data_RK4 # _chem_comp.id RK4 _chem_comp.name "3-[(piperidin-1-yl)methyl]benzoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-13 _chem_comp.pdbx_modified_date 2020-07-10 _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 219.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RK4 _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 6VS9 _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 RK4 C13 C1 C 0 1 N N N 68.564 77.687 26.428 4.494 0.233 1.023 C13 RK4 1 RK4 C15 C2 C 0 1 N N N 66.570 78.468 27.731 3.171 0.950 -0.970 C15 RK4 2 RK4 O01 O1 O 0 1 N N N 61.919 79.090 30.191 -3.353 2.121 0.039 O01 RK4 3 RK4 C02 C3 C 0 1 N N N 62.467 79.981 30.878 -3.521 0.944 0.291 C02 RK4 4 RK4 O03 O2 O 0 1 N N N 61.881 80.368 31.918 -4.679 0.531 0.841 O03 RK4 5 RK4 C04 C4 C 0 1 Y N N 63.821 80.568 30.446 -2.454 -0.034 -0.006 C04 RK4 6 RK4 C05 C5 C 0 1 Y N N 64.630 81.222 31.362 -2.644 -1.387 0.282 C05 RK4 7 RK4 C06 C6 C 0 1 Y N N 65.853 81.745 30.968 -1.643 -2.295 0.002 C06 RK4 8 RK4 C07 C7 C 0 1 Y N N 66.276 81.620 29.652 -0.455 -1.868 -0.562 C07 RK4 9 RK4 C08 C8 C 0 1 Y N N 65.479 80.958 28.731 -0.261 -0.528 -0.851 C08 RK4 10 RK4 C09 C9 C 0 1 N N N 65.945 80.839 27.272 1.035 -0.073 -1.472 C09 RK4 11 RK4 N10 N1 N 0 1 N N N 66.845 79.725 26.986 1.988 0.281 -0.412 N10 RK4 12 RK4 C11 C10 C 0 1 N N N 68.280 80.110 26.861 2.367 -0.901 0.372 C11 RK4 13 RK4 C12 C11 C 0 1 N N N 69.207 78.904 26.991 3.243 -0.474 1.552 C12 RK4 14 RK4 C14 C12 C 0 1 N N N 67.394 77.279 27.244 4.070 1.432 0.170 C14 RK4 15 RK4 C16 C13 C 0 1 Y N N 64.247 80.449 29.128 -1.255 0.390 -0.581 C16 RK4 16 RK4 H1 H1 H 0 1 N N N 68.231 77.898 25.401 5.099 0.577 1.861 H1 RK4 17 RK4 H2 H2 H 0 1 N N N 69.297 76.867 26.414 5.074 -0.460 0.414 H2 RK4 18 RK4 H3 H3 H 0 1 N N N 66.797 78.637 28.794 3.722 0.249 -1.596 H3 RK4 19 RK4 H4 H4 H 0 1 N N N 65.504 78.222 27.618 2.856 1.803 -1.570 H4 RK4 20 RK4 H5 H5 H 0 1 N N N 61.066 79.891 32.019 -5.347 1.208 1.018 H5 RK4 21 RK4 H6 H6 H 0 1 N N N 64.307 81.325 32.387 -3.571 -1.722 0.724 H6 RK4 22 RK4 H7 H7 H 0 1 N N N 66.478 82.251 31.688 -1.789 -3.342 0.225 H7 RK4 23 RK4 H8 H8 H 0 1 N N N 67.224 82.038 29.346 0.325 -2.583 -0.779 H8 RK4 24 RK4 H9 H9 H 0 1 N N N 66.465 81.771 27.006 1.449 -0.878 -2.079 H9 RK4 25 RK4 H10 H10 H 0 1 N N N 65.052 80.724 26.640 0.850 0.798 -2.100 H10 RK4 26 RK4 H12 H12 H 0 1 N N N 68.439 80.576 25.877 1.468 -1.392 0.746 H12 RK4 27 RK4 H13 H13 H 0 1 N N N 68.524 80.833 27.653 2.922 -1.594 -0.261 H13 RK4 28 RK4 H14 H14 H 0 1 N N N 69.433 78.735 28.054 3.536 -1.354 2.124 H14 RK4 29 RK4 H15 H15 H 0 1 N N N 70.141 79.105 26.445 2.683 0.208 2.192 H15 RK4 30 RK4 H16 H16 H 0 1 N N N 66.749 76.630 26.634 3.524 2.144 0.789 H16 RK4 31 RK4 H17 H17 H 0 1 N N N 67.754 76.719 28.119 4.956 1.915 -0.244 H17 RK4 32 RK4 H18 H18 H 0 1 N N N 63.614 79.956 28.405 -1.102 1.435 -0.807 H18 RK4 33 # # 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 RK4 C13 C12 SING N N 1 RK4 C13 C14 SING N N 2 RK4 C11 N10 SING N N 3 RK4 C11 C12 SING N N 4 RK4 N10 C09 SING N N 5 RK4 N10 C15 SING N N 6 RK4 C14 C15 SING N N 7 RK4 C09 C08 SING N N 8 RK4 C08 C16 DOUB Y N 9 RK4 C08 C07 SING Y N 10 RK4 C16 C04 SING Y N 11 RK4 C07 C06 DOUB Y N 12 RK4 O01 C02 DOUB N N 13 RK4 C04 C02 SING N N 14 RK4 C04 C05 DOUB Y N 15 RK4 C02 O03 SING N N 16 RK4 C06 C05 SING Y N 17 RK4 C13 H1 SING N N 18 RK4 C13 H2 SING N N 19 RK4 C15 H3 SING N N 20 RK4 C15 H4 SING N N 21 RK4 O03 H5 SING N N 22 RK4 C05 H6 SING N N 23 RK4 C06 H7 SING N N 24 RK4 C07 H8 SING N N 25 RK4 C09 H9 SING N N 26 RK4 C09 H10 SING N N 27 RK4 C11 H12 SING N N 28 RK4 C11 H13 SING N N 29 RK4 C12 H14 SING N N 30 RK4 C12 H15 SING N N 31 RK4 C14 H16 SING N N 32 RK4 C14 H17 SING N N 33 RK4 C16 H18 SING N N 34 # # 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 RK4 SMILES ACDLabs 12.01 "C1CCN(CC1)Cc2cccc(C(=O)O)c2" RK4 InChI InChI 1.03 "InChI=1S/C13H17NO2/c15-13(16)12-6-4-5-11(9-12)10-14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,10H2,(H,15,16)" RK4 InChIKey InChI 1.03 UIXWGRXBYZGOQK-UHFFFAOYSA-N RK4 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(CN2CCCCC2)c1" RK4 SMILES CACTVS 3.385 "OC(=O)c1cccc(CN2CCCCC2)c1" RK4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)O)CN2CCCCC2" RK4 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)O)CN2CCCCC2" # # 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 RK4 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(piperidin-1-yl)methyl]benzoic acid" RK4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(piperidin-1-ylmethyl)benzoic 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 RK4 "Create component" 2020-02-13 RCSB RK4 "Initial release" 2020-07-15 RCSB ##