data_617 # _chem_comp.id 617 _chem_comp.name "2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 Cl N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-(2-(4-CHLOROPHENOXY)ACETAMIDO)BENZOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-26 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 305.713 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 617 _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 ? _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 617 C7 C7 C 0 1 N N N 3.282 73.752 143.096 4.009 -1.918 0.187 C7 617 1 617 C1 C1 C 0 1 Y N N 2.276 70.009 142.870 5.844 1.355 0.134 C1 617 2 617 C8 C8 C 0 1 N N N 0.376 73.576 146.299 0.927 0.612 -0.168 C8 617 3 617 O2 O2 O 0 1 N N N 3.109 74.736 143.894 4.993 -2.767 0.540 O2 617 4 617 O1 O1 O 0 1 N N N 4.009 73.791 142.063 2.883 -2.335 0.001 O1 617 5 617 C3 C3 C 0 1 Y N N 1.185 70.923 144.839 3.566 1.756 -0.508 C3 617 6 617 N1 N1 N 0 1 N N N 1.454 73.319 145.413 1.998 -0.072 -0.616 N1 617 7 617 C2 C2 C 0 1 Y N N 1.438 69.841 143.981 4.840 2.225 -0.259 C2 617 8 617 O3 O3 O 0 1 N N N -0.598 72.870 146.592 1.076 1.690 0.367 O3 617 9 617 C4 C4 C 0 1 Y N N 1.726 72.217 144.583 3.283 0.404 -0.366 C4 617 10 617 C5 C5 C 0 1 Y N N 2.606 72.405 143.446 4.297 -0.480 0.032 C5 617 11 617 C6 C6 C 0 1 Y N N 2.835 71.279 142.583 5.581 0.010 0.281 C6 617 12 617 C9 C9 C 0 1 N N N 0.562 74.958 146.932 -0.457 0.037 -0.330 C9 617 13 617 O4 O4 O 0 1 N N N 1.755 75.641 146.518 -1.416 0.941 0.221 O4 617 14 617 C10 C10 C 0 1 Y N N 2.998 75.401 147.132 -2.722 0.570 0.155 C10 617 15 617 C11 C11 C 0 1 Y N N 3.388 74.260 147.946 -3.072 -0.641 -0.422 C11 617 16 617 C12 C12 C 0 1 Y N N 4.695 74.167 148.490 -4.400 -1.017 -0.488 C12 617 17 617 C13 C13 C 0 1 Y N N 5.622 75.201 148.242 -5.381 -0.184 0.021 C13 617 18 617 C14 C14 C 0 1 Y N N 5.253 76.332 147.450 -5.034 1.025 0.597 C14 617 19 617 C15 C15 C 0 1 Y N N 3.958 76.434 146.899 -3.707 1.401 0.670 C15 617 20 617 CL1 CL1 CL 0 0 N N N 7.199 75.094 148.892 -7.049 -0.658 -0.064 CL1 617 21 617 H1 H1 H 0 1 N N N 2.496 69.167 142.230 6.839 1.731 0.322 H1 617 22 617 HO2 HO2 H 0 1 N N N 3.607 75.484 143.587 4.755 -3.700 0.634 HO2 617 23 617 H3 H3 H 0 1 N N N 0.567 70.772 145.712 2.789 2.441 -0.814 H3 617 24 617 HN1 HN1 H 0 1 N N N 2.138 74.047 145.372 1.874 -0.895 -1.114 HN1 617 25 617 H2 H2 H 0 1 N N N 0.987 68.879 144.177 5.056 3.277 -0.372 H2 617 26 617 H6 H6 H 0 1 N N N 3.444 71.403 141.700 6.368 -0.664 0.587 H6 617 27 617 H91 1H9 H 0 1 N N N -0.300 75.579 146.647 -0.665 -0.114 -1.389 H91 617 28 617 H92 2H9 H 0 1 N N N 0.645 74.802 148.018 -0.516 -0.918 0.192 H92 617 29 617 H11 H11 H 0 1 N N N 2.673 73.474 148.139 -2.307 -1.291 -0.821 H11 617 30 617 H12 H12 H 0 1 N N N 4.977 73.313 149.088 -4.673 -1.960 -0.938 H12 617 31 617 H14 H14 H 0 1 N N N 5.973 77.117 147.271 -5.801 1.674 0.993 H14 617 32 617 H15 H15 H 0 1 N N N 3.692 77.293 146.301 -3.436 2.343 1.124 H15 617 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 617 C7 O1 DOUB N N 1 617 C7 C5 SING N N 2 617 C7 O2 SING N N 3 617 C1 C6 DOUB Y N 4 617 C1 C2 SING Y N 5 617 C1 H1 SING N N 6 617 C8 N1 SING N N 7 617 C8 O3 DOUB N N 8 617 C8 C9 SING N N 9 617 O2 HO2 SING N N 10 617 C3 C2 DOUB Y N 11 617 C3 C4 SING Y N 12 617 C3 H3 SING N N 13 617 N1 C4 SING N N 14 617 N1 HN1 SING N N 15 617 C2 H2 SING N N 16 617 C4 C5 DOUB Y N 17 617 C5 C6 SING Y N 18 617 C6 H6 SING N N 19 617 C9 O4 SING N N 20 617 C9 H91 SING N N 21 617 C9 H92 SING N N 22 617 O4 C10 SING N N 23 617 C10 C15 DOUB Y N 24 617 C10 C11 SING Y N 25 617 C11 C12 DOUB Y N 26 617 C11 H11 SING N N 27 617 C12 C13 SING Y N 28 617 C12 H12 SING N N 29 617 C13 C14 DOUB Y N 30 617 C13 CL1 SING N N 31 617 C14 C15 SING Y N 32 617 C14 H14 SING N N 33 617 C15 H15 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 617 SMILES ACDLabs 10.04 "Clc2ccc(OCC(=O)Nc1ccccc1C(=O)O)cc2" 617 SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1ccccc1NC(=O)COc2ccc(Cl)cc2" 617 SMILES CACTVS 3.341 "OC(=O)c1ccccc1NC(=O)COc2ccc(Cl)cc2" 617 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)O)NC(=O)COc2ccc(cc2)Cl" 617 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)O)NC(=O)COc2ccc(cc2)Cl" 617 InChI InChI 1.03 "InChI=1S/C15H12ClNO4/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)" 617 InChIKey InChI 1.03 LXSDGQYDSDIUPN-UHFFFAOYSA-N # # 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 617 "SYSTEMATIC NAME" ACDLabs 10.04 "2-{[(4-chlorophenoxy)acetyl]amino}benzoic acid" 617 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-(4-chlorophenoxy)ethanoylamino]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 617 "Create component" 2007-06-26 RCSB 617 "Modify descriptor" 2011-06-04 RCSB 617 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 617 _pdbx_chem_comp_synonyms.name "2-(2-(4-CHLOROPHENOXY)ACETAMIDO)BENZOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##