data_QKW # _chem_comp.id QKW _chem_comp.name "(4-chlorophenyl)methyl pyridine-3-carboxylate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 Cl 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 247.677 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QKW _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 6ZGW _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 QKW N1 N1 N 0 1 Y N N -10.444 9.296 -96.240 3.985 -2.162 -0.002 N1 QKW 1 QKW C4 C1 C 0 1 Y N N -4.919 7.644 -93.916 -1.543 0.931 0.001 C4 QKW 2 QKW C5 C2 C 0 1 N N N -5.038 8.636 -95.033 -0.196 1.607 0.002 C5 QKW 3 QKW C6 C3 C 0 1 N N N -6.872 8.116 -96.581 2.124 1.041 0.001 C6 QKW 4 QKW C7 C4 C 0 1 Y N N -8.307 8.343 -96.856 3.240 0.073 0.000 C7 QKW 5 QKW C8 C5 C 0 1 Y N N -8.905 7.683 -97.909 4.568 0.519 0.001 C8 QKW 6 QKW C10 C6 C 0 1 Y N N -10.990 8.676 -97.306 5.246 -1.771 -0.002 C10 QKW 7 QKW C13 C7 C 0 1 Y N N -4.337 5.432 -93.160 -3.401 0.013 -1.198 C13 QKW 8 QKW CL1 CL1 CL 0 0 N N N -4.762 4.495 -90.669 -5.577 -1.064 -0.001 CL1 QKW 9 QKW C1 C8 C 0 1 Y N N -4.809 5.734 -91.898 -4.020 -0.298 -0.000 C1 QKW 10 QKW C2 C9 C 0 1 Y N N -5.327 6.969 -91.608 -3.396 0.001 1.198 C2 QKW 11 QKW C3 C10 C 0 1 Y N N -5.415 7.923 -92.654 -2.160 0.620 1.198 C3 QKW 12 QKW O1 O1 O 0 1 N N N -6.450 8.707 -95.443 0.851 0.600 0.001 O1 QKW 13 QKW O2 O2 O 0 1 N N N -6.191 7.404 -97.278 2.353 2.233 0.002 O2 QKW 14 QKW C9 C11 C 0 1 Y N N -10.266 7.850 -98.135 5.577 -0.428 -0.001 C9 QKW 15 QKW C11 C12 C 0 1 Y N N -9.125 9.114 -96.036 2.990 -1.300 -0.001 C11 QKW 16 QKW C12 C13 C 0 1 Y N N -4.386 6.392 -94.151 -2.163 0.627 -1.197 C12 QKW 17 QKW H1 H1 H 0 1 N N N -4.420 8.313 -95.884 -0.101 2.229 -0.888 H1 QKW 18 QKW H2 H2 H 0 1 N N N -4.701 9.625 -94.689 -0.101 2.228 0.892 H2 QKW 19 QKW H3 H3 H 0 1 N N N -8.321 7.042 -98.552 4.799 1.574 0.002 H3 QKW 20 QKW H4 H4 H 0 1 N N N -12.037 8.834 -97.517 6.031 -2.512 -0.003 H4 QKW 21 QKW H5 H5 H 0 1 N N N -3.933 4.453 -93.370 -3.887 -0.220 -2.134 H5 QKW 22 QKW H6 H6 H 0 1 N N N -5.660 7.210 -90.609 -3.878 -0.242 2.133 H6 QKW 23 QKW H7 H7 H 0 1 N N N -5.876 8.881 -92.463 -1.677 0.861 2.133 H7 QKW 24 QKW H8 H8 H 0 1 N N N -10.750 7.337 -98.953 6.613 -0.121 -0.001 H8 QKW 25 QKW H9 H9 H 0 1 N N N -8.674 9.597 -95.182 1.971 -1.658 -0.001 H9 QKW 26 QKW H10 H10 H 0 1 N N N -3.999 6.159 -95.132 -1.680 0.871 -2.132 H10 QKW 27 # # 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 QKW C9 C8 DOUB Y N 1 QKW C9 C10 SING Y N 2 QKW C8 C7 SING Y N 3 QKW C10 N1 DOUB Y N 4 QKW O2 C6 DOUB N N 5 QKW C7 C6 SING N N 6 QKW C7 C11 DOUB Y N 7 QKW C6 O1 SING N N 8 QKW N1 C11 SING Y N 9 QKW O1 C5 SING N N 10 QKW C5 C4 SING N N 11 QKW C12 C4 DOUB Y N 12 QKW C12 C13 SING Y N 13 QKW C4 C3 SING Y N 14 QKW C13 C1 DOUB Y N 15 QKW C3 C2 DOUB Y N 16 QKW C1 C2 SING Y N 17 QKW C1 CL1 SING N N 18 QKW C5 H1 SING N N 19 QKW C5 H2 SING N N 20 QKW C8 H3 SING N N 21 QKW C10 H4 SING N N 22 QKW C13 H5 SING N N 23 QKW C2 H6 SING N N 24 QKW C3 H7 SING N N 25 QKW C9 H8 SING N N 26 QKW C11 H9 SING N N 27 QKW C12 H10 SING N N 28 # # 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 QKW InChI InChI 1.03 "InChI=1S/C13H10ClNO2/c14-12-5-3-10(4-6-12)9-17-13(16)11-2-1-7-15-8-11/h1-8H,9H2" QKW InChIKey InChI 1.03 FLUZHFKASOGKOP-UHFFFAOYSA-N QKW SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(COC(=O)c2cccnc2)cc1" QKW SMILES CACTVS 3.385 "Clc1ccc(COC(=O)c2cccnc2)cc1" QKW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)C(=O)OCc2ccc(cc2)Cl" QKW SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)C(=O)OCc2ccc(cc2)Cl" # _pdbx_chem_comp_identifier.comp_id QKW _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 "(4-chlorophenyl)methyl pyridine-3-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 QKW "Create component" 2020-06-23 PDBE QKW "Initial release" 2020-07-29 RCSB ##