data_QL5 # _chem_comp.id QL5 _chem_comp.name "(2,5-dimethylphenyl) pyridine-4-carboxylate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-23 _chem_comp.pdbx_modified_date 2020-07-24 _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 227.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QL5 _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 6ZGY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 QL5 N1 N1 N 0 1 Y N N 4.704 13.565 -44.557 -4.904 0.237 -0.290 N1 QL5 1 QL5 C4 C1 C 0 1 Y N N 5.288 10.598 -52.393 3.292 -1.459 0.145 C4 QL5 2 QL5 C5 C2 C 0 1 Y N N 5.749 11.387 -51.346 1.948 -1.312 -0.141 C5 QL5 3 QL5 C6 C3 C 0 1 N N N 7.201 11.707 -51.183 1.047 -2.520 -0.171 C6 QL5 4 QL5 C7 C4 C 0 1 Y N N 4.810 11.856 -50.427 1.429 -0.052 -0.398 C7 QL5 5 QL5 C8 C5 C 0 1 N N N 6.016 12.202 -48.399 -0.739 0.136 0.368 C8 QL5 6 QL5 C10 C6 C 0 1 Y N N 6.408 12.634 -45.950 -2.724 0.164 -1.160 C10 QL5 7 QL5 C13 C7 C 0 1 Y N N 4.293 13.173 -46.878 -3.097 0.214 1.210 C13 QL5 8 QL5 C1 C8 C 0 1 N N N 1.549 10.468 -51.746 4.506 2.112 -0.039 C1 QL5 9 QL5 C2 C9 C 0 1 Y N N 3.016 10.776 -51.614 3.602 0.907 -0.072 C2 QL5 10 QL5 C3 C10 C 0 1 Y N N 3.942 10.300 -52.523 4.118 -0.352 0.179 C3 QL5 11 QL5 O1 O1 O 0 1 N N N 5.215 12.701 -49.374 0.108 0.096 -0.679 O1 QL5 12 QL5 O2 O2 O 0 1 N N N 6.965 11.510 -48.632 -0.303 0.144 1.502 O2 QL5 13 QL5 C9 C11 C 0 1 Y N N 5.570 12.671 -47.048 -2.201 0.171 0.137 C9 QL5 14 QL5 C11 C12 C 0 1 Y N N 5.930 13.081 -44.736 -4.095 0.198 -1.329 C11 QL5 15 QL5 C12 C13 C 0 1 Y N N 3.910 13.603 -45.625 -4.453 0.245 0.949 C12 QL5 16 QL5 C14 C14 C 0 1 Y N N 3.471 11.565 -50.565 2.261 1.058 -0.369 C14 QL5 17 QL5 H1 H1 H 0 1 N N N 5.990 10.211 -53.116 3.697 -2.441 0.345 H1 QL5 18 QL5 H2 H2 H 0 1 N N N 7.434 12.639 -51.719 0.631 -2.688 0.822 H2 QL5 19 QL5 H3 H3 H 0 1 N N N 7.431 11.831 -50.115 0.237 -2.351 -0.881 H3 QL5 20 QL5 H4 H4 H 0 1 N N N 7.806 10.886 -51.595 1.621 -3.394 -0.477 H4 QL5 21 QL5 H5 H5 H 0 1 N N N 7.418 12.262 -46.041 -2.066 0.133 -2.016 H5 QL5 22 QL5 H6 H6 H 0 1 N N N 3.608 13.227 -47.711 -2.735 0.221 2.227 H6 QL5 23 QL5 H7 H7 H 0 1 N N N 1.317 9.543 -51.198 4.518 2.530 0.967 H7 QL5 24 QL5 H8 H8 H 0 1 N N N 0.961 11.298 -51.328 5.517 1.815 -0.321 H8 QL5 25 QL5 H9 H9 H 0 1 N N N 1.296 10.338 -52.809 4.139 2.861 -0.740 H9 QL5 26 QL5 H10 H10 H 0 1 N N N 3.611 9.686 -53.347 5.168 -0.469 0.402 H10 QL5 27 QL5 H11 H11 H 0 1 N N N 6.589 13.035 -43.882 -4.508 0.193 -2.327 H11 QL5 28 QL5 H12 H12 H 0 1 N N N 2.910 13.992 -45.503 -5.153 0.277 1.770 H12 QL5 29 QL5 H13 H13 H 0 1 N N N 2.765 11.956 -49.848 1.859 2.041 -0.565 H13 QL5 30 # # 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 QL5 C3 C4 DOUB Y N 1 QL5 C3 C2 SING Y N 2 QL5 C4 C5 SING Y N 3 QL5 C1 C2 SING N N 4 QL5 C2 C14 DOUB Y N 5 QL5 C5 C6 SING N N 6 QL5 C5 C7 DOUB Y N 7 QL5 C14 C7 SING Y N 8 QL5 C7 O1 SING N N 9 QL5 O1 C8 SING N N 10 QL5 O2 C8 DOUB N N 11 QL5 C8 C9 SING N N 12 QL5 C9 C13 DOUB Y N 13 QL5 C9 C10 SING Y N 14 QL5 C13 C12 SING Y N 15 QL5 C10 C11 DOUB Y N 16 QL5 C12 N1 DOUB Y N 17 QL5 C11 N1 SING Y N 18 QL5 C4 H1 SING N N 19 QL5 C6 H2 SING N N 20 QL5 C6 H3 SING N N 21 QL5 C6 H4 SING N N 22 QL5 C10 H5 SING N N 23 QL5 C13 H6 SING N N 24 QL5 C1 H7 SING N N 25 QL5 C1 H8 SING N N 26 QL5 C1 H9 SING N N 27 QL5 C3 H10 SING N N 28 QL5 C11 H11 SING N N 29 QL5 C12 H12 SING N N 30 QL5 C14 H13 SING N N 31 # # 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 QL5 InChI InChI 1.03 "InChI=1S/C14H13NO2/c1-10-3-4-11(2)13(9-10)17-14(16)12-5-7-15-8-6-12/h3-9H,1-2H3" QL5 InChIKey InChI 1.03 MMVMRVVLUMIUAF-UHFFFAOYSA-N QL5 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(C)c(OC(=O)c2ccncc2)c1" QL5 SMILES CACTVS 3.385 "Cc1ccc(C)c(OC(=O)c2ccncc2)c1" QL5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)OC(=O)c2ccncc2)C" QL5 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)OC(=O)c2ccncc2)C" # _pdbx_chem_comp_identifier.comp_id QL5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2,5-dimethylphenyl) pyridine-4-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QL5 "Create component" 2020-06-23 PDBE QL5 "Initial release" 2020-07-29 RCSB ##