data_4PI # _chem_comp.id 4PI _chem_comp.name "N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(4-BENZYLPIPERIDIN-1-YL)(P-TOLYL)METHANONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-11-07 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 293.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4PI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 4PI C1 C1 C 0 1 Y N N 51.438 46.963 34.641 -6.097 -4.452 -3.534 C1 4PI 1 4PI C2 C2 C 0 1 Y N N 50.042 47.261 34.666 -6.210 -3.666 -2.387 C2 4PI 2 4PI C3 C3 C 0 1 Y N N 49.610 48.616 34.707 -5.270 -2.667 -2.130 C3 4PI 3 4PI C7 C7 C 0 1 N N N 50.036 51.073 37.138 -1.084 -0.764 -1.701 C7 4PI 4 4PI C8 C8 C 0 1 N N N 50.196 51.930 38.390 -0.813 -0.708 -0.199 C8 4PI 5 4PI C9 C9 C 0 1 N N N 49.501 53.265 38.285 -0.454 -2.095 0.357 C9 4PI 6 4PI C10 C10 C 0 1 N N N 50.011 54.016 37.046 -1.533 -3.121 -0.025 C10 4PI 7 4PI C11 C11 C 0 1 N N N 49.805 53.215 35.757 -1.779 -3.123 -1.532 C11 4PI 8 4PI C21 C21 C 0 1 Y N N 48.752 55.410 39.953 0.561 -3.193 2.370 C21 4PI 9 4PI C22 C22 C 0 1 Y N N 47.807 55.421 40.596 -0.063 -4.376 2.742 C22 4PI 10 4PI C24 C24 C 0 1 Y N N 47.783 57.896 40.234 2.093 -5.320 3.289 C24 4PI 11 4PI C27 C27 C 0 1 N N N 51.848 45.637 34.601 -7.102 -5.519 -3.808 C27 4PI 12 4PI C31 C31 C 0 1 N N N 50.009 51.051 34.656 -3.239 -1.413 -2.754 C31 4PI 13 4PI N12 N12 N 0 1 N N N 50.428 51.773 35.814 -2.104 -1.770 -2.004 N12 4PI 14 4PI C23 C23 C 0 1 Y N N 47.186 56.710 40.787 0.706 -5.444 3.204 C23 4PI 15 4PI C25 C25 C 0 1 Y N N 49.016 57.797 39.483 2.710 -4.127 2.912 C25 4PI 16 4PI C26 C26 C 0 1 Y N N 49.631 56.514 39.297 1.941 -3.059 2.450 C26 4PI 17 4PI O32 O32 O 0 1 N N N 49.299 51.520 33.872 -3.420 -0.271 -3.178 O32 4PI 18 4PI C37 C37 C 0 1 N N N 49.735 54.037 39.610 -0.268 -2.042 1.872 C37 4PI 19 4PI C4 C4 C 0 1 Y N N 50.588 49.684 34.721 -4.221 -2.458 -3.022 C4 4PI 20 4PI C5 C5 C 0 1 Y N N 52.005 49.375 34.699 -4.105 -3.241 -4.168 C5 4PI 21 4PI C6 C6 C 0 1 Y N N 52.426 48.010 34.657 -5.045 -4.239 -4.424 C6 4PI 22 4PI H2 H2 H 0 1 N N N 49.317 46.461 34.654 -7.026 -3.825 -1.688 H2 4PI 23 4PI H3 H3 H 0 1 N N N 48.555 48.848 34.728 -5.367 -2.062 -1.233 H3 4PI 24 4PI H71 1H7 H 0 1 N N N 48.977 50.785 37.063 -1.394 0.225 -2.054 H71 4PI 25 4PI H72 2H7 H 0 1 N N N 50.721 50.221 37.254 -0.175 -1.039 -2.248 H72 4PI 26 4PI H81 1H8 H 0 1 N N N 49.765 51.382 39.241 0.001 -0.001 0.001 H81 4PI 27 4PI H82 2H8 H 0 1 N N N 51.270 52.126 38.521 -1.705 -0.329 0.315 H82 4PI 28 4PI H9 H9 H 0 1 N N N 48.416 53.148 38.150 0.500 -2.411 -0.085 H9 4PI 29 4PI H101 1H10 H 0 0 N N N 51.087 54.208 37.171 -2.469 -2.880 0.495 H101 4PI 30 4PI H102 2H10 H 0 0 N N N 49.440 54.952 36.958 -1.230 -4.123 0.299 H102 4PI 31 4PI H111 1H11 H 0 0 N N N 50.283 53.763 34.932 -0.881 -3.450 -2.069 H111 4PI 32 4PI H112 2H11 H 0 0 N N N 48.721 53.098 35.614 -2.577 -3.829 -1.776 H112 4PI 33 4PI H22 H22 H 0 1 N N N 47.403 54.521 41.035 -1.143 -4.482 2.680 H22 4PI 34 4PI H24 H24 H 0 1 N N N 47.313 58.857 40.379 2.692 -6.151 3.649 H24 4PI 35 4PI H271 1H27 H 0 0 N N N 51.956 45.318 33.554 -6.613 -6.404 -4.233 H271 4PI 36 4PI H272 2H27 H 0 0 N N N 52.814 45.536 35.117 -7.626 -5.818 -2.890 H272 4PI 37 4PI H273 3H27 H 0 0 N N N 51.098 45.006 35.101 -7.869 -5.173 -4.513 H273 4PI 38 4PI H23 H23 H 0 1 N N N 46.267 56.784 41.349 0.225 -6.373 3.498 H23 4PI 39 4PI H25 H25 H 0 1 N N N 49.470 58.683 39.065 3.790 -4.030 2.978 H25 4PI 40 4PI H26 H26 H 0 1 N N N 50.563 56.341 38.780 2.431 -2.134 2.159 H26 4PI 41 4PI H371 1H37 H 0 0 N N N 49.563 53.318 40.425 -1.248 -2.049 2.359 H371 4PI 42 4PI H372 2H37 H 0 0 N N N 50.751 54.447 39.511 0.205 -1.094 2.148 H372 4PI 43 4PI H5 H5 H 0 1 N N N 52.736 50.170 34.714 -3.289 -3.084 -4.868 H5 4PI 44 4PI H6 H6 H 0 1 N N N 53.478 47.766 34.637 -4.949 -4.846 -5.320 H6 4PI 45 # # 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 4PI C1 C27 SING N N 1 4PI C1 C6 DOUB Y N 2 4PI C1 C2 SING Y N 3 4PI C2 C3 DOUB Y N 4 4PI C2 H2 SING N N 5 4PI C3 C4 SING Y N 6 4PI C3 H3 SING N N 7 4PI C7 N12 SING N N 8 4PI C7 C8 SING N N 9 4PI C7 H71 SING N N 10 4PI C7 H72 SING N N 11 4PI C8 C9 SING N N 12 4PI C8 H81 SING N N 13 4PI C8 H82 SING N N 14 4PI C9 C10 SING N N 15 4PI C9 C37 SING N N 16 4PI C9 H9 SING N N 17 4PI C10 C11 SING N N 18 4PI C10 H101 SING N N 19 4PI C10 H102 SING N N 20 4PI C11 N12 SING N N 21 4PI C11 H111 SING N N 22 4PI C11 H112 SING N N 23 4PI C21 C26 SING Y N 24 4PI C21 C37 SING N N 25 4PI C21 C22 DOUB Y N 26 4PI C22 C23 SING Y N 27 4PI C22 H22 SING N N 28 4PI C24 C25 SING Y N 29 4PI C24 C23 DOUB Y N 30 4PI C24 H24 SING N N 31 4PI C27 H271 SING N N 32 4PI C27 H272 SING N N 33 4PI C27 H273 SING N N 34 4PI C31 O32 DOUB N N 35 4PI C31 C4 SING N N 36 4PI C31 N12 SING N N 37 4PI C23 H23 SING N N 38 4PI C25 C26 DOUB Y N 39 4PI C25 H25 SING N N 40 4PI C26 H26 SING N N 41 4PI C37 H371 SING N N 42 4PI C37 H372 SING N N 43 4PI C4 C5 DOUB Y N 44 4PI C5 C6 SING Y N 45 4PI C5 H5 SING N N 46 4PI C6 H6 SING N N 47 # # 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 4PI SMILES ACDLabs 10.04 "O=C(c1ccc(cc1)C)N3CCC(Cc2ccccc2)CC3" 4PI SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(cc1)C(=O)N2CCC(CC2)Cc3ccccc3" 4PI SMILES CACTVS 3.341 "Cc1ccc(cc1)C(=O)N2CCC(CC2)Cc3ccccc3" 4PI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)C(=O)N2CCC(CC2)Cc3ccccc3" 4PI SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)C(=O)N2CCC(CC2)Cc3ccccc3" 4PI InChI InChI 1.03 "InChI=1S/C20H23NO/c1-16-7-9-19(10-8-16)20(22)21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3" 4PI InChIKey InChI 1.03 DVOLWKZEIDCCES-UHFFFAOYSA-N # # 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 4PI "SYSTEMATIC NAME" ACDLabs 10.04 "4-benzyl-1-[(4-methylphenyl)carbonyl]piperidine" 4PI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4-methylphenyl)-[4-(phenylmethyl)piperidin-1-yl]methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4PI "Create component" 2006-11-07 RCSB 4PI "Modify descriptor" 2011-06-04 RCSB 4PI "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4PI _pdbx_chem_comp_synonyms.name "(4-BENZYLPIPERIDIN-1-YL)(P-TOLYL)METHANONE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##