data_OWD # _chem_comp.id OWD _chem_comp.name "{4-[(6-chloroquinoxalin-2-yl)oxy]phenyl}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 Cl N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-12 _chem_comp.pdbx_modified_date 2020-07-17 _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 314.723 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OWD _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 6PRW _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 OWD C10 C1 C 0 1 Y N N 1.734 -58.813 52.562 -0.661 1.707 -0.080 C10 OWD 1 OWD N12 N1 N 0 1 Y N N 2.599 -57.137 54.018 -2.969 2.200 -0.055 N12 OWD 2 OWD C13 C2 C 0 1 Y N N 2.326 -56.234 53.062 -3.226 0.887 -0.030 C13 OWD 3 OWD C15 C3 C 0 1 Y N N 2.337 -53.941 52.294 -4.779 -0.934 0.020 C15 OWD 4 OWD C17 C4 C 0 1 Y N N 1.759 -54.328 51.084 -3.722 -1.844 0.020 C17 OWD 5 OWD C21 C5 C 0 1 Y N N 1.180 -60.337 49.941 1.964 0.472 -1.102 C21 OWD 6 OWD C22 C6 C 0 1 Y N N 0.535 -60.927 48.860 2.989 -0.448 -0.996 C22 OWD 7 OWD C02 C7 C 0 1 N N N -0.617 -64.028 47.632 6.093 -0.940 -0.068 C02 OWD 8 OWD C04 C8 C 0 1 N N N -1.156 -62.619 47.920 4.789 -1.595 0.310 C04 OWD 9 OWD C05 C9 C 0 1 Y N N -0.422 -61.926 49.080 3.672 -0.590 0.198 C05 OWD 10 OWD C06 C10 C 0 1 Y N N -0.724 -62.314 50.383 3.331 0.188 1.289 C06 OWD 11 OWD C07 C11 C 0 1 Y N N -0.082 -61.716 51.458 2.307 1.109 1.189 C07 OWD 12 OWD C08 C12 C 0 1 Y N N 0.859 -60.712 51.252 1.620 1.254 -0.008 C08 OWD 13 OWD C11 C13 C 0 1 Y N N 2.310 -58.403 53.768 -1.727 2.621 -0.079 C11 OWD 14 OWD C14 C14 C 0 1 Y N N 2.627 -54.876 53.284 -4.547 0.408 -0.004 C14 OWD 15 OWD C18 C15 C 0 1 Y N N 1.470 -55.669 50.864 -2.430 -1.416 -0.005 C18 OWD 16 OWD C19 C16 C 0 1 Y N N 1.757 -56.623 51.865 -2.152 -0.039 -0.031 C19 OWD 17 OWD N20 N2 N 0 1 Y N N 1.472 -57.910 51.629 -0.892 0.410 -0.055 N20 OWD 18 OWD O01 O1 O 0 1 N N N -0.038 -64.698 48.547 7.233 -1.649 -0.041 O01 OWD 19 OWD O03 O2 O 0 1 N N N -0.740 -64.517 46.470 6.113 0.223 -0.394 O03 OWD 20 OWD O09 O3 O 0 1 N N N 1.471 -60.186 52.414 0.615 2.163 -0.111 O09 OWD 21 OWD CL16 CL1 CL 0 0 N N N 2.694 -52.220 52.573 -6.413 -1.520 0.051 CL16 OWD 22 OWD H1 H1 H 0 1 N N N 1.538 -53.592 50.325 -3.932 -2.904 0.040 H1 OWD 23 OWD H2 H2 H 0 1 N N N 1.934 -59.584 49.769 1.433 0.586 -2.036 H2 OWD 24 OWD H3 H3 H 0 1 N N N 0.771 -60.616 47.853 3.257 -1.057 -1.847 H3 OWD 25 OWD H4 H4 H 0 1 N N N -1.039 -62.006 47.014 4.595 -2.431 -0.362 H4 OWD 26 OWD H5 H5 H 0 1 N N N -2.223 -62.696 48.175 4.849 -1.959 1.335 H5 OWD 27 OWD H6 H6 H 0 1 N N N -1.461 -63.084 50.558 3.866 0.075 2.220 H6 OWD 28 OWD H7 H7 H 0 1 N N N -0.315 -62.033 52.464 2.041 1.716 2.041 H7 OWD 29 OWD H8 H8 H 0 1 N N N 2.526 -59.146 54.522 -1.522 3.681 -0.099 H8 OWD 30 OWD H9 H9 H 0 1 N N N 3.079 -54.563 54.214 -5.375 1.102 -0.004 H9 OWD 31 OWD H10 H10 H 0 1 N N N 1.027 -55.981 49.930 -1.622 -2.133 -0.004 H10 OWD 32 OWD H11 H11 H 0 1 N N N 0.241 -65.536 48.198 8.044 -1.186 -0.292 H11 OWD 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 OWD O03 C02 DOUB N N 1 OWD C02 C04 SING N N 2 OWD C02 O01 SING N N 3 OWD C04 C05 SING N N 4 OWD C22 C05 DOUB Y N 5 OWD C22 C21 SING Y N 6 OWD C05 C06 SING Y N 7 OWD C21 C08 DOUB Y N 8 OWD C06 C07 DOUB Y N 9 OWD C18 C17 DOUB Y N 10 OWD C18 C19 SING Y N 11 OWD C17 C15 SING Y N 12 OWD C08 C07 SING Y N 13 OWD C08 O09 SING N N 14 OWD N20 C19 DOUB Y N 15 OWD N20 C10 SING Y N 16 OWD C19 C13 SING Y N 17 OWD C15 CL16 SING N N 18 OWD C15 C14 DOUB Y N 19 OWD O09 C10 SING N N 20 OWD C10 C11 DOUB Y N 21 OWD C13 C14 SING Y N 22 OWD C13 N12 DOUB Y N 23 OWD C11 N12 SING Y N 24 OWD C17 H1 SING N N 25 OWD C21 H2 SING N N 26 OWD C22 H3 SING N N 27 OWD C04 H4 SING N N 28 OWD C04 H5 SING N N 29 OWD C06 H6 SING N N 30 OWD C07 H7 SING N N 31 OWD C11 H8 SING N N 32 OWD C14 H9 SING N N 33 OWD C18 H10 SING N N 34 OWD O01 H11 SING N N 35 # # 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 OWD SMILES ACDLabs 12.01 "c2(cnc1cc(Cl)ccc1n2)Oc3ccc(CC(O)=O)cc3" OWD InChI InChI 1.03 "InChI=1S/C16H11ClN2O3/c17-11-3-6-13-14(8-11)18-9-15(19-13)22-12-4-1-10(2-5-12)7-16(20)21/h1-6,8-9H,7H2,(H,20,21)" OWD InChIKey InChI 1.03 SPHMJKAQMWKCCP-UHFFFAOYSA-N OWD SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1" OWD SMILES CACTVS 3.385 "OC(=O)Cc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1" OWD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)O)Oc2cnc3cc(ccc3n2)Cl" OWD SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)O)Oc2cnc3cc(ccc3n2)Cl" # # 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 OWD "SYSTEMATIC NAME" ACDLabs 12.01 "{4-[(6-chloroquinoxalin-2-yl)oxy]phenyl}acetic acid" OWD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[4-(6-chloranylquinoxalin-2-yl)oxyphenyl]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 OWD "Create component" 2019-07-12 RCSB OWD "Initial release" 2020-07-22 RCSB ##