data_55C # _chem_comp.id 55C _chem_comp.name "2-{[(2E)-3-(naphthalen-2-yl)but-2-enoyl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "BIBR 1532" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-27 _chem_comp.pdbx_modified_date 2021-03-01 _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 331.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 55C _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 5CQG _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 55C C5 C1 C 0 1 Y N N 23.370 7.696 -27.036 -5.083 0.826 -0.185 C5 55C 1 55C C3 C2 C 0 1 Y N N 23.237 8.879 -24.916 -7.258 0.557 0.776 C3 55C 2 55C C2 C3 C 0 1 Y N N 22.675 9.940 -25.637 -6.864 -0.648 1.355 C2 55C 3 55C C4 C4 C 0 1 Y N N 23.589 7.746 -25.639 -6.395 1.286 0.015 C4 55C 4 55C N1 N1 N 0 1 N N N 24.677 6.219 -34.107 2.308 0.220 0.208 N1 55C 5 55C O21 O1 O 0 1 N N N 22.661 7.203 -34.295 1.470 -1.521 -0.889 O21 55C 6 55C C13 C5 C 0 1 N N N 23.616 6.846 -33.627 1.277 -0.451 -0.343 C13 55C 7 55C C15 C6 C 0 1 Y N N 24.917 5.780 -35.408 3.566 -0.370 0.273 C15 55C 8 55C C17 C7 C 0 1 Y N N 23.954 5.873 -36.423 3.688 -1.753 0.318 C17 55C 9 55C C16 C8 C 0 1 Y N N 24.265 5.372 -37.682 4.937 -2.336 0.382 C16 55C 10 55C C20 C9 C 0 1 Y N N 25.469 4.734 -37.944 6.078 -1.550 0.402 C20 55C 11 55C C19 C10 C 0 1 Y N N 26.412 4.628 -36.925 5.978 -0.176 0.357 C19 55C 12 55C C18 C11 C 0 1 Y N N 26.138 5.136 -35.651 4.720 0.429 0.286 C18 55C 13 55C C21 C12 C 0 1 N N N 27.145 4.974 -34.549 4.606 1.898 0.238 C21 55C 14 55C O22 O2 O 0 1 N N N 28.015 4.091 -34.672 3.521 2.417 0.066 O22 55C 15 55C O23 O3 O 0 1 N N N 27.134 5.714 -33.541 5.704 2.664 0.386 O23 55C 16 55C C12 C13 C 0 1 N N N 23.704 7.034 -32.144 -0.074 0.107 -0.283 C12 55C 17 55C C11 C14 C 0 1 N N N 22.728 7.455 -31.315 -1.117 -0.597 -0.771 C11 55C 18 55C C14 C15 C 0 1 N N N 21.373 7.857 -31.862 -0.874 -1.875 -1.532 C14 55C 19 55C C10 C16 C 0 1 Y N N 22.975 7.548 -29.823 -2.491 -0.117 -0.560 C10 55C 20 55C C9 C17 C 0 1 Y N N 23.527 6.437 -29.123 -2.907 1.094 -1.147 C9 55C 21 55C C8 C18 C 0 1 Y N N 23.737 6.534 -27.747 -4.170 1.557 -0.966 C8 55C 22 55C C6 C19 C 0 1 Y N N 22.801 8.781 -27.727 -4.680 -0.398 0.408 C6 55C 23 55C C7 C20 C 0 1 Y N N 22.614 8.708 -29.121 -3.372 -0.863 0.212 C7 55C 24 55C C1 C21 C 0 1 Y N N 22.444 9.937 -27.023 -5.601 -1.126 1.184 C1 55C 25 55C H1 H1 H 0 1 N N N 23.390 8.939 -23.848 -8.266 0.915 0.927 H1 55C 26 55C H2 H2 H 0 1 N N N 22.398 10.827 -25.086 -7.570 -1.210 1.947 H2 55C 27 55C H3 H3 H 0 1 N N N 24.031 6.901 -25.133 -6.719 2.214 -0.433 H3 55C 28 55C H4 H4 H 0 1 N N N 25.406 6.035 -33.447 2.173 1.113 0.559 H4 55C 29 55C H5 H5 H 0 1 N N N 22.992 6.324 -36.231 2.803 -2.372 0.304 H5 55C 30 55C H6 H6 H 0 1 N N N 23.547 5.483 -38.481 5.026 -3.411 0.418 H6 55C 31 55C H7 H7 H 0 1 N N N 25.672 4.326 -38.923 7.051 -2.016 0.452 H7 55C 32 55C H8 H8 H 0 1 N N N 27.361 4.151 -37.120 6.870 0.432 0.373 H8 55C 33 55C H9 H9 H 0 1 N N N 27.851 5.476 -32.965 5.579 3.622 0.347 H9 55C 34 55C H10 H10 H 0 1 N N N 24.656 6.807 -31.687 -0.237 1.082 0.152 H10 55C 35 55C H11 H11 H 0 1 N N N 20.720 8.168 -31.033 -0.751 -2.698 -0.829 H11 55C 36 55C H12 H12 H 0 1 N N N 21.495 8.693 -32.566 -1.724 -2.077 -2.184 H12 55C 37 55C H13 H13 H 0 1 N N N 20.920 7.001 -32.384 0.029 -1.773 -2.134 H13 55C 38 55C H14 H14 H 0 1 N N N 23.780 5.530 -29.651 -2.212 1.661 -1.748 H14 55C 39 55C H15 H15 H 0 1 N N N 24.187 5.707 -27.218 -4.474 2.487 -1.423 H15 55C 40 55C H16 H16 H 0 1 N N N 22.191 9.548 -29.652 -3.050 -1.791 0.661 H16 55C 41 55C H17 H17 H 0 1 N N N 22.010 10.790 -27.524 -5.307 -2.059 1.642 H17 55C 42 # # 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 55C C20 C16 DOUB Y N 1 55C C20 C19 SING Y N 2 55C C16 C17 SING Y N 3 55C C19 C18 DOUB Y N 4 55C C17 C15 DOUB Y N 5 55C C18 C15 SING Y N 6 55C C18 C21 SING N N 7 55C C15 N1 SING N N 8 55C O22 C21 DOUB N N 9 55C C21 O23 SING N N 10 55C O21 C13 DOUB N N 11 55C N1 C13 SING N N 12 55C C13 C12 SING N N 13 55C C12 C11 DOUB N E 14 55C C14 C11 SING N N 15 55C C11 C10 SING N N 16 55C C10 C9 DOUB Y N 17 55C C10 C7 SING Y N 18 55C C9 C8 SING Y N 19 55C C7 C6 DOUB Y N 20 55C C8 C5 DOUB Y N 21 55C C6 C5 SING Y N 22 55C C6 C1 SING Y N 23 55C C5 C4 SING Y N 24 55C C1 C2 DOUB Y N 25 55C C4 C3 DOUB Y N 26 55C C2 C3 SING Y N 27 55C C3 H1 SING N N 28 55C C2 H2 SING N N 29 55C C4 H3 SING N N 30 55C N1 H4 SING N N 31 55C C17 H5 SING N N 32 55C C16 H6 SING N N 33 55C C20 H7 SING N N 34 55C C19 H8 SING N N 35 55C O23 H9 SING N N 36 55C C12 H10 SING N N 37 55C C14 H11 SING N N 38 55C C14 H12 SING N N 39 55C C14 H13 SING N N 40 55C C9 H14 SING N N 41 55C C8 H15 SING N N 42 55C C7 H16 SING N N 43 55C C1 H17 SING N N 44 # # 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 55C SMILES ACDLabs 12.01 "c31ccccc1cc(\C(=C\C(Nc2ccccc2C(O)=O)=O)C)cc3" 55C InChI InChI 1.03 "InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+" 55C InChIKey InChI 1.03 PGFQXGLPJUCTOI-WYMLVPIESA-N 55C SMILES_CANONICAL CACTVS 3.385 "C\C(=C/C(=O)Nc1ccccc1C(O)=O)c2ccc3ccccc3c2" 55C SMILES CACTVS 3.385 "CC(=CC(=O)Nc1ccccc1C(O)=O)c2ccc3ccccc3c2" 55C SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C/C(=C\C(=O)Nc1ccccc1C(=O)O)/c2ccc3ccccc3c2" 55C SMILES "OpenEye OEToolkits" 1.9.2 "CC(=CC(=O)Nc1ccccc1C(=O)O)c2ccc3ccccc3c2" # # 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 55C "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[(2E)-3-(naphthalen-2-yl)but-2-enoyl]amino}benzoic acid" 55C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]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 55C "Create component" 2015-07-27 RCSB 55C "Initial release" 2015-09-09 RCSB 55C "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 55C _pdbx_chem_comp_synonyms.name "BIBR 1532" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##