data_2WE # _chem_comp.id 2WE _chem_comp.name "2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-11 _chem_comp.pdbx_modified_date 2020-02-13 _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 318.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2WE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4PTC _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 2WE O2 O1 O 0 1 N N N -5.480 -1.269 -32.241 -3.640 -2.306 0.076 O2 2WE 1 2WE C3 C1 C 0 1 Y N N -5.249 -1.597 -33.501 -3.089 -1.068 0.032 C3 2WE 2 2WE C4 C2 C 0 1 Y N N -5.824 -2.714 -34.107 -3.836 0.085 -0.057 C4 2WE 3 2WE S5 S1 S 0 1 Y N N -5.182 -2.660 -35.712 -2.718 1.447 -0.085 S5 2WE 4 2WE C6 C3 C 0 1 Y N N -4.236 -1.238 -35.550 -1.389 0.378 0.023 C6 2WE 5 2WE N7 N1 N 0 1 Y N N -4.448 -0.871 -34.276 -1.797 -0.858 0.078 N7 2WE 6 2WE C8 C4 C 0 1 Y N N -3.403 -0.585 -36.571 0.028 0.798 0.056 C8 2WE 7 2WE C9 C5 C 0 1 Y N N -3.126 -1.159 -37.798 0.377 2.154 0.004 C9 2WE 8 2WE C10 C6 C 0 1 Y N N -2.331 -0.467 -38.698 1.710 2.506 0.043 C10 2WE 9 2WE N11 N2 N 0 1 Y N N -1.846 0.749 -38.368 2.653 1.587 0.128 N11 2WE 10 2WE C12 C7 C 0 1 Y N N -2.115 1.326 -37.176 2.371 0.295 0.179 C12 2WE 11 2WE C13 C8 C 0 1 Y N N -2.897 0.659 -36.259 1.055 -0.145 0.146 C13 2WE 12 2WE N14 N3 N 0 1 N N N -1.605 2.537 -36.875 3.406 -0.634 0.268 N14 2WE 13 2WE C15 C9 C 0 1 N N N -1.997 3.439 -35.952 4.688 -0.223 0.198 C15 2WE 14 2WE O16 O2 O 0 1 N N N -2.447 3.128 -34.848 4.943 0.961 0.150 O16 2WE 15 2WE C17 C10 C 0 1 N N N -1.839 4.900 -36.293 5.804 -1.236 0.178 C17 2WE 16 2WE C18 C11 C 0 1 N N N -2.151 5.882 -35.166 6.602 -1.383 -1.119 C18 2WE 17 2WE C19 C12 C 0 1 N N N -0.699 5.628 -35.570 7.237 -0.706 0.097 C19 2WE 18 2WE C20 C13 C 0 1 N N N -6.749 -3.757 -33.612 -5.251 0.163 -0.116 C20 2WE 19 2WE O21 O3 O 0 1 N N N -6.978 -4.732 -34.315 -5.918 -0.855 -0.089 O21 2WE 20 2WE N22 N4 N 0 1 N N N -7.327 -3.633 -32.413 -5.856 1.363 -0.203 N22 2WE 21 2WE H1 H1 H 0 1 N N N -3.523 -2.131 -38.051 -0.387 2.914 -0.065 H1 2WE 22 2WE H2 H2 H 0 1 N N N -2.100 -0.899 -39.660 1.986 3.550 0.004 H2 2WE 23 2WE H3 H3 H 0 1 N N N -3.113 1.108 -35.301 0.828 -1.200 0.192 H3 2WE 24 2WE H4 H4 H 0 1 N N N -0.813 2.809 -37.421 3.204 -1.576 0.380 H4 2WE 25 2WE H5 H5 H 0 1 N N N -2.070 5.216 -37.321 5.632 -2.136 0.768 H5 2WE 26 2WE H6 H6 H 0 1 N N N -2.624 6.849 -35.395 6.956 -2.380 -1.382 H6 2WE 27 2WE H7 H7 H 0 1 N N N -2.526 5.510 -34.201 6.320 -0.747 -1.958 H7 2WE 28 2WE H8 H8 H 0 1 N N N -0.030 5.072 -34.897 7.373 0.374 0.059 H8 2WE 29 2WE H9 H9 H 0 1 N N N -0.128 6.410 -36.091 8.009 -1.258 0.635 H9 2WE 30 2WE H10 H10 H 0 1 N N N -7.952 -4.340 -32.084 -5.325 2.174 -0.225 H10 2WE 31 2WE H11 H11 H 0 1 N N N -7.134 -2.833 -31.845 -6.824 1.417 -0.243 H11 2WE 32 2WE C1 C14 C 0 1 N N N ? ? ? -2.742 -3.414 0.169 C1 2WE 33 2WE H12 H12 H 0 1 N N N ? ? ? -3.312 -4.343 0.196 H12 2WE 34 2WE H13 H13 H 0 1 N N N ? ? ? -2.080 -3.418 -0.697 H13 2WE 35 2WE H14 H14 H 0 1 N N N ? ? ? -2.149 -3.325 1.079 H14 2WE 36 # # 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 2WE C10 N11 DOUB Y N 1 2WE C10 C9 SING Y N 2 2WE N11 C12 SING Y N 3 2WE C9 C8 DOUB Y N 4 2WE C12 N14 SING N N 5 2WE C12 C13 DOUB Y N 6 2WE N14 C15 SING N N 7 2WE C8 C13 SING Y N 8 2WE C8 C6 SING N N 9 2WE C17 C15 SING N N 10 2WE C17 C19 SING N N 11 2WE C17 C18 SING N N 12 2WE C15 O16 DOUB N N 13 2WE S5 C6 SING Y N 14 2WE S5 C4 SING Y N 15 2WE C19 C18 SING N N 16 2WE C6 N7 DOUB Y N 17 2WE O21 C20 DOUB N N 18 2WE N7 C3 SING Y N 19 2WE C4 C20 SING N N 20 2WE C4 C3 DOUB Y N 21 2WE C20 N22 SING N N 22 2WE C3 O2 SING N N 23 2WE C9 H1 SING N N 24 2WE C10 H2 SING N N 25 2WE C13 H3 SING N N 26 2WE N14 H4 SING N N 27 2WE C17 H5 SING N N 28 2WE C18 H6 SING N N 29 2WE C18 H7 SING N N 30 2WE C19 H8 SING N N 31 2WE C19 H9 SING N N 32 2WE N22 H10 SING N N 33 2WE N22 H11 SING N N 34 2WE O2 C1 SING N N 35 2WE C1 H12 SING N N 36 2WE C1 H13 SING N N 37 2WE C1 H14 SING N N 38 # # 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 2WE InChI InChI 1.03 "InChI=1S/C14H14N4O3S/c1-21-13-10(11(15)19)22-14(18-13)8-4-5-16-9(6-8)17-12(20)7-2-3-7/h4-7H,2-3H2,1H3,(H2,15,19)(H,16,17,20)" 2WE InChIKey InChI 1.03 CYADPSMQNARVII-UHFFFAOYSA-N 2WE SMILES_CANONICAL CACTVS 3.385 "COc1nc(sc1C(N)=O)c2ccnc(NC(=O)C3CC3)c2" 2WE SMILES CACTVS 3.385 "COc1nc(sc1C(N)=O)c2ccnc(NC(=O)C3CC3)c2" 2WE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1c(sc(n1)c2ccnc(c2)NC(=O)C3CC3)C(=O)N" 2WE SMILES "OpenEye OEToolkits" 2.0.7 "COc1c(sc(n1)c2ccnc(c2)NC(=O)C3CC3)C(=O)N" # _pdbx_chem_comp_identifier.comp_id 2WE _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 "2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-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 2WE "Create component" 2014-03-11 RCSB 2WE "Initial release" 2015-04-08 RCSB 2WE "Modify formula" 2020-02-13 RCSB ##