data_E2N # _chem_comp.id E2N _chem_comp.name "1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 F3 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-14 _chem_comp.pdbx_modified_date 2018-12-14 _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 316.233 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E2N _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 6FQ9 _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 E2N C1 C1 C 0 1 N N N 14.177 -33.994 37.198 -2.571 3.142 0.145 C1 E2N 1 E2N C2 C2 C 0 1 Y N N 13.749 -30.461 37.469 -4.500 0.142 0.725 C2 E2N 2 E2N C3 C3 C 0 1 Y N N 14.514 -30.515 36.286 -3.379 -0.386 0.037 C3 E2N 3 E2N C4 C4 C 0 1 N N N 14.975 -29.317 35.458 -3.149 -1.798 -0.306 C4 E2N 4 E2N N1 N1 N 0 1 Y N N 14.175 -32.549 37.040 -3.120 1.786 0.232 N1 E2N 5 E2N C5 C5 C 0 1 Y N N 14.757 -31.892 36.068 -2.543 0.676 -0.252 C5 E2N 6 E2N C6 C6 C 0 1 N N N 15.540 -32.517 34.916 -1.224 0.601 -0.977 C6 E2N 7 E2N C7 C7 C 0 1 Y N N 17.106 -34.258 34.678 1.091 0.304 -0.525 C7 E2N 8 E2N C8 C8 C 0 1 Y N N 16.603 -34.472 33.401 1.314 0.415 -1.889 C8 E2N 9 E2N C9 C9 C 0 1 Y N N 17.055 -35.544 32.643 2.600 0.328 -2.387 C9 E2N 10 E2N O1 O1 O 0 1 N N N 13.260 -29.310 38.092 -5.558 -0.570 1.194 O1 E2N 11 E2N N2 N2 N 0 1 Y N N 13.577 -31.693 37.863 -4.333 1.434 0.834 N2 E2N 12 E2N C10 C10 C 0 1 Y N N 18.014 -36.401 33.160 3.664 0.129 -1.527 C10 E2N 13 E2N C11 C11 C 0 1 Y N N 18.518 -36.181 34.434 3.444 0.017 -0.167 C11 E2N 14 E2N C12 C12 C 0 1 N N N 19.573 -37.130 35.001 4.606 -0.201 0.768 C12 E2N 15 E2N O2 O2 O 0 1 N N N 14.495 -28.171 35.699 -2.493 -2.602 0.554 O2 E2N 16 E2N C13 C13 C 0 1 Y N N 18.068 -35.112 35.196 2.161 0.105 0.337 C13 E2N 17 E2N O3 O3 O 0 1 N N N 15.850 -29.465 34.560 -3.551 -2.239 -1.365 O3 E2N 18 E2N O4 O4 O 0 1 N N N 16.654 -33.176 35.445 -0.172 0.395 -0.032 O4 E2N 19 E2N F1 F1 F 0 1 N N N 19.910 -38.041 34.027 4.430 -1.405 1.458 F1 E2N 20 E2N F2 F2 F 0 1 N N N 20.659 -36.403 35.428 5.794 -0.255 0.031 F2 E2N 21 E2N F3 F3 F 0 1 N N N 19.028 -37.796 36.065 4.672 0.855 1.683 F3 E2N 22 E2N H1 H1 H 0 1 N N N 13.609 -34.266 38.100 -1.950 3.339 1.019 H1 E2N 23 E2N H2 H2 H 0 1 N N N 13.710 -34.460 36.317 -1.966 3.232 -0.757 H2 E2N 24 E2N H3 H3 H 0 1 N N N 15.213 -34.351 37.296 -3.387 3.863 0.109 H3 E2N 25 E2N H4 H4 H 0 1 N N N 15.869 -31.731 34.221 -1.245 -0.229 -1.683 H4 E2N 26 E2N H5 H5 H 0 1 N N N 14.903 -33.236 34.381 -1.052 1.533 -1.515 H5 E2N 27 E2N H6 H6 H 0 1 N N N 15.858 -33.803 32.997 0.483 0.570 -2.562 H6 E2N 28 E2N H7 H7 H 0 1 N N N 16.660 -35.710 31.652 2.774 0.415 -3.450 H7 E2N 29 E2N H9 H9 H 0 1 N N N 18.367 -37.236 32.574 4.668 0.060 -1.919 H9 E2N 30 E2N H10 H10 H 0 1 N N N 14.895 -27.532 35.121 -2.365 -3.522 0.284 H10 E2N 31 E2N H11 H11 H 0 1 N N N 18.465 -34.946 36.187 1.990 0.022 1.400 H11 E2N 32 E2N H12 H12 H 0 1 N N N 12.769 -29.554 38.868 -6.285 -0.657 0.562 H12 E2N 33 # 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 E2N C9 C10 DOUB Y N 1 E2N C9 C8 SING Y N 2 E2N C10 C11 SING Y N 3 E2N C8 C7 DOUB Y N 4 E2N F1 C12 SING N N 5 E2N C11 C12 SING N N 6 E2N C11 C13 DOUB Y N 7 E2N O3 C4 DOUB N N 8 E2N C7 C13 SING Y N 9 E2N C7 O4 SING N N 10 E2N C6 O4 SING N N 11 E2N C6 C5 SING N N 12 E2N C12 F2 SING N N 13 E2N C12 F3 SING N N 14 E2N C4 O2 SING N N 15 E2N C4 C3 SING N N 16 E2N C5 C3 DOUB Y N 17 E2N C5 N1 SING Y N 18 E2N C3 C2 SING Y N 19 E2N N1 C1 SING N N 20 E2N N1 N2 SING Y N 21 E2N C2 N2 DOUB Y N 22 E2N C2 O1 SING N N 23 E2N C1 H1 SING N N 24 E2N C1 H2 SING N N 25 E2N C1 H3 SING N N 26 E2N C6 H4 SING N N 27 E2N C6 H5 SING N N 28 E2N C8 H6 SING N N 29 E2N C9 H7 SING N N 30 E2N C10 H9 SING N N 31 E2N O2 H10 SING N N 32 E2N C13 H11 SING N N 33 E2N O1 H12 SING N N 34 # 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 E2N InChI InChI 1.03 "InChI=1S/C13H11F3N2O4/c1-18-9(10(12(20)21)11(19)17-18)6-22-8-4-2-3-7(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,17,19)(H,20,21)" E2N InChIKey InChI 1.03 ZOSMQYUVHWSYCZ-UHFFFAOYSA-N E2N SMILES_CANONICAL CACTVS 3.385 "Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(F)(F)F" E2N SMILES CACTVS 3.385 "Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(F)(F)F" E2N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c(c(c(n1)O)C(=O)O)COc2cccc(c2)C(F)(F)F" E2N SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c(c(c(n1)O)C(=O)O)COc2cccc(c2)C(F)(F)F" # 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 E2N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E2N "Create component" 2018-02-14 EBI E2N "Initial release" 2018-12-19 RCSB #