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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b DVOLWKZEIDCCES-UHFFFAOYAW                                                                                 
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                                                                       
# 
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 
# 
