data_723 # _chem_comp.id 723 _chem_comp.name "(6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 Cl N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 313.735 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 723 _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 3LPT _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 723 N N N 0 1 N N N 37.126 33.549 5.436 -0.245 -2.815 -0.344 N 723 1 723 CL CL CL 0 0 N N N 39.748 28.274 6.218 -4.679 1.006 0.365 CL 723 2 723 C1 C1 C 0 1 N N N 34.988 32.683 6.309 1.343 -1.016 -0.473 C1 723 3 723 O1 O1 O 0 1 N N N 35.367 34.927 5.561 1.912 -3.203 -0.630 O1 723 4 723 C2 C2 C 0 1 N N N 33.540 32.856 6.701 2.776 -0.579 -0.637 C2 723 5 723 O2 O2 O 0 1 N N N 34.470 33.330 8.882 4.756 -0.254 0.801 O2 723 6 723 C3 C3 C 0 1 N N N 35.584 31.371 6.545 0.356 -0.079 -0.313 C3 723 7 723 O3 O3 O 0 1 N N N 32.590 34.275 8.344 2.855 -0.946 1.690 O3 723 8 723 C4 C4 C 0 1 Y N N 34.770 30.248 7.031 0.677 1.365 -0.298 C4 723 9 723 C5 C5 C 0 1 Y N N 36.997 31.192 6.158 -1.031 -0.546 -0.156 C5 723 10 723 C6 C6 C 0 1 Y N N 37.733 32.360 5.606 -1.289 -1.928 -0.178 C6 723 11 723 C7 C7 C 0 1 N N N 35.839 33.778 5.750 1.020 -2.385 -0.486 C7 723 12 723 C8 C8 C 0 1 Y N N 34.612 29.874 8.350 1.186 1.982 -1.441 C8 723 13 723 C9 C9 C 0 1 Y N N 33.798 28.779 8.621 1.482 3.329 -1.421 C9 723 14 723 C10 C10 C 0 1 Y N N 33.159 28.062 7.614 1.276 4.069 -0.270 C10 723 15 723 C11 C11 C 0 1 Y N N 33.322 28.447 6.293 0.772 3.463 0.868 C11 723 16 723 C12 C12 C 0 1 Y N N 34.130 29.542 6.013 0.466 2.118 0.859 C12 723 17 723 C13 C13 C 0 1 Y N N 37.620 29.976 6.337 -2.082 0.358 0.012 C13 723 18 723 C14 C14 C 0 1 Y N N 38.956 29.859 5.981 -3.368 -0.113 0.156 C14 723 19 723 C15 C15 C 0 1 Y N N 39.669 30.939 5.456 -3.623 -1.479 0.135 C15 723 20 723 C16 C16 C 0 1 Y N N 39.076 32.187 5.269 -2.596 -2.382 -0.031 C16 723 21 723 C17 C17 C 0 1 N N N 33.534 33.525 8.065 3.465 -0.607 0.703 C17 723 22 723 HN HN H 0 1 N N N 37.661 34.303 5.055 -0.428 -3.768 -0.354 HN 723 23 723 H2 H2 H 0 1 N N N 33.015 33.482 5.964 3.286 -1.257 -1.321 H2 723 24 723 H2A H2A H 0 1 N N N 33.037 31.879 6.751 2.803 0.433 -1.039 H2A 723 25 723 HO2 HO2 H 0 1 N N N 34.310 33.831 9.673 5.155 -0.287 1.681 HO2 723 26 723 H8 H8 H 0 1 N N N 35.104 30.414 9.146 1.348 1.406 -2.341 H8 723 27 723 H9 H9 H 0 1 N N N 33.657 28.475 9.648 1.877 3.808 -2.305 H9 723 28 723 H10 H10 H 0 1 N N N 32.541 27.212 7.860 1.510 5.123 -0.259 H10 723 29 723 H11 H11 H 0 1 N N N 32.831 27.907 5.497 0.614 4.045 1.763 H11 723 30 723 H12 H12 H 0 1 N N N 34.265 29.852 4.987 0.069 1.647 1.746 H12 723 31 723 H13 H13 H 0 1 N N N 37.081 29.134 6.745 -1.887 1.420 0.028 H13 723 32 723 H15 H15 H 0 1 N N N 40.706 30.804 5.188 -4.636 -1.836 0.248 H15 723 33 723 H16 H16 H 0 1 N N N 39.649 33.010 4.868 -2.805 -3.442 -0.046 H16 723 34 # 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 723 N C6 SING N N 1 723 N C7 SING N N 2 723 CL C14 SING N N 3 723 C1 C2 SING N N 4 723 C1 C3 DOUB N N 5 723 C1 C7 SING N N 6 723 O1 C7 DOUB N N 7 723 C2 C17 SING N N 8 723 O2 C17 SING N N 9 723 C3 C4 SING N N 10 723 C3 C5 SING N N 11 723 O3 C17 DOUB N N 12 723 C4 C8 DOUB Y N 13 723 C4 C12 SING Y N 14 723 C5 C6 DOUB Y N 15 723 C5 C13 SING Y N 16 723 C6 C16 SING Y N 17 723 C8 C9 SING Y N 18 723 C9 C10 DOUB Y N 19 723 C10 C11 SING Y N 20 723 C11 C12 DOUB Y N 21 723 C13 C14 DOUB Y N 22 723 C14 C15 SING Y N 23 723 C15 C16 DOUB Y N 24 723 N HN SING N N 25 723 C2 H2 SING N N 26 723 C2 H2A SING N N 27 723 O2 HO2 SING N N 28 723 C8 H8 SING N N 29 723 C9 H9 SING N N 30 723 C10 H10 SING N N 31 723 C11 H11 SING N N 32 723 C12 H12 SING N N 33 723 C13 H13 SING N N 34 723 C15 H15 SING N N 35 723 C16 H16 SING N N 36 # 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 723 SMILES_CANONICAL CACTVS 3.352 "OC(=O)CC1=C(c2ccccc2)c3cc(Cl)ccc3NC1=O" 723 SMILES CACTVS 3.352 "OC(=O)CC1=C(c2ccccc2)c3cc(Cl)ccc3NC1=O" 723 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C2=C(C(=O)Nc3c2cc(cc3)Cl)CC(=O)O" 723 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C2=C(C(=O)Nc3c2cc(cc3)Cl)CC(=O)O" 723 InChI InChI 1.03 "InChI=1S/C17H12ClNO3/c18-11-6-7-14-12(8-11)16(10-4-2-1-3-5-10)13(9-15(20)21)17(22)19-14/h1-8H,9H2,(H,19,22)(H,20,21)" 723 InChIKey InChI 1.03 SHDUUQWYFNJIAG-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 723 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethanoic 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 723 "Create component" 2010-02-19 PDBJ 723 "Modify aromatic_flag" 2011-06-04 RCSB 723 "Modify descriptor" 2011-06-04 RCSB #