data_8U4 # _chem_comp.id 8U4 _chem_comp.name "N-[(3-chlorophenyl)methyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-03 _chem_comp.pdbx_modified_date 2017-03-10 _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 183.635 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8U4 _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 5POT _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 8U4 N1 N1 N 0 1 N N N -7.940 10.861 0.200 -2.187 0.073 0.288 N1 8U4 1 8U4 C4 C1 C 0 1 Y N N -8.587 13.038 -0.574 0.032 -0.612 -0.416 C4 8U4 2 8U4 C5 C2 C 0 1 Y N N -7.528 13.715 0.014 0.387 -1.886 -0.015 C5 8U4 3 8U4 C6 C3 C 0 1 Y N N -7.081 14.912 -0.518 1.681 -2.146 0.397 C6 8U4 4 8U4 C7 C4 C 0 1 Y N N -7.686 15.428 -1.641 2.620 -1.132 0.410 C7 8U4 5 8U4 C8 C5 C 0 1 Y N N -8.732 14.752 -2.222 2.265 0.144 0.010 C8 8U4 6 8U4 C1 C6 C 0 1 N N N -6.848 8.920 1.208 -4.320 0.797 1.310 C1 8U4 7 8U4 C2 C7 C 0 1 N N N -8.025 9.833 1.040 -3.489 0.377 0.124 C2 8U4 8 8U4 C3 C8 C 0 1 N N N -9.086 11.732 -0.006 -1.378 -0.329 -0.865 C3 8U4 9 8U4 C9 C9 C 0 1 Y N N -9.194 13.562 -1.700 0.969 0.405 -0.399 C9 8U4 10 8U4 CL1 CL1 CL 0 0 N N N -9.512 15.365 -3.650 3.442 1.420 0.032 CL1 8U4 11 8U4 O1 O1 O 0 1 N N N -9.063 9.654 1.675 -3.993 0.313 -0.977 O1 8U4 12 8U4 H1 H1 H 0 1 N N N -7.086 11.035 -0.291 -1.784 0.124 1.169 H1 8U4 13 8U4 H2 H2 H 0 1 N N N -7.050 13.306 0.892 -0.346 -2.679 -0.025 H2 8U4 14 8U4 H3 H3 H 0 1 N N N -6.261 15.439 -0.054 1.958 -3.142 0.710 H3 8U4 15 8U4 H4 H4 H 0 1 N N N -7.340 16.360 -2.064 3.630 -1.336 0.734 H4 8U4 16 8U4 H5 H5 H 0 1 N N N -7.091 8.140 1.944 -4.269 1.880 1.424 H5 8U4 17 8U4 H6 H6 H 0 1 N N N -6.607 8.451 0.243 -5.356 0.496 1.153 H6 8U4 18 8U4 H7 H7 H 0 1 N N N -5.982 9.500 1.560 -3.935 0.318 2.210 H7 8U4 19 8U4 H8 H8 H 0 1 N N N -9.594 11.912 0.953 -1.804 -1.227 -1.313 H8 8U4 20 8U4 H9 H9 H 0 1 N N N -9.789 11.263 -0.711 -1.370 0.475 -1.602 H9 8U4 21 8U4 H10 H10 H 0 1 N N N -10.020 13.046 -2.166 0.692 1.400 -0.712 H10 8U4 22 # 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 8U4 CL1 C8 SING N N 1 8U4 C8 C9 DOUB Y N 2 8U4 C8 C7 SING Y N 3 8U4 C9 C4 SING Y N 4 8U4 C7 C6 DOUB Y N 5 8U4 C4 C3 SING N N 6 8U4 C4 C5 DOUB Y N 7 8U4 C6 C5 SING Y N 8 8U4 C3 N1 SING N N 9 8U4 N1 C2 SING N N 10 8U4 C2 C1 SING N N 11 8U4 C2 O1 DOUB N N 12 8U4 N1 H1 SING N N 13 8U4 C5 H2 SING N N 14 8U4 C6 H3 SING N N 15 8U4 C7 H4 SING N N 16 8U4 C1 H5 SING N N 17 8U4 C1 H6 SING N N 18 8U4 C1 H7 SING N N 19 8U4 C3 H8 SING N N 20 8U4 C3 H9 SING N N 21 8U4 C9 H10 SING N N 22 # 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 8U4 SMILES ACDLabs 12.01 "N(C(C)=O)Cc1cccc(c1)Cl" 8U4 InChI InChI 1.03 "InChI=1S/C9H10ClNO/c1-7(12)11-6-8-3-2-4-9(10)5-8/h2-5H,6H2,1H3,(H,11,12)" 8U4 InChIKey InChI 1.03 LYHALKPDXBYGLK-UHFFFAOYSA-N 8U4 SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCc1cccc(Cl)c1" 8U4 SMILES CACTVS 3.385 "CC(=O)NCc1cccc(Cl)c1" 8U4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NCc1cccc(c1)Cl" 8U4 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NCc1cccc(c1)Cl" # 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 8U4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3-chlorophenyl)methyl]acetamide" 8U4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(3-chlorophenyl)methyl]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 8U4 "Create component" 2017-03-03 RCSB 8U4 "Initial release" 2017-03-15 RCSB #