data_78B # _chem_comp.id 78B _chem_comp.name "ethyl 4-(aminomethyl)benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-10 _chem_comp.pdbx_modified_date 2016-02-12 _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 179.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 78B _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4Y3F _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 78B O1 O1 O 0 1 N N N 22.278 -1.513 60.495 2.049 -1.745 -0.125 O1 78B 1 78B C1 C2 C 0 1 N N N 22.320 -0.333 60.713 1.642 -0.605 -0.023 C2 78B 2 78B O2 O O 0 1 N N N 21.281 0.371 61.158 2.512 0.423 -0.016 O 78B 3 78B C C C 0 1 N N N ? ? ? 4.749 1.381 -0.110 C 78B 4 78B C2 C1 C 0 1 N N N 20.059 -0.386 61.383 3.921 0.094 -0.136 C1 78B 5 78B C3 C3 C 0 1 Y N N 23.528 0.499 60.547 0.192 -0.346 0.089 C3 78B 6 78B C4 C9 C 0 1 Y N N 24.716 -0.084 60.128 -0.280 0.964 0.202 C9 78B 7 78B C5 C8 C 0 1 Y N N 25.869 0.668 60.027 -1.635 1.199 0.306 C8 78B 8 78B C6 C6 C 0 1 Y N N 25.871 2.015 60.335 -2.526 0.140 0.299 C6 78B 9 78B C7 C7 C 0 1 N N N 27.118 2.819 60.231 -4.006 0.405 0.413 C7 78B 10 78B N1 N N 0 1 N N N 27.177 3.584 58.999 -4.577 0.576 -0.929 N 78B 11 78B C8 C5 C 0 1 Y N N 24.683 2.600 60.742 -2.066 -1.160 0.188 C5 78B 12 78B C9 C4 C 0 1 Y N N 23.523 1.856 60.845 -0.714 -1.409 0.078 C4 78B 13 78B H1 H1 H 0 1 N N N 20.253 -1.401 61.759 4.217 -0.545 0.696 H1 78B 14 78B H2 H2 H 0 1 N N N 19.361 0.128 62.060 4.094 -0.430 -1.076 H2 78B 15 78B H4 H4 H 0 1 N N N 24.738 -1.135 59.879 0.415 1.791 0.207 H4 78B 16 78B H5 H5 H 0 1 N N N 26.784 0.196 59.702 -2.001 2.211 0.393 H5 78B 17 78B H6 H6 H 0 1 N N N 27.982 2.139 60.267 -4.488 -0.438 0.909 H6 78B 18 78B H7 H7 H 0 1 N N N 27.163 3.514 61.082 -4.169 1.311 0.996 H7 78B 19 78B H8 H8 H 0 1 N N N 28.029 4.107 58.971 -4.383 -0.226 -1.510 H8 78B 20 78B H9 H9 H 0 1 N N N 27.144 2.961 58.218 -5.569 0.755 -0.879 H9 78B 21 78B H11 H11 H 0 1 N N N 24.663 3.653 60.982 -2.767 -1.981 0.183 H11 78B 22 78B H12 H12 H 0 1 N N N 22.606 2.333 61.159 -0.356 -2.424 -0.014 H12 78B 23 78B HA HA H 0 1 N N N ? ? ? 4.453 2.020 -0.942 HA 78B 24 78B HB HB H 0 1 N N N ? ? ? 4.577 1.905 0.830 HB 78B 25 78B HC HC H 0 1 N N N ? ? ? 5.807 1.134 -0.200 HC 78B 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 78B N1 C7 SING N N 1 78B C5 C4 DOUB Y N 2 78B C5 C6 SING Y N 3 78B C4 C3 SING Y N 4 78B C7 C6 SING N N 5 78B C6 C8 DOUB Y N 6 78B O1 C1 DOUB N N 7 78B C3 C1 SING N N 8 78B C3 C9 DOUB Y N 9 78B C1 O2 SING N N 10 78B C8 C9 SING Y N 11 78B O2 C2 SING N N 12 78B C2 H1 SING N N 13 78B C2 H2 SING N N 14 78B C2 C SING N N 15 78B C4 H4 SING N N 16 78B C5 H5 SING N N 17 78B C7 H6 SING N N 18 78B C7 H7 SING N N 19 78B N1 H8 SING N N 20 78B N1 H9 SING N N 21 78B C8 H11 SING N N 22 78B C9 H12 SING N N 23 78B C HA SING N N 24 78B C HB SING N N 25 78B C HC 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 78B InChI InChI 1.03 "InChI=1S/C10H13NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7,11H2,1H3" 78B InChIKey InChI 1.03 WCTQEHGXBKFLKG-UHFFFAOYSA-N 78B SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)c1ccc(CN)cc1" 78B SMILES CACTVS 3.385 "CCOC(=O)c1ccc(CN)cc1" 78B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)c1ccc(cc1)CN" 78B SMILES "OpenEye OEToolkits" 1.7.6 "CCOC(=O)c1ccc(cc1)CN" # 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 78B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl 4-(aminomethyl)benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 78B "Create component" 2015-02-10 EBI 78B "Create component" 2015-03-05 EBI 78B "Initial release" 2016-02-17 RCSB #