data_H2D # _chem_comp.id H2D _chem_comp.name "(2R)-N-(1,2-oxazol-3-yl)-2-phenylbutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2019-03-22 _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 230.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H2D _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 5QGH _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 H2D N1 N1 N 0 1 Y N N 43.215 -40.817 75.809 -4.014 0.641 0.176 N1 H2D 1 H2D C4 C1 C 0 1 N N N 40.544 -43.042 74.949 -0.428 0.229 0.291 C4 H2D 2 H2D C5 C2 C 0 1 N N R 39.957 -44.352 75.476 0.856 1.011 0.394 C5 H2D 3 H2D C6 C3 C 0 1 Y N N 39.125 -44.163 76.744 2.026 0.082 0.201 C6 H2D 4 H2D C7 C4 C 0 1 N N N 39.098 -44.944 74.348 0.881 2.095 -0.685 C7 H2D 5 H2D C8 C5 C 0 1 N N N 38.859 -46.417 74.460 2.115 2.978 -0.492 C8 H2D 6 H2D C10 C6 C 0 1 Y N N 38.724 -44.625 79.076 3.231 -1.482 -1.154 C10 H2D 7 H2D C13 C7 C 0 1 Y N N 37.983 -43.367 76.746 2.967 -0.063 1.204 C13 H2D 8 H2D O1 O1 O 0 1 Y N N 43.540 -39.629 75.126 -4.836 -0.220 -0.035 O1 H2D 9 H2D C1 C8 C 0 1 Y N N 42.892 -39.586 73.943 -4.262 -1.415 -0.235 C1 H2D 10 H2D C2 C9 C 0 1 Y N N 42.170 -40.720 73.851 -2.927 -1.227 -0.126 C2 H2D 11 H2D C3 C10 C 0 1 Y N N 42.377 -41.446 75.028 -2.799 0.161 0.149 C3 H2D 12 H2D N2 N2 N 0 1 N N N 41.796 -42.687 75.342 -1.613 0.868 0.350 N2 H2D 13 H2D O2 O2 O 0 1 N N N 39.907 -42.363 74.147 -0.396 -0.975 0.154 O2 H2D 14 H2D C9 C11 C 0 1 Y N N 39.473 -44.800 77.925 2.157 -0.629 -0.977 C9 H2D 15 H2D C11 C12 C 0 1 Y N N 37.602 -43.829 79.060 4.174 -1.623 -0.153 C11 H2D 16 H2D C12 C13 C 0 1 Y N N 37.231 -43.199 77.901 4.040 -0.915 1.027 C12 H2D 17 H2D H1 H1 H 0 1 N N N 40.781 -45.047 75.693 0.919 1.476 1.378 H1 H2D 18 H2D H2 H2 H 0 1 N N N 39.605 -44.750 73.391 0.920 1.627 -1.669 H2 H2D 19 H2D H3 H3 H 0 1 N N N 38.122 -44.436 74.356 -0.018 2.705 -0.608 H3 H2D 20 H2D H4 H4 H 0 1 N N N 38.239 -46.754 73.616 2.180 3.696 -1.310 H4 H2D 21 H2D H5 H5 H 0 1 N N N 39.823 -46.947 74.441 2.035 3.512 0.455 H5 H2D 22 H2D H6 H6 H 0 1 N N N 38.340 -46.633 75.405 3.010 2.356 -0.483 H6 H2D 23 H2D H7 H7 H 0 1 N N N 39.022 -45.116 79.991 3.333 -2.038 -2.074 H7 H2D 24 H2D H8 H8 H 0 1 N N N 37.677 -42.873 75.836 2.862 0.490 2.126 H8 H2D 25 H2D H9 H9 H 0 1 N N N 42.942 -38.794 73.210 -4.767 -2.347 -0.442 H9 H2D 26 H2D H10 H10 H 0 1 N N N 41.546 -41.014 73.020 -2.141 -1.961 -0.226 H10 H2D 27 H2D H11 H11 H 0 1 N N N 42.329 -43.340 75.880 -1.642 1.821 0.533 H11 H2D 28 H2D H12 H12 H 0 1 N N N 40.341 -45.442 77.947 1.420 -0.520 -1.759 H12 H2D 29 H2D H13 H13 H 0 1 N N N 37.016 -43.701 79.958 5.013 -2.289 -0.291 H13 H2D 30 H2D H14 H14 H 0 1 N N N 36.353 -42.571 77.886 4.775 -1.028 1.810 H14 H2D 31 # # 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 H2D C2 C1 DOUB Y N 1 H2D C2 C3 SING Y N 2 H2D C1 O1 SING Y N 3 H2D O2 C4 DOUB N N 4 H2D C7 C8 SING N N 5 H2D C7 C5 SING N N 6 H2D C4 N2 SING N N 7 H2D C4 C5 SING N N 8 H2D C3 N2 SING N N 9 H2D C3 N1 DOUB Y N 10 H2D O1 N1 SING Y N 11 H2D C5 C6 SING N N 12 H2D C6 C13 DOUB Y N 13 H2D C6 C9 SING Y N 14 H2D C13 C12 SING Y N 15 H2D C12 C11 DOUB Y N 16 H2D C9 C10 DOUB Y N 17 H2D C11 C10 SING Y N 18 H2D C5 H1 SING N N 19 H2D C7 H2 SING N N 20 H2D C7 H3 SING N N 21 H2D C8 H4 SING N N 22 H2D C8 H5 SING N N 23 H2D C8 H6 SING N N 24 H2D C10 H7 SING N N 25 H2D C13 H8 SING N N 26 H2D C1 H9 SING N N 27 H2D C2 H10 SING N N 28 H2D N2 H11 SING N N 29 H2D C9 H12 SING N N 30 H2D C11 H13 SING N N 31 H2D C12 H14 SING N N 32 # # 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 H2D SMILES ACDLabs 12.01 "n1occc1NC(C(c2ccccc2)CC)=O" H2D InChI InChI 1.03 "InChI=1S/C13H14N2O2/c1-2-11(10-6-4-3-5-7-10)13(16)14-12-8-9-17-15-12/h3-9,11H,2H2,1H3,(H,14,15,16)/t11-/m1/s1" H2D InChIKey InChI 1.03 SZRQFFYFLMVKTJ-LLVKDONJSA-N H2D SMILES_CANONICAL CACTVS 3.385 "CC[C@@H](C(=O)Nc1ccon1)c2ccccc2" H2D SMILES CACTVS 3.385 "CC[CH](C(=O)Nc1ccon1)c2ccccc2" H2D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@H](c1ccccc1)C(=O)Nc2ccon2" H2D SMILES "OpenEye OEToolkits" 2.0.6 "CCC(c1ccccc1)C(=O)Nc2ccon2" # # 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 H2D "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-N-(1,2-oxazol-3-yl)-2-phenylbutanamide" H2D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-~{N}-(1,2-oxazol-3-yl)-2-phenyl-butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H2D "Create component" 2018-06-11 RCSB H2D "Initial release" 2019-03-27 RCSB ##