data_D8N # _chem_comp.id D8N _chem_comp.name "~{N}-[4-[(5~{R})-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-09 _chem_comp.pdbx_modified_date 2018-11-09 _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 204.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D8N _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 6FFM _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 D8N C01 C1 C 0 1 N N N -0.102 6.418 -9.659 -3.270 0.470 -1.114 C01 D8N 1 D8N C02 C2 C 0 1 N N R -1.127 5.407 -9.303 -2.499 0.659 0.215 C02 D8N 2 D8N C05 C3 C 0 1 N N N 1.146 5.742 -9.563 -4.612 -0.058 -0.642 C05 D8N 3 D8N C06 C4 C 0 1 Y N N -2.324 6.051 -8.691 -1.049 0.279 0.057 C06 D8N 4 D8N C07 C5 C 0 1 Y N N -2.237 6.663 -7.294 -0.094 1.263 -0.123 C07 D8N 5 D8N C08 C6 C 0 1 Y N N -3.465 7.322 -6.670 1.235 0.918 -0.269 C08 D8N 6 D8N C09 C7 C 0 1 Y N N -4.783 7.366 -7.439 1.613 -0.418 -0.234 C09 D8N 7 D8N C10 C8 C 0 1 Y N N -4.871 6.756 -8.835 0.651 -1.404 -0.053 C10 D8N 8 D8N C11 C9 C 0 1 Y N N -3.643 6.097 -9.461 -0.676 -1.052 0.097 C11 D8N 9 D8N C13 C10 C 0 1 N N N -6.464 7.524 -5.574 3.924 0.041 0.094 C13 D8N 10 D8N C15 C11 C 0 1 N N N -7.692 8.190 -4.959 5.373 -0.278 -0.169 C15 D8N 11 D8N N04 N1 N 0 1 N N N 0.986 4.670 -8.603 -4.492 -0.441 0.570 N04 D8N 12 D8N N12 N2 N 0 1 N N N -5.950 7.994 -6.847 2.959 -0.771 -0.382 N12 D8N 13 D8N O03 O1 O 0 1 N N N -0.460 4.517 -8.337 -3.185 -0.268 1.081 O03 D8N 14 D8N O14 O2 O 0 1 N N N -5.929 6.627 -5.013 3.626 1.028 0.733 O14 D8N 15 D8N H012 H1 H 0 0 N N N -0.136 7.264 -8.957 -3.389 1.422 -1.631 H012 D8N 16 D8N H011 H2 H 0 0 N N N -0.263 6.785 -10.683 -2.770 -0.259 -1.751 H011 D8N 17 D8N H021 H3 H 0 0 N N N -1.423 4.840 -10.198 -2.595 1.681 0.581 H021 D8N 18 D8N H071 H6 H 0 0 N N N -1.306 6.630 -6.747 -0.388 2.302 -0.150 H071 D8N 19 D8N H081 H7 H 0 0 N N N -3.401 7.757 -5.684 1.981 1.686 -0.410 H081 D8N 20 D8N H101 H8 H 0 0 N N N -5.802 6.790 -9.381 0.941 -2.444 -0.025 H101 D8N 21 D8N H111 H9 H 0 0 N N N -3.707 5.664 -10.448 -1.424 -1.818 0.239 H111 D8N 22 D8N H152 H10 H 0 0 N N N -7.931 7.706 -4.001 5.759 -0.906 0.635 H152 D8N 23 D8N H151 H11 H 0 0 N N N -7.484 9.257 -4.789 5.463 -0.807 -1.118 H151 D8N 24 D8N H153 H12 H 0 0 N N N -8.546 8.088 -5.644 5.947 0.648 -0.214 H153 D8N 25 D8N H121 H14 H 0 0 N N N -6.401 8.752 -7.318 3.197 -1.599 -0.826 H121 D8N 26 D8N H1 H15 H 0 1 N N N 2.047 5.984 -10.106 -5.516 -0.102 -1.231 H1 D8N 27 # 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 D8N C01 C05 SING N N 1 D8N C01 C02 SING N N 2 D8N C05 N04 DOUB N N 3 D8N C11 C10 DOUB Y N 4 D8N C11 C06 SING Y N 5 D8N C02 C06 SING N N 6 D8N C02 O03 SING N N 7 D8N C10 C09 SING Y N 8 D8N C06 C07 DOUB Y N 9 D8N N04 O03 SING N N 10 D8N C09 N12 SING N N 11 D8N C09 C08 DOUB Y N 12 D8N C07 C08 SING Y N 13 D8N N12 C13 SING N N 14 D8N C13 O14 DOUB N N 15 D8N C13 C15 SING N N 16 D8N C01 H012 SING N N 17 D8N C01 H011 SING N N 18 D8N C02 H021 SING N N 19 D8N C07 H071 SING N N 20 D8N C08 H081 SING N N 21 D8N C10 H101 SING N N 22 D8N C11 H111 SING N N 23 D8N C15 H152 SING N N 24 D8N C15 H151 SING N N 25 D8N C15 H153 SING N N 26 D8N N12 H121 SING N N 27 D8N C05 H1 SING N N 28 # 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 D8N InChI InChI 1.03 "InChI=1S/C11H12N2O2/c1-8(14)13-10-4-2-9(3-5-10)11-6-7-12-15-11/h2-5,7,11H,6H2,1H3,(H,13,14)/t11-/m1/s1" D8N InChIKey InChI 1.03 NXJZQAOQHFVDJW-LLVKDONJSA-N D8N SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc(cc1)[C@H]2CC=NO2" D8N SMILES CACTVS 3.385 "CC(=O)Nc1ccc(cc1)[CH]2CC=NO2" D8N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc(cc1)[C@H]2CC=NO2" D8N SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc(cc1)C2CC=NO2" # 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 D8N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[(5~{R})-4,5-dihydro-1,2-oxazol-5-yl]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 D8N "Create component" 2018-01-09 EBI D8N "Initial release" 2018-11-14 RCSB #