data_EW5 # _chem_comp.id EW5 _chem_comp.name "1-phenyl-3-pyridin-4-yl-~{N}-(pyridin-4-ylmethyl)pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-27 _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 355.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EW5 _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 6GEQ _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 EW5 C10 C1 C 0 1 Y N N -5.418 14.578 2.955 -4.945 -0.116 1.237 C10 EW5 1 EW5 C15 C2 C 0 1 Y N N -15.341 14.373 3.320 3.792 -2.805 -0.047 C15 EW5 2 EW5 C17 C3 C 0 1 Y N N -17.646 14.925 3.837 3.463 -5.177 -0.054 C17 EW5 3 EW5 C21 C4 C 0 1 Y N N -11.800 17.285 2.956 1.824 0.890 -0.012 C21 EW5 4 EW5 C22 C5 C 0 1 Y N N -11.044 18.383 2.419 2.212 2.320 -0.010 C22 EW5 5 EW5 C24 C6 C 0 1 Y N N -10.246 20.688 2.400 3.680 4.094 0.646 C24 EW5 6 EW5 C26 C7 C 0 1 Y N N -9.632 19.303 0.645 1.846 4.594 -0.664 C26 EW5 7 EW5 C02 C8 C 0 1 N N N -9.998 15.509 3.823 -0.792 1.135 0.013 C02 EW5 8 EW5 C04 C9 C 0 1 N N N -7.443 15.794 3.984 -3.225 1.274 0.036 C04 EW5 9 EW5 C05 C10 C 0 1 Y N N -6.742 15.022 2.849 -4.402 0.333 0.043 C05 EW5 10 EW5 C06 C11 C 0 1 Y N N -7.416 14.704 1.657 -4.967 -0.105 -1.145 C06 EW5 11 EW5 C07 C12 C 0 1 Y N N -6.759 13.987 0.633 -6.046 -0.968 -1.099 C07 EW5 12 EW5 C09 C13 C 0 1 Y N N -4.816 13.858 1.892 -6.021 -0.983 1.204 C09 EW5 13 EW5 C11 C14 C 0 1 Y N N -11.360 16.000 3.558 0.458 0.357 -0.002 C11 EW5 14 EW5 C12 C15 C 0 1 Y N N -12.539 15.316 3.852 0.576 -1.018 -0.009 C12 EW5 15 EW5 C14 C16 C 0 1 Y N N -14.979 15.712 3.588 2.417 -2.616 -0.034 C14 EW5 16 EW5 C16 C17 C 0 1 Y N N -16.673 13.984 3.444 4.312 -4.085 -0.057 C16 EW5 17 EW5 C18 C18 C 0 1 Y N N -17.279 16.250 4.098 2.093 -4.992 -0.040 C18 EW5 18 EW5 C19 C19 C 0 1 Y N N -15.954 16.650 3.972 1.567 -3.715 -0.030 C19 EW5 19 EW5 C23 C20 C 0 1 Y N N -10.992 19.655 3.014 3.355 2.753 0.669 C23 EW5 20 EW5 C27 C21 C 0 1 Y N N -10.354 18.224 1.199 1.449 3.273 -0.692 C27 EW5 21 EW5 N03 N1 N 0 1 N N N -8.809 16.278 3.724 -1.981 0.500 0.021 N03 EW5 22 EW5 N08 N2 N 0 1 Y N N -5.474 13.566 0.743 -6.536 -1.375 0.055 N08 EW5 23 EW5 N13 N3 N 0 1 Y N N -13.646 16.093 3.465 1.887 -1.319 -0.023 N13 EW5 24 EW5 N20 N4 N 0 1 Y N N -13.175 17.280 2.926 2.639 -0.141 -0.029 N20 EW5 25 EW5 N25 N5 N 0 1 Y N N -9.569 20.524 1.225 2.929 4.961 -0.006 N25 EW5 26 EW5 O01 O1 O 0 1 N N N -9.867 14.314 4.154 -0.752 2.350 0.018 O01 EW5 27 EW5 H101 H1 H 0 0 N N N -4.852 14.785 3.851 -4.530 0.205 2.181 H101 EW5 28 EW5 H151 H2 H 0 0 N N N -14.591 13.656 3.021 4.455 -1.953 -0.054 H151 EW5 29 EW5 H171 H3 H 0 0 N N N -18.678 14.623 3.937 3.872 -6.177 -0.063 H171 EW5 30 EW5 H241 H4 H 0 0 N N N -10.210 21.653 2.884 4.560 4.438 1.168 H241 EW5 31 EW5 H261 H5 H 0 0 N N N -9.105 19.147 -0.285 1.263 5.336 -1.188 H261 EW5 32 EW5 H041 H6 H 0 0 N N N -7.489 15.128 4.858 -3.270 1.906 -0.850 H041 EW5 33 EW5 H042 H7 H 0 0 N N N -6.821 16.670 4.222 -3.254 1.898 0.930 H042 EW5 34 EW5 H061 H8 H 0 0 N N N -8.443 15.010 1.523 -4.570 0.224 -2.093 H061 EW5 35 EW5 H071 H9 H 0 0 N N N -7.301 13.765 -0.274 -6.495 -1.311 -2.020 H071 EW5 36 EW5 H091 H10 H 0 0 N N N -3.793 13.529 2.002 -6.448 -1.340 2.130 H091 EW5 37 EW5 H121 H11 H 0 0 N N N -12.594 14.338 4.308 -0.239 -1.726 -0.004 H121 EW5 38 EW5 H161 H12 H 0 0 N N N -16.960 12.963 3.239 5.381 -4.233 -0.068 H161 EW5 39 EW5 H181 H13 H 0 0 N N N -18.030 16.966 4.399 1.433 -5.847 -0.038 H181 EW5 40 EW5 H191 H14 H 0 0 N N N -15.675 17.675 4.168 0.497 -3.570 -0.019 H191 EW5 41 EW5 H231 H15 H 0 0 N N N -11.520 19.843 3.937 3.974 2.049 1.205 H231 EW5 42 EW5 H271 H16 H 0 0 N N N -10.378 17.273 0.687 0.562 2.978 -1.233 H271 EW5 43 EW5 H031 H17 H 0 0 N N N -8.908 17.235 3.453 -2.013 -0.470 0.017 H031 EW5 44 # # 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 EW5 C07 N08 DOUB Y N 1 EW5 C07 C06 SING Y N 2 EW5 C26 C27 DOUB Y N 3 EW5 C26 N25 SING Y N 4 EW5 N08 C09 SING Y N 5 EW5 C27 C22 SING Y N 6 EW5 N25 C24 DOUB Y N 7 EW5 C06 C05 DOUB Y N 8 EW5 C09 C10 DOUB Y N 9 EW5 C24 C23 SING Y N 10 EW5 C22 C21 SING N N 11 EW5 C22 C23 DOUB Y N 12 EW5 C05 C10 SING Y N 13 EW5 C05 C04 SING N N 14 EW5 N20 C21 DOUB Y N 15 EW5 N20 N13 SING Y N 16 EW5 C21 C11 SING Y N 17 EW5 C15 C16 DOUB Y N 18 EW5 C15 C14 SING Y N 19 EW5 C16 C17 SING Y N 20 EW5 N13 C14 SING N N 21 EW5 N13 C12 SING Y N 22 EW5 C11 C02 SING N N 23 EW5 C11 C12 DOUB Y N 24 EW5 C14 C19 DOUB Y N 25 EW5 N03 C02 SING N N 26 EW5 N03 C04 SING N N 27 EW5 C02 O01 DOUB N N 28 EW5 C17 C18 DOUB Y N 29 EW5 C19 C18 SING Y N 30 EW5 C10 H101 SING N N 31 EW5 C15 H151 SING N N 32 EW5 C17 H171 SING N N 33 EW5 C24 H241 SING N N 34 EW5 C26 H261 SING N N 35 EW5 C04 H041 SING N N 36 EW5 C04 H042 SING N N 37 EW5 C06 H061 SING N N 38 EW5 C07 H071 SING N N 39 EW5 C09 H091 SING N N 40 EW5 C12 H121 SING N N 41 EW5 C16 H161 SING N N 42 EW5 C18 H181 SING N N 43 EW5 C19 H191 SING N N 44 EW5 C23 H231 SING N N 45 EW5 C27 H271 SING N N 46 EW5 N03 H031 SING N N 47 # # 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 EW5 InChI InChI 1.03 "InChI=1S/C21H17N5O/c27-21(24-14-16-6-10-22-11-7-16)19-15-26(18-4-2-1-3-5-18)25-20(19)17-8-12-23-13-9-17/h1-13,15H,14H2,(H,24,27)" EW5 InChIKey InChI 1.03 IOZGCMLGYOLKER-UHFFFAOYSA-N EW5 SMILES_CANONICAL CACTVS 3.385 "O=C(NCc1ccncc1)c2cn(nc2c3ccncc3)c4ccccc4" EW5 SMILES CACTVS 3.385 "O=C(NCc1ccncc1)c2cn(nc2c3ccncc3)c4ccccc4" EW5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)n2cc(c(n2)c3ccncc3)C(=O)NCc4ccncc4" EW5 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)n2cc(c(n2)c3ccncc3)C(=O)NCc4ccncc4" # _pdbx_chem_comp_identifier.comp_id EW5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-phenyl-3-pyridin-4-yl-~{N}-(pyridin-4-ylmethyl)pyrazole-4-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 EW5 "Create component" 2018-04-27 EBI EW5 "Initial release" 2019-08-07 RCSB ##