data_452 # _chem_comp.id 452 _chem_comp.name "2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 Cl F N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-28 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 364.755 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 452 _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 452 C1 C1 C 0 1 N N N -21.452 -1.914 11.411 4.001 -3.767 0.429 C1 452 1 452 C2 C2 C 0 1 N N N -20.018 -1.777 10.948 2.923 -2.716 0.367 C2 452 2 452 O1 O1 O 0 1 N N N -19.324 -0.791 11.302 1.756 -3.037 0.456 O1 452 3 452 C3 C3 C 0 1 Y N N -19.417 -2.870 10.066 3.283 -1.305 0.197 C3 452 4 452 C4 C4 C 0 1 Y N N -20.292 -3.884 9.508 4.629 -0.915 0.212 C4 452 5 452 C5 C5 C 0 1 Y N N -19.759 -4.938 8.680 4.960 0.413 0.052 C5 452 6 452 C6 C6 C 0 1 Y N N -18.359 -4.981 8.401 3.966 1.368 -0.124 C6 452 7 452 C7 C7 C 0 1 Y N N -17.519 -3.983 8.935 2.635 0.998 -0.141 C7 452 8 452 C8 C8 C 0 1 Y N N -17.997 -2.898 9.780 2.281 -0.335 0.013 C8 452 9 452 N1 N1 N 0 1 N N N -17.137 -1.891 10.324 0.944 -0.709 -0.008 N1 452 10 452 C9 C9 C 0 1 N N N -15.686 -1.720 10.118 -0.089 0.283 -0.315 C9 452 11 452 C10 C10 C 0 1 N N N -14.848 -2.684 10.971 -1.445 -0.374 -0.274 C10 452 12 452 O2 O2 O 0 1 N N N -13.635 -2.681 10.864 -1.538 -1.555 -0.014 O2 452 13 452 N2 N2 N 0 1 N N N -15.621 -3.473 11.833 -2.553 0.350 -0.526 N2 452 14 452 C11 C11 C 0 1 Y N N -15.218 -4.509 12.769 -3.811 -0.234 -0.400 C11 452 15 452 C12 C12 C 0 1 Y N N -13.946 -5.195 12.680 -3.998 -1.566 -0.741 C12 452 16 452 C13 C13 C 0 1 Y N N -13.577 -6.201 13.597 -5.246 -2.144 -0.615 C13 452 17 452 C14 C14 C 0 1 Y N N -14.454 -6.573 14.630 -6.319 -1.401 -0.149 C14 452 18 452 C15 C15 C 0 1 Y N N -15.712 -5.943 14.754 -6.151 -0.077 0.196 C15 452 19 452 C16 C16 C 0 1 Y N N -16.130 -4.910 13.842 -4.894 0.520 0.079 C16 452 20 452 C17 C17 C 0 1 N N N -17.510 -4.302 14.058 -4.707 1.933 0.450 C17 452 21 452 O3 O3 O 0 1 N N N -18.140 -4.654 15.110 -5.723 2.626 1.000 O3 452 22 452 O4 O4 O 0 1 N N N -17.940 -3.495 13.176 -3.635 2.475 0.261 O4 452 23 452 CL1 CL1 CL 0 0 N N N -17.659 -6.227 7.440 4.399 3.037 -0.324 CL1 452 24 452 F1 F1 F 0 1 N N N -20.613 -5.879 8.167 6.258 0.788 0.066 F1 452 25 452 H11 1H1 H 0 1 N N N -21.481 -1.947 12.510 4.309 -3.910 1.465 H11 452 26 452 H12A 2H1 H 0 0 N N N -22.036 -1.053 11.055 3.616 -4.706 0.032 H12A 452 27 452 H13A 3H1 H 0 0 N N N -21.881 -2.842 11.005 4.857 -3.445 -0.163 H13A 452 28 452 H4 H4 H 0 1 N N N -21.352 -3.849 9.714 5.405 -1.653 0.349 H4 452 29 452 H7 H7 H 0 1 N N N -16.465 -4.025 8.705 1.869 1.747 -0.277 H7 452 30 452 HN1 HN1 H 0 1 N N N -17.526 -1.037 9.979 0.694 -1.628 0.180 HN1 452 31 452 H91 1H9 H 0 1 N N N -15.461 -1.909 9.058 -0.052 1.086 0.421 H91 452 32 452 H92 2H9 H 0 1 N N N -15.425 -0.695 10.419 0.085 0.694 -1.309 H92 452 33 452 HN2 HN2 H 0 1 N N N -16.604 -3.295 11.799 -2.474 1.279 -0.796 HN2 452 34 452 H12 H12 H 0 1 N N N -13.260 -4.929 11.889 -3.167 -2.152 -1.106 H12 452 35 452 H13 H13 H 0 1 N N N -12.617 -6.687 13.505 -5.387 -3.181 -0.883 H13 452 36 452 H14 H14 H 0 1 N N N -14.165 -7.342 15.331 -7.291 -1.862 -0.054 H14 452 37 452 H15 H15 H 0 1 N N N -16.376 -6.243 15.551 -6.991 0.497 0.559 H15 452 38 452 HO3 HO3 H 0 1 N N N -18.984 -4.219 15.135 -5.553 3.550 1.227 HO3 452 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 452 C1 C2 SING N N 1 452 C1 H11 SING N N 2 452 C1 H12A SING N N 3 452 C1 H13A SING N N 4 452 C2 C3 SING N N 5 452 C2 O1 DOUB N N 6 452 C3 C4 DOUB Y N 7 452 C3 C8 SING Y N 8 452 C4 C5 SING Y N 9 452 C4 H4 SING N N 10 452 C5 F1 SING N N 11 452 C5 C6 DOUB Y N 12 452 C6 CL1 SING N N 13 452 C6 C7 SING Y N 14 452 C7 C8 DOUB Y N 15 452 C7 H7 SING N N 16 452 C8 N1 SING N N 17 452 N1 C9 SING N N 18 452 N1 HN1 SING N N 19 452 C9 C10 SING N N 20 452 C9 H91 SING N N 21 452 C9 H92 SING N N 22 452 C10 O2 DOUB N N 23 452 C10 N2 SING N N 24 452 N2 C11 SING N N 25 452 N2 HN2 SING N N 26 452 C11 C12 DOUB Y N 27 452 C11 C16 SING Y N 28 452 C12 C13 SING Y N 29 452 C12 H12 SING N N 30 452 C13 C14 DOUB Y N 31 452 C13 H13 SING N N 32 452 C14 C15 SING Y N 33 452 C14 H14 SING N N 34 452 C15 C16 DOUB Y N 35 452 C15 H15 SING N N 36 452 C16 C17 SING N N 37 452 C17 O4 DOUB N N 38 452 C17 O3 SING N N 39 452 O3 HO3 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 452 SMILES ACDLabs 10.04 "Fc1cc(C(=O)C)c(cc1Cl)NCC(=O)Nc2ccccc2C(=O)O" 452 SMILES_CANONICAL CACTVS 3.341 "CC(=O)c1cc(F)c(Cl)cc1NCC(=O)Nc2ccccc2C(O)=O" 452 SMILES CACTVS 3.341 "CC(=O)c1cc(F)c(Cl)cc1NCC(=O)Nc2ccccc2C(O)=O" 452 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)c1cc(c(cc1NCC(=O)Nc2ccccc2C(=O)O)Cl)F" 452 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)c1cc(c(cc1NCC(=O)Nc2ccccc2C(=O)O)Cl)F" 452 InChI InChI 1.03 "InChI=1S/C17H14ClFN2O4/c1-9(22)11-6-13(19)12(18)7-15(11)20-8-16(23)21-14-5-3-2-4-10(14)17(24)25/h2-7,20H,8H2,1H3,(H,21,23)(H,24,25)" 452 InChIKey InChI 1.03 LBMZLHCAPBBOFS-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 452 "SYSTEMATIC NAME" ACDLabs 10.04 "2-{[N-(2-acetyl-5-chloro-4-fluorophenyl)glycyl]amino}benzoic acid" 452 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[(5-chloro-2-ethanoyl-4-fluoro-phenyl)amino]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 452 "Create component" 2007-06-28 RCSB 452 "Modify descriptor" 2011-06-04 RCSB #