data_5QD # _chem_comp.id 5QD _chem_comp.name "~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 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 218.080 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5QD _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 5ENC _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 5QD C4 C1 C 0 1 Y N N -26.776 1.334 -6.774 -1.314 -1.197 0.024 C4 5QD 1 5QD C5 C2 C 0 1 Y N N -27.591 0.661 -5.874 -2.624 -1.194 -0.423 C5 5QD 2 5QD C6 C3 C 0 1 Y N N -28.731 1.284 -5.394 -3.276 0.004 -0.644 C6 5QD 3 5QD C7 C4 C 0 1 Y N N -29.041 2.572 -5.796 -2.621 1.200 -0.419 C7 5QD 4 5QD C8 C5 C 0 1 Y N N -28.203 3.225 -6.690 -1.312 1.199 0.028 C8 5QD 5 5QD O O1 O 0 1 N N N -23.685 3.343 -9.576 3.458 -0.004 0.910 O 5QD 6 5QD C1 C6 C 0 1 N N N -23.741 3.676 -8.406 3.010 -0.002 -0.217 C1 5QD 7 5QD C C7 C 0 1 N N N -22.535 4.179 -7.670 3.944 -0.001 -1.399 C 5QD 8 5QD N N1 N 0 1 N N N -24.877 3.610 -7.708 1.676 -0.001 -0.412 N 5QD 9 5QD C2 C8 C 0 1 N N N -26.190 3.313 -8.271 0.768 -0.002 0.737 C2 5QD 10 5QD C3 C9 C 0 1 Y N N -27.055 2.625 -7.236 -0.658 0.000 0.250 C3 5QD 11 5QD CL CL1 CL 0 0 N N N -28.545 4.881 -7.076 -0.489 2.701 0.309 CL 5QD 12 5QD CL1 CL2 CL 0 0 N N N -25.321 0.562 -7.316 -0.497 -2.702 0.309 CL1 5QD 13 5QD H1 H1 H 0 1 N N N -27.339 -0.338 -5.551 -3.135 -2.129 -0.599 H1 5QD 14 5QD H2 H2 H 0 1 N N N -29.380 0.764 -4.705 -4.298 0.005 -0.993 H2 5QD 15 5QD H3 H3 H 0 1 N N N -29.925 3.064 -5.418 -3.132 2.136 -0.592 H3 5QD 16 5QD H4 H4 H 0 1 N N N -21.668 4.184 -8.346 4.976 -0.002 -1.047 H4 5QD 17 5QD H5 H5 H 0 1 N N N -22.725 5.201 -7.310 3.766 -0.890 -2.004 H5 5QD 18 5QD H6 H6 H 0 1 N N N -22.328 3.521 -6.813 3.767 0.890 -2.001 H6 5QD 19 5QD H7 H7 H 0 1 N N N -24.824 3.777 -6.723 1.318 0.001 -1.314 H7 5QD 20 5QD H8 H8 H 0 1 N N N -26.673 4.251 -8.584 0.945 -0.893 1.339 H8 5QD 21 5QD H9 H9 H 0 1 N N N -26.071 2.653 -9.143 0.946 0.887 1.342 H9 5QD 22 # 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 5QD O C1 DOUB N N 1 5QD C1 N SING N N 2 5QD C1 C SING N N 3 5QD C2 N SING N N 4 5QD C2 C3 SING N N 5 5QD CL1 C4 SING N N 6 5QD C3 C4 DOUB Y N 7 5QD C3 C8 SING Y N 8 5QD CL C8 SING N N 9 5QD C4 C5 SING Y N 10 5QD C8 C7 DOUB Y N 11 5QD C5 C6 DOUB Y N 12 5QD C7 C6 SING Y N 13 5QD C5 H1 SING N N 14 5QD C6 H2 SING N N 15 5QD C7 H3 SING N N 16 5QD C H4 SING N N 17 5QD C H5 SING N N 18 5QD C H6 SING N N 19 5QD N H7 SING N N 20 5QD C2 H8 SING N N 21 5QD C2 H9 SING N N 22 # 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 5QD InChI InChI 1.03 "InChI=1S/C9H9Cl2NO/c1-6(13)12-5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3,(H,12,13)" 5QD InChIKey InChI 1.03 MDSIORNLJCVXLC-UHFFFAOYSA-N 5QD SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCc1c(Cl)cccc1Cl" 5QD SMILES CACTVS 3.385 "CC(=O)NCc1c(Cl)cccc1Cl" 5QD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=O)NCc1c(cccc1Cl)Cl" 5QD SMILES "OpenEye OEToolkits" 2.0.4 "CC(=O)NCc1c(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 5QD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[[2,6-bis(chloranyl)phenyl]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 5QD "Create component" 2015-11-09 EBI 5QD "Initial release" 2016-04-27 RCSB #