data_4Y0 # _chem_comp.id 4Y0 _chem_comp.name "3,4-dimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-12 _chem_comp.pdbx_modified_date 2015-08-28 _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 323.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4Y0 _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 4C1J _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 4Y0 N1 N1 N 0 1 Y N N 27.245 -0.537 21.856 -3.456 2.141 0.001 N1 4Y0 1 4Y0 C2 C2 C 0 1 Y N N 28.749 0.370 23.144 -2.200 0.335 0.000 C2 4Y0 2 4Y0 C3 C3 C 0 1 Y N N 28.576 -0.985 23.440 -1.362 1.457 0.000 C3 4Y0 3 4Y0 C4 C4 C 0 1 Y N N 27.861 0.633 22.127 -3.491 0.779 0.001 C4 4Y0 4 4Y0 N5 N5 N 0 1 Y N N 27.668 -1.560 22.656 -2.112 2.535 0.001 N5 4Y0 5 4Y0 N6 N6 N 0 1 N N N 29.209 -1.787 24.394 0.039 1.434 0.001 N6 4Y0 6 4Y0 C7 C7 C 0 1 N N N 30.157 -1.390 25.316 0.693 0.255 0.001 C7 4Y0 7 4Y0 C9 C9 C 0 1 Y N N 30.748 -2.455 26.193 2.168 0.231 0.001 C9 4Y0 8 4Y0 C10 C10 C 0 1 Y N N 32.028 -2.248 26.707 2.848 -0.991 0.001 C10 4Y0 9 4Y0 C11 C11 C 0 1 Y N N 32.610 -3.195 27.547 4.229 -1.009 0.000 C11 4Y0 10 4Y0 C12 C12 C 0 1 Y N N 31.887 -4.353 27.904 4.942 0.190 -0.000 C12 4Y0 11 4Y0 C13 C13 C 0 1 Y N N 27.639 1.865 21.345 -4.707 -0.065 0.001 C13 4Y0 12 4Y0 C15 C15 C 0 1 Y N N 30.042 -3.593 26.569 2.889 1.427 -0.005 C15 4Y0 13 4Y0 C16 C16 C 0 1 Y N N 30.600 -4.537 27.412 4.267 1.402 -0.000 C16 4Y0 14 4Y0 O17 O17 O 0 1 N N N 33.861 -3.096 28.098 4.894 -2.195 0.001 O17 4Y0 15 4Y0 O18 O18 O 0 1 N N N 32.539 -5.216 28.744 6.300 0.171 -0.000 O18 4Y0 16 4Y0 C19 C19 C 0 1 Y N N 27.281 1.791 20.001 -5.970 0.526 0.002 C19 4Y0 17 4Y0 C20 C20 C 0 1 Y N N 28.012 3.101 21.867 -4.595 -1.456 -0.004 C20 4Y0 18 4Y0 C21 C21 C 0 1 N N N 34.544 -1.847 27.999 4.100 -3.383 0.002 C21 4Y0 19 4Y0 C22 C22 C 0 1 Y N N 27.903 4.250 21.097 -5.732 -2.237 -0.004 C22 4Y0 20 4Y0 C23 C23 C 0 1 Y N N 27.191 2.943 19.235 -7.100 -0.266 0.002 C23 4Y0 21 4Y0 O2 O2 O 0 1 N N N 30.488 -0.214 25.440 0.067 -0.787 0.001 O2 4Y0 22 4Y0 C C C 0 1 N N N 31.813 -6.327 29.269 6.967 1.434 -0.001 C 4Y0 23 4Y0 C24 C24 C 0 1 Y N N 27.478 4.171 19.787 -6.982 -1.644 0.001 C24 4Y0 24 4Y0 H1 H1 H 0 1 N N N 26.551 -0.644 21.144 -4.224 2.733 -0.002 H1 4Y0 25 4Y0 H2 H2 H 0 1 N N N 29.433 1.062 23.613 -1.882 -0.697 -0.000 H2 4Y0 26 4Y0 H6 H6 H 0 1 N N N 28.947 -2.752 24.410 0.538 2.266 0.000 H6 4Y0 27 4Y0 H10 H10 H 0 1 N N N 32.570 -1.349 26.453 2.295 -1.918 0.002 H10 4Y0 28 4Y0 H15 H15 H 0 1 N N N 29.040 -3.742 26.196 2.366 2.372 -0.010 H15 4Y0 29 4Y0 H16 H16 H 0 1 N N N 30.036 -5.416 27.688 4.822 2.329 -0.001 H16 4Y0 30 4Y0 H19 H19 H 0 1 N N N 27.072 0.831 19.553 -6.064 1.602 0.002 H19 4Y0 31 4Y0 H20 H20 H 0 1 N N N 28.388 3.166 22.877 -3.619 -1.919 -0.009 H20 4Y0 32 4Y0 H211 H211 H 0 0 N N N 35.528 -1.927 28.485 3.471 -3.400 0.892 H211 4Y0 33 4Y0 H212 H212 H 0 0 N N N 34.679 -1.586 26.939 3.471 -3.401 -0.888 H212 4Y0 34 4Y0 H213 H213 H 0 0 N N N 33.952 -1.065 28.497 4.753 -4.256 0.002 H213 4Y0 35 4Y0 HC1 HC1 H 0 1 N N N 32.471 -6.920 29.921 8.045 1.276 -0.001 HC1 4Y0 36 4Y0 HC2 HC2 H 0 1 N N N 30.954 -5.962 29.850 6.682 1.995 -0.891 HC2 4Y0 37 4Y0 HC3 HC3 H 0 1 N N N 31.455 -6.955 28.440 6.682 1.996 0.889 HC3 4Y0 38 4Y0 H23 H23 H 0 1 N N N 26.894 2.877 18.199 -8.079 0.191 0.002 H23 4Y0 39 4Y0 H22 H22 H 0 1 N N N 28.152 5.210 21.525 -5.646 -3.314 -0.009 H22 4Y0 40 4Y0 H24 H24 H 0 1 N N N 27.371 5.069 19.197 -7.869 -2.260 0.001 H24 4Y0 41 # 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 4Y0 N1 C4 SING Y N 1 4Y0 N1 N5 SING Y N 2 4Y0 C2 C3 SING Y N 3 4Y0 C2 C4 DOUB Y N 4 4Y0 C3 N5 DOUB Y N 5 4Y0 C3 N6 SING N N 6 4Y0 C4 C13 SING N N 7 4Y0 N6 C7 SING N N 8 4Y0 C7 C9 SING N N 9 4Y0 C7 O2 DOUB N N 10 4Y0 C9 C10 SING Y N 11 4Y0 C9 C15 DOUB Y N 12 4Y0 C10 C11 DOUB Y N 13 4Y0 C11 C12 SING Y N 14 4Y0 C11 O17 SING N N 15 4Y0 C12 C16 DOUB Y N 16 4Y0 C12 O18 SING N N 17 4Y0 C13 C19 SING Y N 18 4Y0 C13 C20 DOUB Y N 19 4Y0 C15 C16 SING Y N 20 4Y0 O17 C21 SING N N 21 4Y0 O18 C SING N N 22 4Y0 C19 C23 DOUB Y N 23 4Y0 C20 C22 SING Y N 24 4Y0 C22 C24 DOUB Y N 25 4Y0 C23 C24 SING Y N 26 4Y0 N1 H1 SING N N 27 4Y0 C2 H2 SING N N 28 4Y0 N6 H6 SING N N 29 4Y0 C10 H10 SING N N 30 4Y0 C15 H15 SING N N 31 4Y0 C16 H16 SING N N 32 4Y0 C19 H19 SING N N 33 4Y0 C20 H20 SING N N 34 4Y0 C21 H211 SING N N 35 4Y0 C21 H212 SING N N 36 4Y0 C21 H213 SING N N 37 4Y0 C HC1 SING N N 38 4Y0 C HC2 SING N N 39 4Y0 C HC3 SING N N 40 4Y0 C23 H23 SING N N 41 4Y0 C22 H22 SING N N 42 4Y0 C24 H24 SING N N 43 # 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 4Y0 SMILES ACDLabs 12.01 "O=C(Nc2nnc(c1ccccc1)c2)c3ccc(OC)c(OC)c3" 4Y0 InChI InChI 1.03 "InChI=1S/C18H17N3O3/c1-23-15-9-8-13(10-16(15)24-2)18(22)19-17-11-14(20-21-17)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,19,20,21,22)" 4Y0 InChIKey InChI 1.03 QAZJUVDICQNITG-UHFFFAOYSA-N 4Y0 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1OC)C(=O)Nc2cc([nH]n2)c3ccccc3" 4Y0 SMILES CACTVS 3.385 "COc1ccc(cc1OC)C(=O)Nc2cc([nH]n2)c3ccccc3" 4Y0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1OC)C(=O)Nc2cc([nH]n2)c3ccccc3" 4Y0 SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1OC)C(=O)Nc2cc([nH]n2)c3ccccc3" # 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 4Y0 "SYSTEMATIC NAME" ACDLabs 12.01 "3,4-dimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide" 4Y0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3,4-dimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4Y0 "Create component" 2013-08-12 EBI 4Y0 "Modify descriptor" 2014-09-05 RCSB 4Y0 "Initial release" 2015-09-02 RCSB #