data_LQW # _chem_comp.id LQW _chem_comp.name "~{N}-[(4-chlorophenyl)methyl]-2-selanyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 Cl N O Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-02 _chem_comp.pdbx_modified_date 2020-03-13 _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 324.664 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LQW _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 6SPI _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 LQW C1 C1 C 0 1 Y N N 49.144 -35.972 72.224 2.227 -3.224 -0.005 C1 LQW 1 LQW C2 C2 C 0 1 Y N N 48.145 -35.640 71.316 3.598 -3.038 -0.009 C2 LQW 2 LQW C3 C3 C 0 1 Y N N 48.349 -34.652 70.361 4.129 -1.760 -0.002 C3 LQW 3 LQW C5 C4 C 0 1 Y N N 50.624 -34.311 71.288 1.909 -0.843 0.004 C5 LQW 4 LQW C6 C5 C 0 1 N N N 51.945 -33.594 71.273 1.008 0.329 0.008 C6 LQW 5 LQW C7 C6 C 0 1 N N N 54.442 -33.987 70.986 -1.221 1.312 0.009 C7 LQW 6 LQW C8 C7 C 0 1 Y N N 54.525 -32.747 70.128 -2.654 0.844 0.005 C8 LQW 7 LQW C9 C8 C 0 1 Y N N 54.374 -31.471 70.692 -3.312 0.625 1.200 C9 LQW 8 LQW C13 C9 C 0 1 Y N N 54.743 -32.895 68.762 -3.311 0.640 -1.194 C13 LQW 9 LQW CL CL1 CL 0 0 N N N 54.757 -29.061 67.501 -6.932 -0.555 -0.007 CL LQW 10 LQW C11 C10 C 0 1 Y N N 54.667 -30.507 68.528 -5.282 -0.015 -0.002 C11 LQW 11 LQW C10 C11 C 0 1 Y N N 54.443 -30.337 69.889 -4.626 0.195 1.198 C10 LQW 12 LQW C12 C12 C 0 1 Y N N 54.807 -31.764 67.947 -4.627 0.216 -1.198 C12 LQW 13 LQW N N1 N 0 1 N N N 53.046 -34.381 71.125 -0.328 0.151 0.005 N LQW 14 LQW O O1 O 0 1 N N N 51.892 -32.361 71.390 1.472 1.452 0.013 O LQW 15 LQW C C13 C 0 1 Y N N 50.383 -35.338 72.209 1.380 -2.135 -0.002 C LQW 16 LQW C4 C14 C 0 1 Y N N 49.551 -33.934 70.307 3.293 -0.663 0.007 C4 LQW 17 LQW SE SE1 SE 0 0 N N N 49.784 -32.775 69.239 4.048 1.146 0.016 SE LQW 18 LQW H1 H1 H 0 1 N N N 48.954 -36.740 72.959 1.818 -4.224 -0.010 H1 LQW 19 LQW H2 H2 H 0 1 N N N 47.198 -36.157 71.354 4.256 -3.894 -0.015 H2 LQW 20 LQW H3 H3 H 0 1 N N N 47.568 -34.434 69.648 5.200 -1.622 -0.004 H3 LQW 21 LQW H4 H4 H 0 1 N N N 55.009 -34.802 70.511 -1.035 1.917 -0.879 H4 LQW 22 LQW H5 H5 H 0 1 N N N 54.865 -33.776 71.979 -1.037 1.910 0.901 H5 LQW 23 LQW H6 H6 H 0 1 N N N 54.204 -31.369 71.754 -2.800 0.789 2.137 H6 LQW 24 LQW H7 H7 H 0 1 N N N 54.862 -33.880 68.335 -2.796 0.811 -2.128 H7 LQW 25 LQW H8 H8 H 0 1 N N N 54.326 -29.350 70.312 -5.137 0.014 2.132 H8 LQW 26 LQW H9 H9 H 0 1 N N N 54.963 -31.862 66.883 -5.138 0.053 -2.135 H9 LQW 27 LQW H10 H10 H 0 1 N N N 52.873 -35.366 71.110 -0.698 -0.746 0.001 H10 LQW 28 LQW H11 H11 H 0 1 N N N 51.154 -35.636 72.904 0.310 -2.281 -0.004 H11 LQW 29 LQW H12 H12 H 0 1 N N N 51.118 -32.208 69.418 4.159 1.430 -1.514 H12 LQW 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 LQW CL C11 SING N N 1 LQW C12 C11 DOUB Y N 2 LQW C12 C13 SING Y N 3 LQW C11 C10 SING Y N 4 LQW C13 C8 DOUB Y N 5 LQW SE C4 SING N N 6 LQW C10 C9 DOUB Y N 7 LQW C8 C9 SING Y N 8 LQW C8 C7 SING N N 9 LQW C4 C3 DOUB Y N 10 LQW C4 C5 SING Y N 11 LQW C3 C2 SING Y N 12 LQW C7 N SING N N 13 LQW N C6 SING N N 14 LQW C6 C5 SING N N 15 LQW C6 O DOUB N N 16 LQW C5 C DOUB Y N 17 LQW C2 C1 DOUB Y N 18 LQW C C1 SING Y N 19 LQW C1 H1 SING N N 20 LQW C2 H2 SING N N 21 LQW C3 H3 SING N N 22 LQW C7 H4 SING N N 23 LQW C7 H5 SING N N 24 LQW C9 H6 SING N N 25 LQW C13 H7 SING N N 26 LQW C10 H8 SING N N 27 LQW C12 H9 SING N N 28 LQW N H10 SING N N 29 LQW C H11 SING N N 30 LQW SE H12 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 LQW InChI InChI 1.03 "InChI=1S/C14H12ClNOSe/c15-11-7-5-10(6-8-11)9-16-14(17)12-3-1-2-4-13(12)18/h1-8,18H,9H2,(H,16,17)" LQW InChIKey InChI 1.03 ZZXRGWYKGIZVNH-UHFFFAOYSA-N LQW SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(CNC(=O)c2ccccc2[SeH])cc1" LQW SMILES CACTVS 3.385 "Clc1ccc(CNC(=O)c2ccccc2[SeH])cc1" LQW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)NCc2ccc(cc2)Cl)[SeH]" LQW SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)NCc2ccc(cc2)Cl)[SeH]" # _pdbx_chem_comp_identifier.comp_id LQW _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 "~{N}-[(4-chlorophenyl)methyl]-2-selanyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LQW "Create component" 2019-09-02 PDBE LQW "Initial release" 2020-03-18 RCSB ##