data_5Q9 # _chem_comp.id 5Q9 _chem_comp.name "~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-~{N}-methyl-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 Cl2 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-09 _chem_comp.pdbx_modified_date 2016-04-22 _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 232.106 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5Q9 _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 5ENJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5Q9 C4 C1 C 0 1 Y N N -27.353 2.806 -7.170 -0.634 0.249 0.373 C4 5Q9 1 5Q9 C5 C2 C 0 1 Y N N -26.961 1.537 -6.717 -1.855 -0.284 0.000 C5 5Q9 2 5Q9 C6 C3 C 0 1 Y N N -27.686 0.814 -5.779 -2.768 0.496 -0.688 C6 5Q9 3 5Q9 C7 C4 C 0 1 Y N N -28.839 1.358 -5.250 -2.460 1.806 -1.002 C7 5Q9 4 5Q9 C8 C5 C 0 1 Y N N -29.260 2.615 -5.640 -1.240 2.338 -0.630 C8 5Q9 5 5Q9 O O1 O 0 1 N N N -24.012 2.829 -9.243 2.737 0.340 0.247 O 5Q9 6 5Q9 C1 C6 C 0 1 N N N -24.063 3.631 -8.321 2.376 -0.704 -0.253 C1 5Q9 7 5Q9 C C7 C 0 1 N N N -22.804 4.205 -7.738 3.205 -1.349 -1.334 C 5Q9 8 5Q9 N N1 N 0 1 N N N -25.257 3.972 -7.729 1.232 -1.288 0.158 N 5Q9 9 5Q9 C2 C8 C 0 1 N N N -25.351 4.788 -6.524 0.858 -2.608 -0.356 C2 5Q9 10 5Q9 C3 C9 C 0 1 N N N -26.584 3.543 -8.243 0.363 -0.602 1.117 C3 5Q9 11 5Q9 C9 C10 C 0 1 Y N N -28.514 3.327 -6.570 -0.326 1.560 0.058 C9 5Q9 12 5Q9 CL CL1 CL 0 0 N N N -29.032 4.936 -6.939 1.206 2.229 0.526 CL 5Q9 13 5Q9 CL1 CL2 CL 0 0 N N N -25.492 0.856 -7.335 -2.242 -1.930 0.394 CL1 5Q9 14 5Q9 H1 H1 H 0 1 N N N -27.351 -0.164 -5.467 -3.721 0.080 -0.980 H1 5Q9 15 5Q9 H2 H2 H 0 1 N N N -29.415 0.798 -4.528 -3.173 2.414 -1.539 H2 5Q9 16 5Q9 H3 H3 H 0 1 N N N -30.162 3.040 -5.225 -1.000 3.362 -0.877 H3 5Q9 17 5Q9 H4 H4 H 0 1 N N N -21.933 3.790 -8.265 3.878 -2.081 -0.887 H4 5Q9 18 5Q9 H5 H5 H 0 1 N N N -22.814 5.299 -7.851 2.548 -1.847 -2.047 H5 5Q9 19 5Q9 H6 H6 H 0 1 N N N -22.744 3.947 -6.670 3.788 -0.585 -1.848 H6 5Q9 20 5Q9 H7 H7 H 0 1 N N N -26.408 4.919 -6.251 1.348 -3.380 0.237 H7 5Q9 21 5Q9 H8 H8 H 0 1 N N N -24.819 4.289 -5.701 -0.223 -2.730 -0.290 H8 5Q9 22 5Q9 H9 H9 H 0 1 N N N -24.896 5.772 -6.711 1.171 -2.695 -1.396 H9 5Q9 23 5Q9 H10 H10 H 0 1 N N N -27.156 4.430 -8.554 0.968 0.032 1.767 H10 5Q9 24 5Q9 H11 H11 H 0 1 N N N -26.440 2.878 -9.107 -0.166 -1.340 1.720 H11 5Q9 25 # 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 5Q9 O C1 DOUB N N 1 5Q9 C1 C SING N N 2 5Q9 C1 N SING N N 3 5Q9 C3 N SING N N 4 5Q9 C3 C4 SING N N 5 5Q9 N C2 SING N N 6 5Q9 CL1 C5 SING N N 7 5Q9 C4 C5 DOUB Y N 8 5Q9 C4 C9 SING Y N 9 5Q9 CL C9 SING N N 10 5Q9 C5 C6 SING Y N 11 5Q9 C9 C8 DOUB Y N 12 5Q9 C6 C7 DOUB Y N 13 5Q9 C8 C7 SING Y N 14 5Q9 C6 H1 SING N N 15 5Q9 C7 H2 SING N N 16 5Q9 C8 H3 SING N N 17 5Q9 C H4 SING N N 18 5Q9 C H5 SING N N 19 5Q9 C H6 SING N N 20 5Q9 C2 H7 SING N N 21 5Q9 C2 H8 SING N N 22 5Q9 C2 H9 SING N N 23 5Q9 C3 H10 SING N N 24 5Q9 C3 H11 SING N N 25 # 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 5Q9 InChI InChI 1.03 "InChI=1S/C10H11Cl2NO/c1-7(14)13(2)6-8-9(11)4-3-5-10(8)12/h3-5H,6H2,1-2H3" 5Q9 InChIKey InChI 1.03 UENKEFYXNFQIIC-UHFFFAOYSA-N 5Q9 SMILES_CANONICAL CACTVS 3.385 "CN(Cc1c(Cl)cccc1Cl)C(C)=O" 5Q9 SMILES CACTVS 3.385 "CN(Cc1c(Cl)cccc1Cl)C(C)=O" 5Q9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=O)N(C)Cc1c(cccc1Cl)Cl" 5Q9 SMILES "OpenEye OEToolkits" 2.0.4 "CC(=O)N(C)Cc1c(cccc1Cl)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 5Q9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-~{N}-methyl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5Q9 "Create component" 2015-11-09 EBI 5Q9 "Initial release" 2016-04-27 RCSB #