data_47U # _chem_comp.id 47U _chem_comp.name "N-(pyridin-2-yl)-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _chem_comp.pdbx_modified_date 2016-02-26 _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 244.292 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 47U _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 4Y5G _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 47U C4 C1 C 0 1 N N N -4.622 8.669 5.965 2.482 2.077 -1.104 C4 47U 1 47U C5 C2 C 0 1 Y N N -2.434 9.492 7.071 2.010 -0.367 -0.548 C5 47U 2 47U C6 C3 C 0 1 N N N -1.612 8.231 7.097 0.786 -0.534 -1.412 C6 47U 3 47U N1 N1 N 0 1 Y N N -4.092 10.962 6.879 3.749 0.501 0.446 N1 47U 4 47U C7 C4 C 0 1 N N N -1.896 7.365 8.309 -0.443 -0.177 -0.617 C7 47U 5 47U C8 C5 C 0 1 Y N N -1.362 5.183 9.316 -2.805 -0.025 -0.426 C8 47U 6 47U N2 N2 N 0 1 N N N -1.274 6.171 8.326 -1.661 -0.252 -1.189 N2 47U 7 47U C9 C6 C 0 1 Y N N -2.591 4.850 9.901 -4.060 -0.207 -0.995 C9 47U 8 47U C10 C7 C 0 1 Y N N -2.597 3.879 10.885 -5.188 0.016 -0.225 C10 47U 9 47U C11 C8 C 0 1 Y N N -1.420 3.268 11.254 -5.020 0.415 1.094 C11 47U 10 47U C12 C9 C 0 1 Y N N -0.257 3.664 10.627 -3.743 0.577 1.594 C12 47U 11 47U N3 N3 N 0 1 Y N N -0.209 4.607 9.673 -2.686 0.357 0.836 N3 47U 12 47U O O1 O 0 1 N N N -2.644 7.747 9.205 -0.336 0.178 0.538 O 47U 13 47U C3 C10 C 0 1 Y N N -3.726 9.668 6.618 2.743 0.763 -0.415 C3 47U 14 47U C2 C11 C 0 1 N N N -5.330 11.680 6.598 4.784 1.446 0.874 C2 47U 15 47U N N4 N 0 1 Y N N -3.052 11.623 7.493 3.628 -0.832 0.858 N 47U 16 47U C1 C12 C 0 1 Y N N -2.066 10.747 7.589 2.584 -1.351 0.264 C1 47U 17 47U C C13 C 0 1 N N N -0.756 11.160 8.179 2.087 -2.764 0.425 C 47U 18 47U H1 H1 H 0 1 N N N -4.483 8.708 4.875 3.014 2.100 -2.055 H1 47U 19 47U H2 H2 H 0 1 N N N -4.375 7.661 6.330 1.413 2.188 -1.284 H2 47U 20 47U H3 H3 H 0 1 N N N -5.669 8.901 6.209 2.831 2.894 -0.473 H3 47U 21 47U H4 H4 H 0 1 N N N -1.834 7.649 6.190 0.862 0.123 -2.279 H4 47U 22 47U H5 H5 H 0 1 N N N -0.547 8.507 7.105 0.716 -1.569 -1.746 H5 47U 23 47U H6 H6 H 0 1 N N N -0.684 5.966 7.545 -1.741 -0.464 -2.133 H6 47U 24 47U H7 H7 H 0 1 N N N -3.505 5.337 9.593 -4.154 -0.518 -2.025 H7 47U 25 47U H8 H8 H 0 1 N N N -3.524 3.600 11.364 -6.176 -0.117 -0.640 H8 47U 26 47U H9 H9 H 0 1 N N N -1.408 2.500 12.013 -5.879 0.598 1.722 H9 47U 27 47U H10 H10 H 0 1 N N N 0.667 3.188 10.920 -3.608 0.888 2.620 H10 47U 28 47U H11 H11 H 0 1 N N N -5.238 12.720 6.945 5.635 1.384 0.195 H11 47U 29 47U H12 H12 H 0 1 N N N -5.521 11.671 5.515 4.381 2.458 0.859 H12 47U 30 47U H13 H13 H 0 1 N N N -6.164 11.191 7.122 5.107 1.197 1.885 H13 47U 31 47U H14 H14 H 0 1 N N N -0.803 12.219 8.473 2.562 -3.404 -0.319 H14 47U 32 47U H15 H15 H 0 1 N N N -0.542 10.543 9.064 2.334 -3.124 1.424 H15 47U 33 47U H16 H16 H 0 1 N N N 0.041 11.021 7.434 1.006 -2.787 0.288 H16 47U 34 # 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 47U C4 C3 SING N N 1 47U C2 N1 SING N N 2 47U C3 N1 SING Y N 3 47U C3 C5 DOUB Y N 4 47U N1 N SING Y N 5 47U C5 C6 SING N N 6 47U C5 C1 SING Y N 7 47U C6 C7 SING N N 8 47U N C1 DOUB Y N 9 47U C1 C SING N N 10 47U C7 N2 SING N N 11 47U C7 O DOUB N N 12 47U N2 C8 SING N N 13 47U C8 N3 DOUB Y N 14 47U C8 C9 SING Y N 15 47U N3 C12 SING Y N 16 47U C9 C10 DOUB Y N 17 47U C12 C11 DOUB Y N 18 47U C10 C11 SING Y N 19 47U C4 H1 SING N N 20 47U C4 H2 SING N N 21 47U C4 H3 SING N N 22 47U C6 H4 SING N N 23 47U C6 H5 SING N N 24 47U N2 H6 SING N N 25 47U C9 H7 SING N N 26 47U C10 H8 SING N N 27 47U C11 H9 SING N N 28 47U C12 H10 SING N N 29 47U C2 H11 SING N N 30 47U C2 H12 SING N N 31 47U C2 H13 SING N N 32 47U C H14 SING N N 33 47U C H15 SING N N 34 47U C H16 SING N N 35 # 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 47U SMILES ACDLabs 12.01 "O=C(Nc1ncccc1)Cc2c(n(nc2C)C)C" 47U InChI InChI 1.03 "InChI=1S/C13H16N4O/c1-9-11(10(2)17(3)16-9)8-13(18)15-12-6-4-5-7-14-12/h4-7H,8H2,1-3H3,(H,14,15,18)" 47U InChIKey InChI 1.03 OGOQOFZVILXVSY-UHFFFAOYSA-N 47U SMILES_CANONICAL CACTVS 3.385 "Cn1nc(C)c(CC(=O)Nc2ccccn2)c1C" 47U SMILES CACTVS 3.385 "Cn1nc(C)c(CC(=O)Nc2ccccn2)c1C" 47U SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(c(n(n1)C)C)CC(=O)Nc2ccccn2" 47U SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(c(n(n1)C)C)CC(=O)Nc2ccccn2" # 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 47U "SYSTEMATIC NAME" ACDLabs 12.01 "N-(pyridin-2-yl)-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide" 47U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-pyridin-2-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 47U "Create component" 2015-02-11 EBI 47U "Initial release" 2016-03-02 RCSB #