data_RAY # _chem_comp.id RAY _chem_comp.name "N-(3-fluorophenyl)-2-(2-methoxyethoxy)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 F N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-10 _chem_comp.pdbx_modified_date 2020-05-29 _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 227.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RAY _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 5RC3 _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 RAY C4 C1 C 0 1 N N N 30.288 10.107 68.436 -0.235 0.512 -0.342 C4 RAY 1 RAY C5 C2 C 0 1 Y N N 31.337 9.341 66.351 2.136 0.329 -0.262 C5 RAY 2 RAY C6 C3 C 0 1 Y N N 30.191 9.192 65.581 2.187 -0.900 -0.905 C6 RAY 3 RAY C7 C4 C 0 1 Y N N 30.277 8.607 64.331 3.335 -1.666 -0.840 C7 RAY 4 RAY C8 C5 C 0 1 Y N N 31.493 8.166 63.843 4.433 -1.211 -0.135 C8 RAY 5 RAY C9 C6 C 0 1 Y N N 32.594 8.354 64.615 4.386 0.015 0.508 C9 RAY 6 RAY C10 C7 C 0 1 Y N N 32.564 8.914 65.857 3.241 0.789 0.441 C10 RAY 7 RAY F F1 F 0 1 N N N 33.796 7.936 64.149 5.461 0.458 1.196 F RAY 8 RAY N N1 N 0 1 N N N 31.339 9.948 67.633 0.974 1.107 -0.327 N RAY 9 RAY O2 O1 O 0 1 N N N 29.146 9.787 68.131 -0.315 -0.698 -0.378 O2 RAY 10 RAY C3 C8 C 0 1 N N N 30.562 10.701 69.796 -1.488 1.349 -0.307 C3 RAY 11 RAY O1 O2 O 0 1 N N N 31.929 10.968 70.043 -2.633 0.495 -0.331 O1 RAY 12 RAY C2 C9 C 0 1 N N N 32.226 11.109 71.435 -3.879 1.192 -0.301 C2 RAY 13 RAY C1 C10 C 0 1 N N N 33.570 11.690 71.598 -5.029 0.184 -0.330 C1 RAY 14 RAY O O3 O 0 1 N N N 34.479 10.716 71.115 -5.006 -0.600 0.865 O RAY 15 RAY C C11 C 0 1 N N N 35.835 11.129 71.210 -6.045 -1.578 0.938 C RAY 16 RAY H1 H1 H 0 1 N N N 29.237 9.531 65.957 1.329 -1.258 -1.456 H1 RAY 17 RAY H2 H2 H 0 1 N N N 29.386 8.494 63.731 3.374 -2.623 -1.340 H2 RAY 18 RAY H3 H3 H 0 1 N N N 31.565 7.687 62.878 5.329 -1.812 -0.086 H3 RAY 19 RAY H4 H4 H 0 1 N N N 33.467 9.023 66.440 3.204 1.745 0.942 H4 RAY 20 RAY H5 H5 H 0 1 N N N 32.217 10.291 67.967 1.039 2.074 -0.362 H5 RAY 21 RAY H6 H6 H 0 1 N N N 30.005 11.646 69.879 -1.499 1.947 0.604 H6 RAY 22 RAY H7 H7 H 0 1 N N N 30.204 9.995 70.560 -1.508 2.008 -1.175 H7 RAY 23 RAY H8 H8 H 0 1 N N N 31.482 11.771 71.903 -3.941 1.787 0.610 H8 RAY 24 RAY H9 H9 H 0 1 N N N 32.193 10.121 71.918 -3.950 1.849 -1.169 H9 RAY 25 RAY H10 H10 H 0 1 N N N 33.768 11.904 72.659 -5.978 0.716 -0.397 H10 RAY 26 RAY H11 H11 H 0 1 N N N 33.658 12.618 71.014 -4.918 -0.470 -1.195 H11 RAY 27 RAY H12 H12 H 0 1 N N N 36.489 10.334 70.821 -5.958 -2.131 1.874 H12 RAY 28 RAY H13 H13 H 0 1 N N N 35.981 12.045 70.620 -7.015 -1.082 0.898 H13 RAY 29 RAY H14 H14 H 0 1 N N N 36.085 11.327 72.263 -5.954 -2.268 0.099 H14 RAY 30 # # 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 RAY C8 C7 DOUB Y N 1 RAY C8 C9 SING Y N 2 RAY F C9 SING N N 3 RAY C7 C6 SING Y N 4 RAY C9 C10 DOUB Y N 5 RAY C6 C5 DOUB Y N 6 RAY C10 C5 SING Y N 7 RAY C5 N SING N N 8 RAY N C4 SING N N 9 RAY O2 C4 DOUB N N 10 RAY C4 C3 SING N N 11 RAY C3 O1 SING N N 12 RAY O1 C2 SING N N 13 RAY O C SING N N 14 RAY O C1 SING N N 15 RAY C2 C1 SING N N 16 RAY C6 H1 SING N N 17 RAY C7 H2 SING N N 18 RAY C8 H3 SING N N 19 RAY C10 H4 SING N N 20 RAY N H5 SING N N 21 RAY C3 H6 SING N N 22 RAY C3 H7 SING N N 23 RAY C2 H8 SING N N 24 RAY C2 H9 SING N N 25 RAY C1 H10 SING N N 26 RAY C1 H11 SING N N 27 RAY C H12 SING N N 28 RAY C H13 SING N N 29 RAY C H14 SING N N 30 # # 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 RAY SMILES ACDLabs 12.01 "C(COCCOC)(Nc1cccc(c1)F)=O" RAY InChI InChI 1.03 "InChI=1S/C11H14FNO3/c1-15-5-6-16-8-11(14)13-10-4-2-3-9(12)7-10/h2-4,7H,5-6,8H2,1H3,(H,13,14)" RAY InChIKey InChI 1.03 DGGIZNHJWLTAAM-UHFFFAOYSA-N RAY SMILES_CANONICAL CACTVS 3.385 "COCCOCC(=O)Nc1cccc(F)c1" RAY SMILES CACTVS 3.385 "COCCOCC(=O)Nc1cccc(F)c1" RAY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COCCOCC(=O)Nc1cccc(c1)F" RAY SMILES "OpenEye OEToolkits" 2.0.6 "COCCOCC(=O)Nc1cccc(c1)F" # # 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 RAY "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-fluorophenyl)-2-(2-methoxyethoxy)acetamide" RAY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3-fluorophenyl)-2-(2-methoxyethoxy)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 RAY "Create component" 2020-02-10 RCSB RAY "Modify model coordinates code" 2020-03-19 RCSB RAY "Initial release" 2020-06-03 RCSB ##