data_H0G # _chem_comp.id H0G _chem_comp.name "2-(3-methylphenyl)-N-(1,2-oxazol-3-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 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 2018-06-08 _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 216.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H0G _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 5QH7 _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 H0G N1 N1 N 0 1 N N N 41.069 -42.137 74.396 -1.836 -0.831 -0.793 N1 H0G 1 H0G C4 C1 C 0 1 Y N N 36.035 -43.808 75.343 3.512 -0.910 1.411 C4 H0G 2 H0G C5 C2 C 0 1 Y N N 37.123 -43.817 74.492 2.351 -1.372 0.820 C5 H0G 3 H0G C6 C3 C 0 1 Y N N 38.397 -44.045 74.993 1.861 -0.755 -0.316 C6 H0G 4 H0G C7 C4 C 0 1 N N N 39.608 -44.050 74.095 0.595 -1.258 -0.961 C7 H0G 5 H0G C8 C5 C 0 1 N N N 39.998 -42.635 73.729 -0.590 -0.542 -0.366 C8 H0G 6 H0G C10 C6 C 0 1 Y N N 41.420 -40.083 73.036 -2.907 0.834 0.763 C10 H0G 7 H0G C1 C7 C 0 1 N N N 37.706 -44.470 78.694 4.427 1.959 -0.866 C1 H0G 8 H0G C2 C8 C 0 1 Y N N 37.485 -44.245 77.220 3.696 0.782 -0.273 C2 H0G 9 H0G C3 C9 C 0 1 Y N N 36.223 -44.011 76.696 4.183 0.168 0.867 C3 H0G 10 H0G C9 C10 C 0 1 Y N N 41.587 -40.858 74.185 -2.933 -0.165 -0.246 C9 H0G 11 H0G C11 C11 C 0 1 Y N N 42.066 -38.928 73.239 -4.209 1.155 0.937 C11 H0G 12 H0G O1 O1 O 0 1 Y N N 42.623 -38.983 74.463 -4.910 0.391 0.087 O1 H0G 13 H0G N2 N2 N 0 1 Y N N 42.319 -40.230 75.060 -4.190 -0.334 -0.561 N2 H0G 14 H0G O2 O2 O 0 1 N N N 39.390 -41.999 72.872 -0.424 0.294 0.496 O2 H0G 15 H0G C12 C12 C 0 1 Y N N 38.549 -44.253 76.356 2.532 0.324 -0.860 C12 H0G 16 H0G H1 H1 H 0 1 N N N 41.513 -42.719 75.077 -1.969 -1.500 -1.482 H1 H0G 17 H0G H2 H2 H 0 1 N N N 35.042 -43.643 74.952 3.892 -1.390 2.301 H2 H0G 18 H0G H3 H3 H 0 1 N N N 36.982 -43.646 73.435 1.826 -2.215 1.245 H3 H0G 19 H0G H4 H4 H 0 1 N N N 39.377 -44.611 73.178 0.633 -1.069 -2.033 H4 H0G 20 H0G H5 H5 H 0 1 N N N 40.446 -44.533 74.619 0.498 -2.329 -0.784 H5 H0G 21 H0G H6 H6 H 0 1 N N N 40.872 -40.363 72.149 -2.048 1.240 1.276 H6 H0G 22 H0G H7 H7 H 0 1 N N N 37.886 -43.505 79.190 5.160 1.603 -1.591 H7 H0G 23 H0G H8 H8 H 0 1 N N N 36.815 -44.946 79.130 3.715 2.617 -1.362 H8 H0G 24 H0G H9 H9 H 0 1 N N N 38.578 -45.124 78.838 4.938 2.507 -0.074 H9 H0G 25 H0G H10 H10 H 0 1 N N N 35.371 -43.987 77.359 5.088 0.532 1.331 H10 H0G 26 H0G H11 H11 H 0 1 N N N 42.129 -38.102 72.546 -4.608 1.884 1.627 H11 H0G 27 H0G H12 H12 H 0 1 N N N 39.539 -44.427 76.750 2.149 0.807 -1.747 H12 H0G 28 # # 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 H0G O2 C8 DOUB N N 1 H0G C10 C11 DOUB Y N 2 H0G C10 C9 SING Y N 3 H0G C11 O1 SING Y N 4 H0G C8 C7 SING N N 5 H0G C8 N1 SING N N 6 H0G C7 C6 SING N N 7 H0G C9 N1 SING N N 8 H0G C9 N2 DOUB Y N 9 H0G O1 N2 SING Y N 10 H0G C5 C6 DOUB Y N 11 H0G C5 C4 SING Y N 12 H0G C6 C12 SING Y N 13 H0G C4 C3 DOUB Y N 14 H0G C12 C2 DOUB Y N 15 H0G C3 C2 SING Y N 16 H0G C2 C1 SING N N 17 H0G N1 H1 SING N N 18 H0G C4 H2 SING N N 19 H0G C5 H3 SING N N 20 H0G C7 H4 SING N N 21 H0G C7 H5 SING N N 22 H0G C10 H6 SING N N 23 H0G C1 H7 SING N N 24 H0G C1 H8 SING N N 25 H0G C1 H9 SING N N 26 H0G C3 H10 SING N N 27 H0G C11 H11 SING N N 28 H0G C12 H12 SING N N 29 # # 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 H0G SMILES ACDLabs 12.01 "N(C(Cc1cccc(C)c1)=O)c2ccon2" H0G InChI InChI 1.03 "InChI=1S/C12H12N2O2/c1-9-3-2-4-10(7-9)8-12(15)13-11-5-6-16-14-11/h2-7H,8H2,1H3,(H,13,14,15)" H0G InChIKey InChI 1.03 AFEIJLUSZUKBHP-UHFFFAOYSA-N H0G SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(CC(=O)Nc2ccon2)c1" H0G SMILES CACTVS 3.385 "Cc1cccc(CC(=O)Nc2ccon2)c1" H0G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)CC(=O)Nc2ccon2" H0G SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)CC(=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 H0G "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3-methylphenyl)-N-(1,2-oxazol-3-yl)acetamide" H0G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(3-methylphenyl)-~{N}-(1,2-oxazol-3-yl)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 H0G "Create component" 2018-06-08 RCSB H0G "Initial release" 2019-03-27 RCSB ##