data_HCK # _chem_comp.id HCK _chem_comp.name "4-[2-[(4-methoxyphenyl)carbonylamino]-1,3-thiazol-5-yl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-17 _chem_comp.pdbx_modified_date 2016-03-25 _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 354.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HCK _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 5B0X _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 HCK C1 C1 C 0 1 Y N N -12.058 5.072 14.232 -4.039 1.116 0.000 C1 HCK 1 HCK C2 C2 C 0 1 Y N N -12.650 5.401 12.997 -3.430 -0.143 0.001 C2 HCK 2 HCK C3 C3 C 0 1 Y N N -13.166 4.411 12.132 -4.216 -1.301 0.002 C3 HCK 3 HCK C4 C4 C 0 1 Y N N -13.055 3.061 12.484 -5.577 -1.201 0.003 C4 HCK 4 HCK C5 C5 C 0 1 Y N N -12.419 2.730 13.701 -6.187 0.058 0.003 C5 HCK 5 HCK C6 C6 C 0 1 Y N N -11.943 3.727 14.580 -5.400 1.216 0.001 C6 HCK 6 HCK C13 C7 C 0 1 Y N N -12.754 6.727 12.602 -1.959 -0.251 -0.000 C13 HCK 7 HCK C15 C8 C 0 1 Y N N -12.362 7.832 13.387 -1.246 -1.399 0.000 C15 HCK 8 HCK N16 N1 N 0 1 Y N N -12.569 9.010 12.710 0.056 -1.225 -0.001 N16 HCK 9 HCK C17 C9 C 0 1 Y N N -13.094 8.825 11.454 0.491 -0.001 -0.003 C17 HCK 10 HCK S18 S1 S 0 1 Y N N -13.353 7.166 11.089 -0.822 1.094 -0.010 S18 HCK 11 HCK C24 C10 C 0 1 N N N -12.259 1.324 14.085 -7.656 0.166 0.004 C24 HCK 12 HCK O26 O1 O 0 1 N N N -11.442 1.060 14.967 -8.243 1.379 0.003 O26 HCK 13 HCK O28 O2 O 0 1 N N N -12.899 0.449 13.497 -8.339 -0.839 0.004 O28 HCK 14 HCK N30 N2 N 0 1 N N N -13.386 9.922 10.516 1.828 0.365 -0.004 N30 HCK 15 HCK C32 C11 C 0 1 N N N -13.726 9.653 9.233 2.786 -0.583 -0.004 C32 HCK 16 HCK C33 C12 C 0 1 Y N N -13.653 10.787 8.292 4.209 -0.194 -0.005 C33 HCK 17 HCK O36 O3 O 0 1 N N N -14.046 8.522 8.888 2.477 -1.759 -0.003 O36 HCK 18 HCK C38 C13 C 0 1 Y N N -13.673 10.509 6.905 4.565 1.158 -0.000 C38 HCK 19 HCK C39 C14 C 0 1 Y N N -13.594 11.565 5.981 5.895 1.517 0.004 C39 HCK 20 HCK C40 C15 C 0 1 Y N N -13.487 12.897 6.448 6.881 0.538 0.004 C40 HCK 21 HCK C41 C16 C 0 1 Y N N -13.495 13.175 7.833 6.531 -0.808 -0.001 C41 HCK 22 HCK C42 C17 C 0 1 Y N N -13.575 12.119 8.758 5.204 -1.175 -0.005 C42 HCK 23 HCK O49 O4 O 0 1 N N N -13.394 13.999 5.594 8.190 0.896 0.008 O49 HCK 24 HCK C51 C18 C 0 1 N N N -13.415 13.756 4.187 9.152 -0.161 0.007 C51 HCK 25 HCK H1 H1 H 0 1 N N N -11.701 5.846 14.896 -3.432 2.010 0.003 H1 HCK 26 HCK H2 H2 H 0 1 N N N -13.643 4.694 11.205 -3.745 -2.273 0.002 H2 HCK 27 HCK H3 H3 H 0 1 N N N -13.447 2.289 11.839 -6.184 -2.095 0.004 H3 HCK 28 HCK H4 H4 H 0 1 N N N -11.491 3.448 15.520 -5.871 2.188 0.005 H4 HCK 29 HCK H5 H5 H 0 1 N N N -11.954 7.762 14.385 -1.707 -2.375 0.002 H5 HCK 30 HCK H6 H6 H 0 1 N N N -11.406 0.119 15.094 -9.210 1.399 0.004 H6 HCK 31 HCK H7 H7 H 0 1 N N N -13.333 10.871 10.828 2.074 1.303 -0.005 H7 HCK 32 HCK H8 H8 H 0 1 N N N -13.749 9.489 6.558 3.799 1.919 -0.001 H8 HCK 33 HCK H9 H9 H 0 1 N N N -13.615 11.361 4.921 6.171 2.561 0.008 H9 HCK 34 HCK H10 H10 H 0 1 N N N -13.440 14.196 8.181 7.300 -1.565 -0.002 H10 HCK 35 HCK H11 H11 H 0 1 N N N -13.577 12.325 9.818 4.932 -2.221 -0.003 H11 HCK 36 HCK H12 H12 H 0 1 N N N -13.334 14.712 3.648 10.157 0.262 0.011 H12 HCK 37 HCK H13 H13 H 0 1 N N N -12.569 13.109 3.914 9.014 -0.778 0.896 H13 HCK 38 HCK H14 H14 H 0 1 N N N -14.358 13.260 3.915 9.019 -0.773 -0.885 H14 HCK 39 # 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 HCK C51 O49 SING N N 1 HCK O49 C40 SING N N 2 HCK C39 C40 DOUB Y N 3 HCK C39 C38 SING Y N 4 HCK C40 C41 SING Y N 5 HCK C38 C33 DOUB Y N 6 HCK C41 C42 DOUB Y N 7 HCK C33 C42 SING Y N 8 HCK C33 C32 SING N N 9 HCK O36 C32 DOUB N N 10 HCK C32 N30 SING N N 11 HCK N30 C17 SING N N 12 HCK S18 C17 SING Y N 13 HCK S18 C13 SING Y N 14 HCK C17 N16 DOUB Y N 15 HCK C3 C4 DOUB Y N 16 HCK C3 C2 SING Y N 17 HCK C4 C5 SING Y N 18 HCK C13 C2 SING N N 19 HCK C13 C15 DOUB Y N 20 HCK N16 C15 SING Y N 21 HCK C2 C1 DOUB Y N 22 HCK O28 C24 DOUB N N 23 HCK C5 C24 SING N N 24 HCK C5 C6 DOUB Y N 25 HCK C24 O26 SING N N 26 HCK C1 C6 SING Y N 27 HCK C1 H1 SING N N 28 HCK C3 H2 SING N N 29 HCK C4 H3 SING N N 30 HCK C6 H4 SING N N 31 HCK C15 H5 SING N N 32 HCK O26 H6 SING N N 33 HCK N30 H7 SING N N 34 HCK C38 H8 SING N N 35 HCK C39 H9 SING N N 36 HCK C41 H10 SING N N 37 HCK C42 H11 SING N N 38 HCK C51 H12 SING N N 39 HCK C51 H13 SING N N 40 HCK C51 H14 SING N N 41 # 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 HCK InChI InChI 1.03 "InChI=1S/C18H14N2O4S/c1-24-14-8-6-12(7-9-14)16(21)20-18-19-10-15(25-18)11-2-4-13(5-3-11)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)" HCK InChIKey InChI 1.03 UPIVZLFKYMNZDG-UHFFFAOYSA-N HCK SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)C(=O)Nc2sc(cn2)c3ccc(cc3)C(O)=O" HCK SMILES CACTVS 3.385 "COc1ccc(cc1)C(=O)Nc2sc(cn2)c3ccc(cc3)C(O)=O" HCK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COc1ccc(cc1)C(=O)Nc2ncc(s2)c3ccc(cc3)C(=O)O" HCK SMILES "OpenEye OEToolkits" 2.0.4 "COc1ccc(cc1)C(=O)Nc2ncc(s2)c3ccc(cc3)C(=O)O" # 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 HCK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-[2-[(4-methoxyphenyl)carbonylamino]-1,3-thiazol-5-yl]benzoic 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 HCK "Create component" 2015-11-17 PDBJ HCK "Initial release" 2016-03-30 RCSB #