data_BVK # _chem_comp.id BVK _chem_comp.name "2-[4-(aminomethyl)phenyl]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-16 _chem_comp.pdbx_modified_date 2023-11-03 _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 165.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BVK _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 6EQW _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 BVK N1 N1 N 0 1 N N N N N N 54.512 -33.904 2.182 4.377 0.005 0.417 N1 BVK 1 BVK C2 C1 C 0 1 Y N N N N N 53.884 -33.104 -2.378 0.076 1.195 0.390 C2 BVK 2 BVK C3 C2 C 0 1 Y N N N N N 54.091 -32.645 -1.085 1.390 1.208 -0.038 C3 BVK 3 BVK C4 C3 C 0 1 Y N N N N N 54.736 -33.444 -0.149 2.050 0.018 -0.281 C4 BVK 4 BVK C5 C4 C 0 1 Y N N N N N 55.169 -34.719 -0.515 1.395 -1.186 -0.097 C5 BVK 5 BVK C6 C5 C 0 1 Y N N N N N 54.951 -35.182 -1.812 0.081 -1.199 0.331 C6 BVK 6 BVK CA C6 C 0 1 N N N N N N 54.064 -34.811 -4.059 -2.010 -0.023 1.046 CA BVK 7 BVK C C7 C 0 1 N N N Y N Y 52.552 -35.088 -4.123 -2.928 -0.001 -0.149 C BVK 8 BVK O O1 O 0 1 N N N Y N Y 52.036 -35.828 -3.282 -2.465 0.023 -1.265 O BVK 9 BVK C1 C8 C 0 1 Y N N N N N 54.314 -34.372 -2.754 -0.577 -0.008 0.580 C1 BVK 10 BVK C7 C9 C 0 1 N N N N N N 54.939 -32.947 1.146 3.483 0.032 -0.748 C7 BVK 11 BVK H1 H1 H 0 1 N N N N N N 54.674 -33.511 3.087 4.182 -0.791 1.005 H1 BVK 12 BVK H2 H2 H 0 1 N N N N N N 53.537 -34.100 2.073 5.345 0.014 0.130 H2 BVK 13 BVK H4 H4 H 0 1 N N N N N N 53.385 -32.472 -3.098 -0.439 2.125 0.580 H4 BVK 14 BVK H5 H5 H 0 1 N N N N N N 53.748 -31.660 -0.804 1.902 2.148 -0.183 H5 BVK 15 BVK H6 H6 H 0 1 N N N N N N 55.672 -35.347 0.206 1.910 -2.115 -0.287 H6 BVK 16 BVK H7 H7 H 0 1 N N N N N N 55.277 -36.173 -2.090 -0.431 -2.139 0.475 H7 BVK 17 BVK H8 H8 H 0 1 N N N N N N 54.631 -35.729 -4.270 -2.200 0.855 1.665 H8 BVK 18 BVK H9 H9 H 0 1 N N N N N N 54.342 -34.033 -4.785 -2.194 -0.925 1.629 H9 BVK 19 BVK H11 H11 H 0 1 N N N N N N 56.010 -32.734 1.280 3.667 0.937 -1.327 H11 BVK 20 BVK H12 H12 H 0 1 N N N N N N 54.363 -32.017 1.263 3.671 -0.843 -1.370 H12 BVK 21 BVK O1 O2 O 0 1 N Y N Y N Y 51.853 -34.443 -5.083 -4.258 -0.009 0.026 O1 BVK 22 BVK H3 H3 H 0 1 N Y N Y N Y 50.930 -34.653 -4.998 -4.806 0.005 -0.771 H3 BVK 23 # 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 BVK C CA SING N N 1 BVK C O DOUB N N 2 BVK CA C1 SING N N 3 BVK C1 C2 DOUB Y N 4 BVK C1 C6 SING Y N 5 BVK C2 C3 SING Y N 6 BVK C6 C5 DOUB Y N 7 BVK C3 C4 DOUB Y N 8 BVK C5 C4 SING Y N 9 BVK C4 C7 SING N N 10 BVK C7 N1 SING N N 11 BVK N1 H1 SING N N 12 BVK N1 H2 SING N N 13 BVK C2 H4 SING N N 14 BVK C3 H5 SING N N 15 BVK C5 H6 SING N N 16 BVK C6 H7 SING N N 17 BVK CA H8 SING N N 18 BVK CA H9 SING N N 19 BVK C7 H11 SING N N 20 BVK C7 H12 SING N N 21 BVK C O1 SING N N 22 BVK O1 H3 SING N N 23 # 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 BVK InChI InChI 1.03 "InChI=1S/C9H11NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)" BVK InChIKey InChI 1.03 HAAUVXXFRQXTTQ-UHFFFAOYSA-N BVK SMILES_CANONICAL CACTVS 3.385 "NCc1ccc(CC(O)=O)cc1" BVK SMILES CACTVS 3.385 "NCc1ccc(CC(O)=O)cc1" BVK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CC(=O)O)CN" BVK SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CC(=O)O)CN" # _pdbx_chem_comp_identifier.comp_id BVK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[4-(aminomethyl)phenyl]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BVK "Create component" 2017-10-16 EBI BVK "Initial release" 2018-02-28 RCSB BVK "Modify backbone" 2023-11-03 PDBE #