data_EE8 # _chem_comp.id EE8 _chem_comp.name "~{N}-(3-chloranyl-4-ethoxy-phenyl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 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 2018-03-15 _chem_comp.pdbx_modified_date 2018-07-13 _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 213.661 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EE8 _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 6FZU _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 EE8 C1 C1 C 0 1 Y N N -17.212 -1.234 24.357 1.414 0.261 0.276 C1 EE8 1 EE8 C2 C2 C 0 1 Y N N -17.756 -0.029 23.887 0.523 1.315 0.121 C2 EE8 2 EE8 C3 C3 C 0 1 Y N N -15.819 -1.387 24.381 0.942 -1.044 0.332 C3 EE8 3 EE8 C13 C4 C 0 1 N N N -13.589 2.378 23.817 -3.050 -1.854 0.049 C13 EE8 4 EE8 C14 C5 C 0 1 N N N -12.335 2.360 22.910 -4.573 -1.933 -0.076 C14 EE8 5 EE8 N4 N1 N 0 1 N N N -18.018 -2.324 24.801 2.789 0.514 0.370 N4 EE8 6 EE8 C5 C6 C 0 1 Y N N -16.914 1.003 23.457 -0.832 1.064 0.023 C5 EE8 7 EE8 C6 C7 C 0 1 Y N N -14.971 -0.359 23.947 -0.413 -1.293 0.240 C6 EE8 8 EE8 C7 C8 C 0 1 N N N -19.309 -2.274 25.229 3.672 -0.367 -0.138 C7 EE8 9 EE8 C8 C9 C 0 1 Y N N -15.517 0.853 23.482 -1.302 -0.241 0.079 C8 EE8 10 EE8 CL9 CL1 CL 0 0 N N N -17.639 2.496 22.885 -1.946 2.380 -0.178 CL9 EE8 11 EE8 C10 C10 C 0 1 N N N -19.962 -3.570 25.660 5.150 -0.155 0.066 C10 EE8 12 EE8 O11 O1 O 0 1 N N N -19.995 -1.258 25.295 3.278 -1.331 -0.761 O11 EE8 13 EE8 O12 O2 O 0 1 N N N -14.713 1.914 23.045 -2.636 -0.488 -0.017 O12 EE8 14 EE8 H1 H1 H 0 1 N N N -18.828 0.103 23.857 0.889 2.330 0.078 H1 EE8 15 EE8 H2 H2 H 0 1 N N N -15.392 -2.312 24.740 1.636 -1.864 0.448 H2 EE8 16 EE8 H3 H3 H 0 1 N N N -13.432 1.715 24.681 -2.741 -2.282 1.003 H3 EE8 17 EE8 H4 H4 H 0 1 N N N -13.778 3.403 24.170 -2.589 -2.413 -0.766 H4 EE8 18 EE8 H5 H5 H 0 1 N N N -11.463 2.712 23.482 -5.033 -1.374 0.738 H5 EE8 19 EE8 H6 H6 H 0 1 N N N -12.152 1.334 22.557 -4.881 -1.505 -1.030 H6 EE8 20 EE8 H7 H7 H 0 1 N N N -12.498 3.021 22.046 -4.888 -2.975 -0.026 H7 EE8 21 EE8 H8 H8 H 0 1 N N N -17.586 -3.226 24.797 3.105 1.324 0.801 H8 EE8 22 EE8 H9 H9 H 0 1 N N N -13.900 -0.496 23.969 -0.779 -2.308 0.283 H9 EE8 23 EE8 H10 H10 H 0 1 N N N -20.997 -3.372 25.977 5.311 0.755 0.644 H10 EE8 24 EE8 H11 H11 H 0 1 N N N -19.965 -4.277 24.817 5.568 -1.006 0.605 H11 EE8 25 EE8 H12 H12 H 0 1 N N N -19.398 -4.003 26.499 5.642 -0.062 -0.902 H12 EE8 26 # 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 EE8 CL9 C5 SING N N 1 EE8 C14 C13 SING N N 2 EE8 O12 C8 SING N N 3 EE8 O12 C13 SING N N 4 EE8 C5 C8 DOUB Y N 5 EE8 C5 C2 SING Y N 6 EE8 C8 C6 SING Y N 7 EE8 C2 C1 DOUB Y N 8 EE8 C6 C3 DOUB Y N 9 EE8 C1 C3 SING Y N 10 EE8 C1 N4 SING N N 11 EE8 N4 C7 SING N N 12 EE8 C7 O11 DOUB N N 13 EE8 C7 C10 SING N N 14 EE8 C2 H1 SING N N 15 EE8 C3 H2 SING N N 16 EE8 C13 H3 SING N N 17 EE8 C13 H4 SING N N 18 EE8 C14 H5 SING N N 19 EE8 C14 H6 SING N N 20 EE8 C14 H7 SING N N 21 EE8 N4 H8 SING N N 22 EE8 C6 H9 SING N N 23 EE8 C10 H10 SING N N 24 EE8 C10 H11 SING N N 25 EE8 C10 H12 SING N N 26 # 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 EE8 InChI InChI 1.03 "InChI=1S/C10H12ClNO2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3H2,1-2H3,(H,12,13)" EE8 InChIKey InChI 1.03 ORFOTXJLULZKSJ-UHFFFAOYSA-N EE8 SMILES_CANONICAL CACTVS 3.385 "CCOc1ccc(NC(C)=O)cc1Cl" EE8 SMILES CACTVS 3.385 "CCOc1ccc(NC(C)=O)cc1Cl" EE8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOc1ccc(cc1Cl)NC(=O)C" EE8 SMILES "OpenEye OEToolkits" 2.0.6 "CCOc1ccc(cc1Cl)NC(=O)C" # 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 EE8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3-chloranyl-4-ethoxy-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 EE8 "Create component" 2018-03-15 EBI EE8 "Initial release" 2018-07-18 RCSB #