10 C8 C 0 1 Y N N 2.851 8.577 38.031 3.466 -1.016 -1.072 C10 8JP 8 8JP C12 C9 C 0 1 Y N N 3.852 10.713 38.552 5.438 -1.779 0.059 C12 8JP 9 8JP C13 C10 C 0 1 Y N N 3.494 10.578 39.909 5.255 -0.816 1.042 C13 8JP 10 8JP C3 C11 C 0 1 Y N N 2.281 6.275 40.678 0.825 0.402 -0.065 C3 8JP 11 8JP C1 C12 C 0 1 N N N 3.612 7.063 42.594 0.507 -1.379 1.631 C1 8JP 12 8JP C2 C13 C 0 1 N N N 3.689 6.417 41.202 0.555 -1.067 0.134 C2 8JP 13 8JP N6 N1 N 0 1 Y N N -0.308 5.992 39.782 1.307 3.091 -0.422 N6 8JP 14 8JP O15 O1 O 0 1 N N N 4.547 11.815 38.130 6.494 -2.631 0.132 O15 8JP 15 8JP N16 N2 N 0 1 N N N -0.206 7.954 38.515 3.625 2.751 -0.453 N16 8JP 16 8JP C17 C14 C 0 1 Y N N 1.964 4.118 41.990 -1.633 0.860 -0.049 C17 8JP 17 8JP C18 C15 C 0 1 Y N N 1.541 4.178 43.322 -2.520 1.485 0.832 C18 8JP 18 8JP C19 C16 C 0 1 Y N N 1.959 3.202 44.210 -3.821 1.022 0.894 C19 8JP 19 8JP C20 C17 C 0 1 Y N N 2.805 2.199 43.749 -4.203 -0.045 0.080 C20 8JP 20 8JP N21 N3 N 0 1 Y N N 3.200 2.163 42.467 -3.333 -0.616 -0.745 N21 8JP 21 8JP C22 C18 C 0 1 Y N N 2.811 3.072 41.595 -2.091 -0.200 -0.836 C22 8JP 22 8JP C23 C19 C 0 1 N N N 3.235 1.171 44.725 -5.593 -0.548 0.139 C23 8JP 23 8JP O24 O2 O 0 1 N N N 3.077 1.374 45.913 -6.395 -0.031 0.892 O24 8JP 24 8JP N25 N4 N 0 1 N N N 3.758 -0.002 44.332 -5.970 -1.579 -0.643 N25 8JP 25 8JP C26 C20 C 0 1 N N N 4.150 -0.966 45.362 -7.347 -2.076 -0.585 C26 8JP 26 8JP H1 H1 H 0 1 N N N 2.477 9.351 41.322 4.040 0.795 1.738 H1 8JP 27 8JP H2 H2 H 0 1 N N N -0.427 4.230 40.875 -0.747 3.384 -0.394 H2 8JP 28 8JP H3 H3 H 0 1 N N N 3.835 9.821 36.595 4.683 -2.630 -1.758 H3 8JP 29 8JP H4 H4 H 0 1 N N N 2.604 7.808 37.314 2.770 -1.091 -1.894 H4 8JP 30 8JP H5 H5 H 0 1 N N N 3.762 11.336 40.630 5.956 -0.741 1.860 H5 8JP 31 8JP H6 H6 H 0 1 N N N 4.627 7.179 43.002 1.463 -1.119 2.087 H6 8JP 32 8JP H7 H7 H 0 1 N N N 3.134 8.050 42.514 -0.288 -0.797 2.098 H7 8JP 33 8JP H8 H8 H 0 1 N N N 3.019 6.422 43.263 0.312 -2.441 1.775 H8 8JP 34 8JP H9 H9 H 0 1 N N N 4.162 5.427 41.275 -0.400 -1.326 -0.322 H9 8JP 35 8JP H10 H10 H 0 1 N N N 4.277 7.055 40.526 1.350 -1.649 -0.333 H10 8JP 36 8JP H11 H11 H 0 1 N N N 4.684 12.403 38.863 7.288 -2.312 -0.317 H11 8JP 37 8JP H12 H12 H 0 1 N N N -1.139 7.657 38.310 3.773 3.702 -0.576 H12 8JP 38 8JP H13 H13 H 0 1 N N N -0.230 8.857 38.945 4.381 2.145 -0.401 H13 8JP 39 8JP H14 H14 H 0 1 N N N 0.895 4.977 43.654 -2.197 2.310 1.450 H14 8JP 40 8JP H15 H15 H 0 1 N N N 1.635 3.219 45.240 -4.534 1.481 1.563 H15 8JP 41 8JP H16 H16 H 0 1 N N N 3.147 3.011 40.570 -1.414 -0.687 -1.523 H16 8JP 42 8JP H17 H17 H 0 1 N N N 3.877 -0.211 43.361 -5.331 -1.991 -1.244 H17 8JP 43 8JP H18 H18 H 0 1 N N N 4.557 -1.869 44.884 -7.568 -2.418 0.426 H18 8JP 44 8JP H19 H19 H 0 1 N N N 4.916 -0.517 46.011 -8.035 -1.275 -0.855 H19 8JP 45 8JP H20 H20 H 0 1 N N N 3.271 -1.236 45.965 -7.463 -2.906 -1.283 H20 8JP 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 8JP C11 C10 DOUB Y N 1 8JP C11 C12 SING Y N 2 8JP C10 C9 SING Y N 3 8JP O15 C12 SING N N 4 8JP N16 C7 SING N N 5 8JP C12 C13 DOUB Y N 6 8JP C9 C8 SING N N 7 8JP C9 C14 DOUB Y N 8 8JP C7 N6 DOUB Y N 9 8JP C7 C8 SING Y N 10 8JP N6 C5 SING Y N 11 8JP C8 C3 DOUB Y N 12 8JP C13 C14 SING Y N 13 8JP C5 C4 DOUB Y N 14 8JP C3 C4 SING Y N 15 8JP C3 C2 SING N N 16 8JP C4 C17 SING N N 17 8JP C2 C1 SING N N 18 8JP C22 C17 DOUB Y N 19 8JP C22 N21 SING Y N 20 8JP C17 C18 SING Y N 21 8JP N21 C20 DOUB Y N 22 8JP C18 C19 DOUB Y N 23 8JP C20 C19 SING Y N 24 8JP C20 C23 SING N N 25 8JP N25 C23 SING N N 26 8JP N25 C26 SING N N 27 8JP C23 O24 DOUB N N 28 8JP C14 H1 SING N N 29 8JP C5 H2 SING N N 30 8JP C11 H3 SING N N 31 8JP C10 H4 SING N N 32 8JP C13 H5 SING N N 33 8JP C1 H6 SING N N 34 8JP C1 H7 SING N N 35 8JP C1 H8 SING N N 36 8JP C2 H9 SING N N 37 8JP C2 H10 SING N N 38 8JP O15 H11 SING N N 39 8JP N16 H12 SING N N 40 8JP N16 H13 SING N N 41 8JP C18 H14 SING N N 42 8JP C19 H15 SING N N 43 8JP C22 H16 SING N N 44 8JP N25 H17 SING N N 45 8JP C26 H18 SING N N 46 8JP C26 H19 SING N N 47 8JP C26 H20 SING N N 48 # 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 8JP SMILES ACDLabs 12.01 "c2(c1ccc(C(=O)NC)nc1)cnc(c(c2CC)c3ccc(cc3)O)N" 8JP InChI InChI 1.03 "InChI=1S/C20H20N4O2/c1-3-15-16(13-6-9-17(23-10-13)20(26)22-2)11-24-19(21)18(15)12-4-7-14(25)8-5-12/h4-11,25H,3H2,1-2H3,(H2,21,24)(H,22,26)" 8JP InChIKey InChI 1.03 UCYSSYGGXOFJKK-UHFFFAOYSA-N 8JP SMILES_CANONICAL CACTVS 3.385 "CCc1c(cnc(N)c1c2ccc(O)cc2)c3ccc(nc3)C(=O)NC" 8JP SMILES CACTVS 3.385 "CCc1c(cnc(N)c1c2ccc(O)cc2)c3ccc(nc3)C(=O)NC" 8JP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1c(cnc(c1c2ccc(cc2)O)N)c3ccc(nc3)C(=O)NC" 8JP SMILES "OpenEye OEToolkits" 2.0.6 "CCc1c(cnc(c1c2ccc(cc2)O)N)c3ccc(nc3)C(=O)NC" # 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 8JP "SYSTEMATIC NAME" ACDLabs 12.01 "6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl[3,3'-bipyridine]-6-carboxamide" 8JP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[6-azanyl-4-ethyl-5-(4-hydroxyphenyl)pyridin-3-yl]-~{N}-methyl-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 8JP "Create component" 2017-02-09 RCSB 8JP "Initial release" 2017-10-25 RCSB #