data_4G7 # _chem_comp.id 4G7 _chem_comp.name "3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 F N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-17 _chem_comp.pdbx_modified_date 2016-03-18 _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 347.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4G7 _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 4YS1 _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 4G7 C3 C1 C 0 1 N N N 67.518 -9.436 36.840 1.582 1.361 0.560 C3 4G7 1 4G7 C4 C2 C 0 1 Y N N 67.887 -10.741 36.124 3.000 0.889 0.755 C4 4G7 2 4G7 C5 C3 C 0 1 Y N N 66.867 -11.523 35.572 3.805 0.659 -0.341 C5 4G7 3 4G7 C6 C4 C 0 1 Y N N 67.168 -12.718 34.910 5.119 0.221 -0.159 C6 4G7 4 4G7 C11 C5 C 0 1 Y N N 69.523 -12.344 35.355 4.794 0.261 2.221 C11 4G7 5 4G7 C12 C6 C 0 1 Y N N 69.215 -11.154 36.014 3.493 0.693 2.033 C12 4G7 6 4G7 C19 C7 C 0 1 N N N 65.797 -8.875 38.515 -0.632 0.384 0.277 C19 4G7 7 4G7 O20 O1 O 0 1 N N N 65.709 -7.720 38.129 -1.087 1.509 0.203 O20 4G7 8 4G7 C21 C8 C 0 1 Y N N 64.984 -9.424 39.657 -1.528 -0.782 0.173 C21 4G7 9 4G7 C24 C9 C 0 1 Y N N 63.545 -11.185 40.484 -1.850 -3.162 0.154 C24 4G7 10 4G7 C30 C10 C 0 1 Y N N 64.934 -8.785 40.894 -2.906 -0.598 -0.013 C30 4G7 11 4G7 C32 C11 C 0 1 N N N 65.321 -6.834 42.260 -4.832 0.765 -0.286 C32 4G7 12 4G7 C33 C12 C 0 1 N N N 64.199 -5.859 42.013 -5.218 2.220 -0.356 C33 4G7 13 4G7 N1 N1 N 0 1 N N N 66.648 -9.761 37.960 0.692 0.202 0.456 N1 4G7 14 4G7 C10 C13 C 0 1 Y N N 68.503 -13.125 34.803 5.608 0.021 1.133 C10 4G7 15 4G7 C22 C14 C 0 1 Y N N 64.299 -10.627 39.456 -1.008 -2.077 0.252 C22 4G7 16 4G7 C26 C15 C 0 1 Y N N 63.494 -10.534 41.713 -3.214 -2.977 -0.023 C26 4G7 17 4G7 F27 F1 F 0 1 N N N 62.791 -11.054 42.709 -4.032 -4.048 -0.112 F27 4G7 18 4G7 C28 C16 C 0 1 Y N N 64.182 -9.339 41.927 -3.740 -1.700 -0.110 C28 4G7 19 4G7 O31 O2 O 0 1 N N N 65.637 -7.593 41.078 -3.420 0.655 -0.097 O31 4G7 20 4G7 O34 O3 O 0 1 N N N 63.473 -5.505 42.979 -6.503 2.567 -0.531 O34 4G7 21 4G7 O35 O4 O 0 1 N N N 64.033 -5.430 40.843 -4.370 3.075 -0.253 O35 4G7 22 4G7 H1 H1 H 0 1 N N N 68.430 -8.943 37.208 1.283 1.974 1.410 H1 4G7 23 4G7 H2 H2 H 0 1 N N N 66.994 -8.765 36.144 1.518 1.952 -0.354 H2 4G7 24 4G7 H3 H3 H 0 1 N N N 65.839 -11.202 35.658 3.420 0.815 -1.338 H3 4G7 25 4G7 H5 H5 H 0 1 N N N 70.551 -12.663 35.271 5.172 0.111 3.221 H5 4G7 26 4G7 H6 H6 H 0 1 N N N 70.005 -10.552 36.439 2.860 0.879 2.888 H6 4G7 27 4G7 H7 H7 H 0 1 N N N 63.008 -12.109 40.330 -1.447 -4.162 0.221 H7 4G7 28 4G7 H8 H8 H 0 1 N N N 65.021 -7.528 43.059 -5.349 0.292 0.549 H8 4G7 29 4G7 H9 H9 H 0 1 N N N 66.215 -6.276 42.575 -5.114 0.270 -1.216 H9 4G7 30 4G7 H10 H10 H 0 1 N N N 66.683 -10.687 38.336 1.054 -0.695 0.516 H10 4G7 31 4G7 H11 H11 H 0 1 N N N 68.746 -14.045 34.292 6.623 -0.317 1.281 H11 4G7 32 4G7 H12 H12 H 0 1 N N N 64.356 -11.125 38.499 0.052 -2.226 0.391 H12 4G7 33 4G7 H13 H13 H 0 1 N N N 64.132 -8.847 42.887 -4.801 -1.562 -0.253 H13 4G7 34 4G7 H14 H14 H 0 1 N N N 62.817 -4.890 42.674 -6.701 3.513 -0.569 H14 4G7 35 4G7 C1 C17 C 0 1 N N N ? ? ? 5.987 -0.028 -1.328 C1 4G7 36 4G7 O1 O5 O 0 1 N N N ? ? ? 7.254 -0.449 -1.149 O1 4G7 37 4G7 O2 O6 O 0 1 N N N ? ? ? 5.558 0.147 -2.451 O2 4G7 38 4G7 H4 H4 H 0 1 N N N ? ? ? 7.783 -0.599 -1.944 H4 4G7 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 4G7 C10 C6 DOUB Y N 1 4G7 C10 C11 SING Y N 2 4G7 C6 C5 SING Y N 3 4G7 C11 C12 DOUB Y N 4 4G7 C5 C4 DOUB Y N 5 4G7 C12 C4 SING Y N 6 4G7 C4 C3 SING N N 7 4G7 C3 N1 SING N N 8 4G7 N1 C19 SING N N 9 4G7 O20 C19 DOUB N N 10 4G7 C19 C21 SING N N 11 4G7 C22 C21 DOUB Y N 12 4G7 C22 C24 SING Y N 13 4G7 C21 C30 SING Y N 14 4G7 C24 C26 DOUB Y N 15 4G7 O35 C33 DOUB N N 16 4G7 C30 O31 SING N N 17 4G7 C30 C28 DOUB Y N 18 4G7 O31 C32 SING N N 19 4G7 C26 C28 SING Y N 20 4G7 C26 F27 SING N N 21 4G7 C33 C32 SING N N 22 4G7 C33 O34 SING N N 23 4G7 C3 H1 SING N N 24 4G7 C3 H2 SING N N 25 4G7 C5 H3 SING N N 26 4G7 C11 H5 SING N N 27 4G7 C12 H6 SING N N 28 4G7 C24 H7 SING N N 29 4G7 C32 H8 SING N N 30 4G7 C32 H9 SING N N 31 4G7 N1 H10 SING N N 32 4G7 C10 H11 SING N N 33 4G7 C22 H12 SING N N 34 4G7 C28 H13 SING N N 35 4G7 O34 H14 SING N N 36 4G7 C6 C1 SING N N 37 4G7 C1 O1 SING N N 38 4G7 C1 O2 DOUB N N 39 4G7 O1 H4 SING N N 40 # 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 4G7 SMILES ACDLabs 12.01 "C(NC(c1c(OCC(O)=O)cc(cc1)F)=O)c2cc(C(O)=O)ccc2" 4G7 InChI InChI 1.03 "InChI=1S/C17H14FNO6/c18-12-4-5-13(14(7-12)25-9-15(20)21)16(22)19-8-10-2-1-3-11(6-10)17(23)24/h1-7H,8-9H2,(H,19,22)(H,20,21)(H,23,24)" 4G7 InChIKey InChI 1.03 NEABINVPHSWADT-UHFFFAOYSA-N 4G7 SMILES_CANONICAL CACTVS 3.385 "OC(=O)COc1cc(F)ccc1C(=O)NCc2cccc(c2)C(O)=O" 4G7 SMILES CACTVS 3.385 "OC(=O)COc1cc(F)ccc1C(=O)NCc2cccc(c2)C(O)=O" 4G7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)C(=O)O)CNC(=O)c2ccc(cc2OCC(=O)O)F" 4G7 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)C(=O)O)CNC(=O)c2ccc(cc2OCC(=O)O)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 4G7 "SYSTEMATIC NAME" ACDLabs 12.01 "3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid" 4G7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[[[4-fluoranyl-2-(2-hydroxy-2-oxoethyloxy)phenyl]carbonylamino]methyl]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 4G7 "Create component" 2015-03-17 EBI 4G7 "Initial release" 2016-03-23 RCSB #