data_8NB # _chem_comp.id 8NB _chem_comp.name "~{N}-(3-chloranyl-4-methoxy-phenyl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 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 2017-02-13 _chem_comp.pdbx_modified_date 2017-03-31 _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 199.634 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8NB _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 5N53 _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 8NB C4 C1 C 0 1 Y N N -28.987 -21.558 -25.271 -0.437 -0.512 -0.263 C4 8NB 1 8NB C5 C2 C 0 1 Y N N -29.144 -20.836 -26.435 0.931 -0.643 -0.124 C5 8NB 2 8NB C6 C3 C 0 1 Y N N -28.845 -21.388 -27.668 1.726 0.486 0.020 C6 8NB 3 8NB C7 C4 C 0 1 N N N -28.811 -21.048 -30.076 3.830 1.559 0.301 C7 8NB 4 8NB C8 C5 C 0 1 N N N -28.009 -24.853 -23.843 -3.230 -0.032 0.130 C8 8NB 5 8NB C9 C6 C 0 1 N N N -27.781 -25.200 -22.399 -4.722 0.167 0.064 C9 8NB 6 8NB N1 N1 N 0 1 N N N -28.402 -23.568 -24.071 -2.403 0.886 -0.409 N1 8NB 7 8NB C3 C7 C 0 1 Y N N -28.546 -22.876 -25.304 -1.016 0.751 -0.263 C3 8NB 8 8NB C1 C8 C 0 1 Y N N -28.376 -22.695 -27.703 1.147 1.746 0.026 C1 8NB 9 8NB C2 C9 C 0 1 Y N N -28.226 -23.430 -26.539 -0.220 1.879 -0.119 C2 8NB 10 8NB O1 O1 O 0 1 N N N -29.024 -20.555 -28.738 3.073 0.356 0.156 O1 8NB 11 8NB CL1 CL1 CL 0 0 N N N -29.752 -19.196 -26.361 1.656 -2.221 -0.131 CL1 8NB 12 8NB O2 O2 O 0 1 N N N -27.855 -25.697 -24.738 -2.772 -1.018 0.668 O2 8NB 13 8NB H1 H1 H 0 1 N N N -29.209 -21.094 -24.322 -1.056 -1.390 -0.375 H1 8NB 14 8NB H2 H2 H 0 1 N N N -29.001 -20.241 -30.799 3.496 2.094 1.190 H2 8NB 15 8NB H3 H3 H 0 1 N N N -27.772 -21.394 -30.178 4.887 1.314 0.400 H3 8NB 16 8NB H4 H4 H 0 1 N N N -29.497 -21.885 -30.272 3.683 2.188 -0.578 H4 8NB 17 8NB H5 H5 H 0 1 N N N -27.480 -26.255 -22.318 -5.035 0.223 -0.979 H5 8NB 18 8NB H6 H6 H 0 1 N N N -26.986 -24.559 -21.989 -5.222 -0.672 0.549 H6 8NB 19 8NB H7 H7 H 0 1 N N N -28.710 -25.040 -21.832 -4.988 1.092 0.574 H7 8NB 20 8NB H8 H8 H 0 1 N N N -28.620 -23.036 -23.253 -2.768 1.640 -0.897 H8 8NB 21 8NB H9 H9 H 0 1 N N N -28.125 -23.145 -28.652 1.766 2.623 0.139 H9 8NB 22 8NB H10 H10 H 0 1 N N N -27.857 -24.444 -26.591 -0.670 2.861 -0.114 H10 8NB 23 # 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 8NB C7 O1 SING N N 1 8NB O1 C6 SING N N 2 8NB C1 C6 DOUB Y N 3 8NB C1 C2 SING Y N 4 8NB C6 C5 SING Y N 5 8NB C2 C3 DOUB Y N 6 8NB C5 CL1 SING N N 7 8NB C5 C4 DOUB Y N 8 8NB C3 C4 SING Y N 9 8NB C3 N1 SING N N 10 8NB O2 C8 DOUB N N 11 8NB N1 C8 SING N N 12 8NB C8 C9 SING N N 13 8NB C4 H1 SING N N 14 8NB C7 H2 SING N N 15 8NB C7 H3 SING N N 16 8NB C7 H4 SING N N 17 8NB C9 H5 SING N N 18 8NB C9 H6 SING N N 19 8NB C9 H7 SING N N 20 8NB N1 H8 SING N N 21 8NB C1 H9 SING N N 22 8NB C2 H10 SING N N 23 # 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 8NB InChI InChI 1.03 "InChI=1S/C9H10ClNO2/c1-6(12)11-7-3-4-9(13-2)8(10)5-7/h3-5H,1-2H3,(H,11,12)" 8NB InChIKey InChI 1.03 WNOVNNUWOUKIOL-UHFFFAOYSA-N 8NB SMILES_CANONICAL CACTVS 3.385 "COc1ccc(NC(C)=O)cc1Cl" 8NB SMILES CACTVS 3.385 "COc1ccc(NC(C)=O)cc1Cl" 8NB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc(c(c1)Cl)OC" 8NB SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc(c(c1)Cl)OC" # 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 8NB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3-chloranyl-4-methoxy-phenyl)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 8NB "Create component" 2017-02-13 EBI 8NB "Initial release" 2017-04-05 RCSB #