data_S3J # _chem_comp.id S3J _chem_comp.name "2-(4-phenylpiperidin-1-yl)ethanoic 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 2020-03-04 _chem_comp.pdbx_modified_date 2020-04-17 _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 S3J _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 5RAS _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 S3J C4 C1 C 0 1 N N N -1.684 65.154 68.106 0.955 0.634 -0.384 C4 S3J 1 S3J C5 C2 C 0 1 Y N N -2.003 63.963 69.007 2.369 0.161 -0.168 C5 S3J 2 S3J C6 C3 C 0 1 Y N N -3.235 63.820 69.737 2.633 -0.828 0.761 C6 S3J 3 S3J C7 C4 C 0 1 Y N N -3.467 62.658 70.498 3.930 -1.262 0.959 C7 S3J 4 S3J C8 C5 C 0 1 Y N N -2.515 61.643 70.548 4.964 -0.708 0.227 C8 S3J 5 S3J C10 C6 C 0 1 Y N N -1.060 62.924 69.100 3.402 0.711 -0.904 C10 S3J 6 S3J N N1 N 0 1 N N N -1.431 68.059 67.443 -1.847 0.468 0.294 N S3J 7 S3J C C7 C 0 1 N N N -2.920 66.080 67.834 0.082 -0.544 -0.825 C S3J 8 S3J O O1 O 0 1 N N N -2.101 71.284 65.881 -3.520 -1.524 -0.039 O S3J 9 S3J C1 C8 C 0 1 N N N -2.551 67.192 66.849 -1.364 -0.071 -0.984 C1 S3J 10 S3J C11 C9 C 0 1 N N N -1.040 69.209 66.478 -3.275 0.805 0.218 C11 S3J 11 S3J C12 C10 C 0 1 N N N -2.040 70.435 66.746 -4.079 -0.455 0.027 C12 S3J 12 S3J C2 C11 C 0 1 N N N -0.185 67.216 67.832 -1.054 1.630 0.714 C2 S3J 13 S3J C3 C12 C 0 1 N N N -0.532 65.989 68.716 0.402 1.207 0.924 C3 S3J 14 S3J C9 C13 C 0 1 Y N N -1.315 61.788 69.853 4.700 0.280 -0.702 C9 S3J 15 S3J O1 O2 O 0 1 N N N -2.653 70.360 67.865 -5.416 -0.390 -0.071 O1 S3J 16 S3J H1 H1 H 0 1 N N N -1.341 64.765 67.136 0.942 1.406 -1.154 H1 S3J 17 S3J H2 H2 H 0 1 N N N -3.979 64.602 69.701 1.825 -1.261 1.333 H2 S3J 18 S3J H3 H3 H 0 1 N N N -4.391 62.553 71.047 4.136 -2.034 1.686 H3 S3J 19 S3J H4 H4 H 0 1 N N N -2.705 60.748 71.122 5.977 -1.047 0.382 H4 S3J 20 S3J H5 H5 H 0 1 N N N -0.120 63.012 68.575 3.195 1.481 -1.633 H5 S3J 21 S3J H7 H7 H 0 1 N N N -3.250 66.531 68.782 0.445 -0.930 -1.778 H7 S3J 22 S3J H8 H8 H 0 1 N N N -3.737 65.478 67.410 0.127 -1.332 -0.073 H8 S3J 23 S3J H9 H9 H 0 1 N N N -3.435 67.818 66.656 -1.991 -0.910 -1.284 H9 S3J 24 S3J H10 H10 H 0 1 N N N -2.206 66.745 65.905 -1.410 0.707 -1.746 H10 S3J 25 S3J H11 H11 H 0 1 N N N -1.133 68.871 65.435 -3.583 1.296 1.141 H11 S3J 26 S3J H12 H12 H 0 1 N N N -0.003 69.523 66.670 -3.445 1.476 -0.624 H12 S3J 27 S3J H13 H13 H 0 1 N N N 0.297 66.858 66.910 -1.102 2.400 -0.056 H13 S3J 28 S3J H14 H14 H 0 1 N N N 0.514 67.860 68.386 -1.455 2.026 1.648 H14 S3J 29 S3J H15 H15 H 0 1 N N N 0.360 65.352 68.809 0.451 0.448 1.704 H15 S3J 30 S3J H16 H16 H 0 1 N N N -0.836 66.342 69.713 0.993 2.073 1.220 H16 S3J 31 S3J H17 H17 H 0 1 N N N -0.574 61.004 69.902 5.507 0.710 -1.277 H17 S3J 32 S3J H18 H18 H 0 1 N N N -3.222 71.114 67.966 -5.889 -1.225 -0.192 H18 S3J 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 S3J O C12 DOUB N N 1 S3J C11 C12 SING N N 2 S3J C11 N SING N N 3 S3J C12 O1 SING N N 4 S3J C1 N SING N N 5 S3J C1 C SING N N 6 S3J N C2 SING N N 7 S3J C2 C3 SING N N 8 S3J C C4 SING N N 9 S3J C4 C3 SING N N 10 S3J C4 C5 SING N N 11 S3J C5 C10 DOUB Y N 12 S3J C5 C6 SING Y N 13 S3J C10 C9 SING Y N 14 S3J C6 C7 DOUB Y N 15 S3J C9 C8 DOUB Y N 16 S3J C7 C8 SING Y N 17 S3J C4 H1 SING N N 18 S3J C6 H2 SING N N 19 S3J C7 H3 SING N N 20 S3J C8 H4 SING N N 21 S3J C10 H5 SING N N 22 S3J C H7 SING N N 23 S3J C H8 SING N N 24 S3J C1 H9 SING N N 25 S3J C1 H10 SING N N 26 S3J C11 H11 SING N N 27 S3J C11 H12 SING N N 28 S3J C2 H13 SING N N 29 S3J C2 H14 SING N N 30 S3J C3 H15 SING N N 31 S3J C3 H16 SING N N 32 S3J C9 H17 SING N N 33 S3J O1 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 S3J InChI InChI 1.03 "InChI=1S/C13H17NO2/c15-13(16)10-14-8-6-12(7-9-14)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)" S3J InChIKey InChI 1.03 OAMRZYKCPQKDBJ-UHFFFAOYSA-N S3J SMILES_CANONICAL CACTVS 3.385 "OC(=O)CN1CCC(CC1)c2ccccc2" S3J SMILES CACTVS 3.385 "OC(=O)CN1CCC(CC1)c2ccccc2" S3J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2CCN(CC2)CC(=O)O" S3J SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2CCN(CC2)CC(=O)O" # _pdbx_chem_comp_identifier.comp_id S3J _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-phenylpiperidin-1-yl)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 S3J "Create component" 2020-03-04 RCSB S3J "Modify model coordinates code" 2020-03-06 RCSB S3J "Initial release" 2020-04-22 RCSB ##