data_UQM # _chem_comp.id UQM _chem_comp.name "N-[4-(2-amino-2-oxoethyl)phenyl]acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 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 2020-05-27 _chem_comp.pdbx_modified_date 2020-06-05 _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 192.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UQM _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 5RHK _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 UQM N1 N1 N 0 1 N N N -8.578 -9.486 -34.406 4.946 -0.323 -0.232 N1 UQM 1 UQM C4 C1 C 0 1 Y N N -8.350 -7.648 -38.510 0.507 -1.054 0.183 C4 UQM 2 UQM C5 C2 C 0 1 Y N N -9.091 -8.492 -37.700 1.326 -0.023 0.605 C5 UQM 3 UQM C6 C3 C 0 1 N N N -8.399 -9.575 -36.896 2.769 -0.298 0.942 C6 UQM 4 UQM C7 C4 C 0 1 N N N -7.948 -9.051 -35.537 3.614 -0.127 -0.294 C7 UQM 5 UQM C8 C5 C 0 1 Y N N -10.498 -8.384 -37.696 0.823 1.261 0.719 C8 UQM 6 UQM N N2 N 0 1 N N N -10.950 -5.679 -40.307 -2.659 0.742 -0.342 N UQM 7 UQM C C6 C 0 1 N N N -12.953 -4.991 -39.162 -5.019 0.034 -0.556 C UQM 8 UQM O O1 O 0 1 N N N -12.430 -4.196 -41.260 -3.303 -1.220 0.469 O UQM 9 UQM C1 C7 C 0 1 N N N -12.102 -4.918 -40.309 -3.599 -0.194 -0.106 C1 UQM 10 UQM C2 C8 C 0 1 Y N N -10.410 -6.594 -39.348 -1.321 0.485 -0.023 C2 UQM 11 UQM C3 C9 C 0 1 Y N N -8.985 -6.701 -39.332 -0.814 -0.803 -0.132 C3 UQM 12 UQM C9 C10 C 0 1 Y N N -11.162 -7.443 -38.512 -0.498 1.516 0.411 C9 UQM 13 UQM O1 O2 O 0 1 N N N -7.046 -8.284 -35.407 3.096 0.188 -1.345 O1 UQM 14 UQM H9 H1 H 0 1 N N N -8.278 -9.160 -33.510 5.360 -0.575 0.608 H9 UQM 15 UQM H8 H2 H 0 1 N N N -9.340 -10.130 -34.474 5.490 -0.217 -1.028 H8 UQM 16 UQM H5 H3 H 0 1 N N N -7.272 -7.718 -38.510 0.902 -2.055 0.094 H5 UQM 17 UQM H7 H4 H 0 1 N N N -9.098 -10.411 -36.744 3.102 0.400 1.709 H7 UQM 18 UQM H6 H5 H 0 1 N N N -7.519 -9.929 -37.454 2.867 -1.319 1.311 H6 UQM 19 UQM H10 H6 H 0 1 N N N -11.078 -9.033 -37.057 1.466 2.064 1.049 H10 UQM 20 UQM H3 H7 H 0 1 N N N -10.389 -5.571 -41.128 -2.909 1.594 -0.732 H3 UQM 21 UQM H2 H8 H 0 1 N N N -13.831 -4.347 -39.315 -5.630 -0.825 -0.280 H2 UQM 22 UQM H H9 H 0 1 N N N -13.282 -6.030 -39.015 -5.413 0.930 -0.076 H UQM 23 UQM H1 H10 H 0 1 N N N -12.400 -4.652 -38.273 -5.041 0.162 -1.638 H1 UQM 24 UQM H4 H11 H 0 1 N N N -8.392 -6.049 -39.956 -1.451 -1.608 -0.470 H4 UQM 25 UQM H11 H12 H 0 1 N N N -12.240 -7.374 -38.496 -0.889 2.520 0.497 H11 UQM 26 # # 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 UQM C C1 SING N N 1 UQM O C1 DOUB N N 2 UQM C1 N SING N N 3 UQM N C2 SING N N 4 UQM C2 C3 SING Y N 5 UQM C3 C4 DOUB Y N 6 UQM C4 C5 SING Y N 7 UQM C5 C6 SING N N 8 UQM C6 C7 SING N N 9 UQM C7 O1 DOUB N N 10 UQM N1 C7 SING N N 11 UQM C8 C5 DOUB Y N 12 UQM C9 C8 SING Y N 13 UQM C2 C9 DOUB Y N 14 UQM N1 H9 SING N N 15 UQM N1 H8 SING N N 16 UQM C4 H5 SING N N 17 UQM C6 H7 SING N N 18 UQM C6 H6 SING N N 19 UQM C8 H10 SING N N 20 UQM N H3 SING N N 21 UQM C H2 SING N N 22 UQM C H SING N N 23 UQM C H1 SING N N 24 UQM C3 H4 SING N N 25 UQM C9 H11 SING N N 26 # # 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 UQM SMILES ACDLabs 12.01 "NC(Cc1ccc(NC(C)=O)cc1)=O" UQM InChI InChI 1.03 "InChI=1S/C10H12N2O2/c1-7(13)12-9-4-2-8(3-5-9)6-10(11)14/h2-5H,6H2,1H3,(H2,11,14)(H,12,13)" UQM InChIKey InChI 1.03 LYRQZGCDFPVILB-UHFFFAOYSA-N UQM SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc(CC(N)=O)cc1" UQM SMILES CACTVS 3.385 "CC(=O)Nc1ccc(CC(N)=O)cc1" UQM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1)CC(=O)N" UQM SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1)CC(=O)N" # # 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 UQM "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(2-amino-2-oxoethyl)phenyl]acetamide" UQM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(4-acetamidophenyl)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 UQM "Create component" 2020-05-27 RCSB UQM "Initial release" 2020-06-10 RCSB ##