data_JDE # _chem_comp.id JDE _chem_comp.name "(3-methoxy-5-pyridin-3-yl-phenyl)methyl 1~{H}-pyrazole-4-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-19 _chem_comp.pdbx_modified_date 2019-09-13 _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 309.319 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JDE _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 6QQQ _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 JDE C10 C1 C 0 1 Y N N -18.438 -17.946 12.608 4.250 -0.524 -1.532 C10 JDE 1 JDE N12 N1 N 0 1 Y N N -19.022 -15.829 12.785 6.345 -1.017 -1.075 N12 JDE 2 JDE C13 C2 C 0 1 Y N N -20.144 -16.556 12.775 5.772 -0.748 0.109 C13 JDE 3 JDE C15 C3 C 0 1 Y N N -22.547 -21.580 10.659 -1.026 -0.171 0.755 C15 JDE 4 JDE C17 C4 C 0 1 Y N N -21.909 -23.329 9.016 -3.252 -1.010 0.007 C17 JDE 5 JDE C20 C5 C 0 1 Y N N -20.490 -25.533 8.202 -5.002 -3.077 -0.282 C20 JDE 6 JDE C21 C6 C 0 1 Y N N -20.807 -25.415 9.559 -5.383 -1.818 -0.708 C21 JDE 7 JDE C22 C7 C 0 1 Y N N -21.533 -24.287 9.988 -4.501 -0.760 -0.567 C22 JDE 8 JDE C01 C8 C 0 1 N N N -26.269 -18.936 8.523 -3.263 3.868 -1.036 C01 JDE 9 JDE O02 O1 O 0 1 N N N -25.136 -19.704 8.009 -1.975 3.667 -0.449 O02 JDE 10 JDE C03 C9 C 0 1 Y N N -24.304 -20.276 8.932 -1.666 2.402 -0.059 C03 JDE 11 JDE C04 C10 C 0 1 Y N N -24.156 -19.784 10.159 -0.432 2.136 0.518 C04 JDE 12 JDE C05 C11 C 0 1 Y N N -23.263 -20.413 11.064 -0.114 0.852 0.917 C05 JDE 13 JDE C06 C12 C 0 1 N N N -23.051 -19.909 12.446 1.233 0.568 1.532 C06 JDE 14 JDE O07 O2 O 0 1 N N N -22.146 -18.803 12.463 2.178 0.217 0.486 O07 JDE 15 JDE C08 C13 C 0 1 N N N -20.737 -19.082 12.617 3.437 -0.068 0.871 C08 JDE 16 JDE C09 C14 C 0 1 Y N N -19.771 -17.897 12.661 4.449 -0.433 -0.135 C09 JDE 17 JDE N11 N2 N 0 1 Y N N -18.007 -16.673 12.670 5.382 -0.872 -2.079 N11 JDE 18 JDE O14 O3 O 0 1 N N N -20.291 -20.261 12.684 3.738 -0.025 2.047 O14 JDE 19 JDE C16 C15 C 0 1 Y N N -22.700 -22.077 9.429 -2.269 0.088 0.182 C16 JDE 20 JDE C18 C16 C 0 1 Y N N -21.548 -23.533 7.686 -2.946 -2.306 0.417 C18 JDE 21 JDE N19 N3 N 0 1 Y N N -20.858 -24.614 7.324 -3.817 -3.282 0.262 N19 JDE 22 JDE C23 C17 C 0 1 Y N N -23.558 -21.454 8.533 -2.587 1.382 -0.226 C23 JDE 23 JDE H1 H1 H 0 1 N N N -17.826 -18.833 12.531 3.322 -0.343 -2.054 H1 JDE 24 JDE H2 H2 H 0 1 N N N -18.960 -14.834 12.864 7.272 -1.270 -1.211 H2 JDE 25 JDE H3 H3 H 0 1 N N N -21.153 -16.176 12.843 6.255 -0.774 1.074 H3 JDE 26 JDE H4 H4 H 0 1 N N N -21.876 -22.065 11.353 -0.775 -1.174 1.068 H4 JDE 27 JDE H5 H5 H 0 1 N N N -19.932 -26.394 7.863 -5.687 -3.905 -0.390 H5 JDE 28 JDE H6 H6 H 0 1 N N N -20.501 -26.174 10.264 -6.357 -1.662 -1.148 H6 JDE 29 JDE H7 H7 H 0 1 N N N -21.795 -24.157 11.028 -4.773 0.234 -0.891 H7 JDE 30 JDE H8 H8 H 0 1 N N N -26.852 -18.534 7.681 -4.036 3.585 -0.321 H8 JDE 31 JDE H9 H9 H 0 1 N N N -26.909 -19.591 9.133 -3.381 4.919 -1.301 H9 JDE 32 JDE H10 H10 H 0 1 N N N -25.898 -18.106 9.142 -3.354 3.255 -1.932 H10 JDE 33 JDE H11 H11 H 0 1 N N N -24.713 -18.910 10.464 0.282 2.935 0.656 H11 JDE 34 JDE H12 H12 H 0 1 N N N -24.017 -19.588 12.862 1.586 1.454 2.058 H12 JDE 35 JDE H13 H13 H 0 1 N N N -22.637 -20.720 13.063 1.144 -0.261 2.234 H13 JDE 36 JDE H14 H14 H 0 1 N N N -21.831 -22.806 6.939 -1.986 -2.512 0.866 H14 JDE 37 JDE H15 H15 H 0 1 N N N -23.671 -21.848 7.534 -3.548 1.587 -0.674 H15 JDE 38 # # 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 JDE N19 C18 DOUB Y N 1 JDE N19 C20 SING Y N 2 JDE C18 C17 SING Y N 3 JDE O02 C01 SING N N 4 JDE O02 C03 SING N N 5 JDE C20 C21 DOUB Y N 6 JDE C23 C03 DOUB Y N 7 JDE C23 C16 SING Y N 8 JDE C03 C04 SING Y N 9 JDE C17 C16 SING N N 10 JDE C17 C22 DOUB Y N 11 JDE C16 C15 DOUB Y N 12 JDE C21 C22 SING Y N 13 JDE C04 C05 DOUB Y N 14 JDE C15 C05 SING Y N 15 JDE C05 C06 SING N N 16 JDE C06 O07 SING N N 17 JDE O07 C08 SING N N 18 JDE C10 C09 SING Y N 19 JDE C10 N11 DOUB Y N 20 JDE C08 C09 SING N N 21 JDE C08 O14 DOUB N N 22 JDE C09 C13 DOUB Y N 23 JDE N11 N12 SING Y N 24 JDE C13 N12 SING Y N 25 JDE C10 H1 SING N N 26 JDE N12 H2 SING N N 27 JDE C13 H3 SING N N 28 JDE C15 H4 SING N N 29 JDE C20 H5 SING N N 30 JDE C21 H6 SING N N 31 JDE C22 H7 SING N N 32 JDE C01 H8 SING N N 33 JDE C01 H9 SING N N 34 JDE C01 H10 SING N N 35 JDE C04 H11 SING N N 36 JDE C06 H12 SING N N 37 JDE C06 H13 SING N N 38 JDE C18 H14 SING N N 39 JDE C23 H15 SING N N 40 # # 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 JDE InChI InChI 1.03 "InChI=1S/C17H15N3O3/c1-22-16-6-12(11-23-17(21)15-9-19-20-10-15)5-14(7-16)13-3-2-4-18-8-13/h2-10H,11H2,1H3,(H,19,20)" JDE InChIKey InChI 1.03 JWEGKKOSKAIWMV-UHFFFAOYSA-N JDE SMILES_CANONICAL CACTVS 3.385 "COc1cc(COC(=O)c2c[nH]nc2)cc(c1)c3cccnc3" JDE SMILES CACTVS 3.385 "COc1cc(COC(=O)c2c[nH]nc2)cc(c1)c3cccnc3" JDE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1)c2cccnc2)COC(=O)c3c[nH]nc3" JDE SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1)c2cccnc2)COC(=O)c3c[nH]nc3" # _pdbx_chem_comp_identifier.comp_id JDE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3-methoxy-5-pyridin-3-yl-phenyl)methyl 1~{H}-pyrazole-4-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JDE "Create component" 2019-02-19 RCSB JDE "Initial release" 2019-09-18 RCSB ##