data_B0A # _chem_comp.id B0A _chem_comp.name "~{N}-cyclohexyl-2-phenoxy-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-28 _chem_comp.pdbx_modified_date 2018-08-03 _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 233.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B0A _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 5Q22 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 B0A N1 N1 N 0 1 N N N -5.581 21.417 22.834 1.525 0.665 -0.013 N1 B0A 1 B0A C4 C1 C 0 1 Y N N -5.262 20.441 25.948 -3.214 -0.243 -0.089 C4 B0A 2 B0A C5 C2 C 0 1 Y N N -4.831 19.145 26.209 -4.208 -1.178 -0.340 C5 B0A 3 B0A C6 C3 C 0 1 Y N N -5.698 18.236 26.798 -5.535 -0.836 -0.167 C6 B0A 4 B0A C7 C4 C 0 1 N N N -4.711 22.535 24.819 -0.938 0.434 0.024 C7 B0A 5 B0A C8 C5 C 0 1 N N N -5.709 22.440 23.685 0.445 -0.117 -0.212 C8 B0A 6 B0A C10 C6 C 0 1 N N N -5.612 20.821 20.453 3.826 1.282 -0.565 C10 B0A 7 B0A C13 C7 C 0 1 N N N -7.664 19.128 20.871 4.756 -1.160 0.759 C13 B0A 8 B0A C1 C8 C 0 1 Y N N -6.983 18.604 27.123 -5.873 0.436 0.257 C1 B0A 9 B0A C2 C9 C 0 1 Y N N -7.410 19.888 26.870 -4.884 1.370 0.507 C2 B0A 10 B0A C3 C10 C 0 1 Y N N -6.560 20.815 26.284 -3.556 1.033 0.336 C3 B0A 11 B0A O1 O1 O 0 1 N N N -4.333 21.266 25.359 -1.907 -0.579 -0.253 O1 B0A 12 B0A O2 O2 O 0 1 N N N -6.578 23.317 23.581 0.586 -1.263 -0.581 O2 B0A 13 B0A C9 C11 C 0 1 N N N -6.442 21.207 21.666 2.869 0.132 -0.248 C9 B0A 14 B0A C11 C12 C 0 1 N N N -6.495 20.640 19.218 5.230 0.725 -0.811 C11 B0A 15 B0A C12 C13 C 0 1 N N N -7.698 19.752 19.489 5.713 -0.009 0.442 C12 B0A 16 B0A C14 C14 C 0 1 N N N -7.514 20.172 21.977 3.352 -0.603 1.005 C14 B0A 17 B0A H1 H1 H 0 1 N N N -4.853 20.754 23.005 1.412 1.582 0.283 H1 B0A 18 B0A H2 H2 H 0 1 N N N -3.825 18.847 25.954 -3.945 -2.171 -0.671 H2 B0A 19 B0A H3 H3 H 0 1 N N N -5.361 17.231 27.003 -6.310 -1.563 -0.362 H3 B0A 20 B0A H4 H4 H 0 1 N N N -3.806 23.037 24.445 -1.030 0.751 1.063 H4 B0A 21 B0A H5 H5 H 0 1 N N N -5.157 23.137 25.625 -1.106 1.287 -0.633 H5 B0A 22 B0A H6 H6 H 0 1 N N N -5.088 19.877 20.662 3.482 1.806 -1.457 H6 B0A 23 B0A H7 H7 H 0 1 N N N -4.875 21.613 20.255 3.852 1.975 0.275 H7 B0A 24 B0A H8 H8 H 0 1 N N N -8.601 18.575 21.032 4.730 -1.854 -0.082 H8 B0A 25 B0A H9 H9 H 0 1 N N N -6.814 18.432 20.924 5.100 -1.684 1.651 H9 B0A 26 B0A H10 H10 H 0 1 N N N -7.654 17.889 27.575 -6.911 0.702 0.392 H10 B0A 27 B0A H11 H11 H 0 1 N N N -8.418 20.177 27.130 -5.151 2.363 0.838 H11 B0A 28 B0A H12 H12 H 0 1 N N N -6.903 21.820 26.090 -2.783 1.762 0.532 H12 B0A 29 B0A H13 H13 H 0 1 N N N -6.950 22.155 21.435 2.843 -0.562 -1.088 H13 B0A 30 B0A H14 H14 H 0 1 N N N -5.893 20.185 18.418 5.203 0.032 -1.651 H14 B0A 31 B0A H15 H15 H 0 1 N N N -6.852 21.628 18.891 5.911 1.545 -1.037 H15 B0A 32 B0A H16 H16 H 0 1 N N N -8.611 20.359 19.399 5.739 0.684 1.282 H16 B0A 33 B0A H17 H17 H 0 1 N N N -7.717 18.947 18.740 6.713 -0.407 0.267 H17 B0A 34 B0A H18 H18 H 0 1 N N N -8.476 20.689 22.105 2.670 -1.423 1.231 H18 B0A 35 B0A H19 H19 H 0 1 N N N -7.246 19.658 22.912 3.378 0.090 1.845 H19 B0A 36 # 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 B0A C11 C12 SING N N 1 B0A C11 C10 SING N N 2 B0A C12 C13 SING N N 3 B0A C10 C9 SING N N 4 B0A C13 C14 SING N N 5 B0A C9 C14 SING N N 6 B0A C9 N1 SING N N 7 B0A N1 C8 SING N N 8 B0A O2 C8 DOUB N N 9 B0A C8 C7 SING N N 10 B0A C7 O1 SING N N 11 B0A O1 C4 SING N N 12 B0A C4 C5 DOUB Y N 13 B0A C4 C3 SING Y N 14 B0A C5 C6 SING Y N 15 B0A C3 C2 DOUB Y N 16 B0A C6 C1 DOUB Y N 17 B0A C2 C1 SING Y N 18 B0A N1 H1 SING N N 19 B0A C5 H2 SING N N 20 B0A C6 H3 SING N N 21 B0A C7 H4 SING N N 22 B0A C7 H5 SING N N 23 B0A C10 H6 SING N N 24 B0A C10 H7 SING N N 25 B0A C13 H8 SING N N 26 B0A C13 H9 SING N N 27 B0A C1 H10 SING N N 28 B0A C2 H11 SING N N 29 B0A C3 H12 SING N N 30 B0A C9 H13 SING N N 31 B0A C11 H14 SING N N 32 B0A C11 H15 SING N N 33 B0A C12 H16 SING N N 34 B0A C12 H17 SING N N 35 B0A C14 H18 SING N N 36 B0A C14 H19 SING N N 37 # 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 B0A InChI InChI 1.03 "InChI=1S/C14H19NO2/c16-14(15-12-7-3-1-4-8-12)11-17-13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,15,16)" B0A InChIKey InChI 1.03 CQWWLWGATIFQLU-UHFFFAOYSA-N B0A SMILES_CANONICAL CACTVS 3.385 "O=C(COc1ccccc1)NC2CCCCC2" B0A SMILES CACTVS 3.385 "O=C(COc1ccccc1)NC2CCCCC2" B0A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)OCC(=O)NC2CCCCC2" B0A SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)OCC(=O)NC2CCCCC2" # 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 B0A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-cyclohexyl-2-phenoxy-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 B0A "Create component" 2017-07-28 RCSB B0A "Initial release" 2018-08-08 RCSB #