data_P21
# 
_chem_comp.id                                    P21 
_chem_comp.name                                  4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H31 Cl N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        414.968 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P21 
_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        2VD4 
_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.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 
P21 CL15 CL15 CL 0 0 N N N 69.252 32.785 34.101 -6.410 3.338  0.502  CL15 P21 1  
P21 C11  C11  C  0 1 Y N N 69.418 31.471 35.274 -4.940 2.501  0.112  C11  P21 2  
P21 C14  C14  C  0 1 Y N N 68.285 30.789 35.692 -3.772 3.216  -0.093 C14  P21 3  
P21 C9   C9   C  0 1 Y N N 68.434 29.754 36.600 -2.601 2.556  -0.403 C9   P21 4  
P21 C13  C13  C  0 1 Y N N 70.685 31.171 35.743 -4.939 1.119  0.012  C13  P21 5  
P21 C8   C8   C  0 1 Y N N 70.832 30.144 36.656 -3.775 0.448  -0.297 C8   P21 6  
P21 C5   C5   C  0 1 Y N N 69.707 29.458 37.072 -2.595 1.164  -0.511 C5   P21 7  
P21 C1   C1   C  0 1 N N N 69.887 28.347 38.031 -1.344 0.451  -0.843 C1   P21 8  
P21 O7   O7   O  0 1 N N N 69.992 27.256 37.499 -0.634 0.857  -1.742 O7   P21 9  
P21 N2   N2   N  0 1 N N N 69.935 28.547 39.345 -0.990 -0.648 -0.148 N2   P21 10 
P21 C12  C12  C  0 1 N N N 70.247 27.490 40.329 -1.905 -1.211 0.848  C12  P21 11 
P21 C19  C19  C  0 1 N N N 71.356 26.569 39.810 -2.678 -2.378 0.229  C19  P21 12 
P21 C3   C3   C  0 1 N N S 69.606 29.878 39.903 0.309  -1.281 -0.390 C3   P21 13 
P21 C6   C6   C  0 1 N N N 70.897 30.518 40.441 1.428  -0.280 -0.092 C6   P21 14 
P21 N4   N4   N  0 1 N N N 70.623 31.767 41.168 2.729  -0.907 -0.354 N4   P21 15 
P21 C18  C18  C  0 1 N N N 69.524 31.771 42.148 2.858  -1.293 -1.765 C18  P21 16 
P21 C21  C21  C  0 1 N N N 68.257 31.139 41.545 1.782  -2.324 -2.113 C21  P21 17 
P21 C20  C20  C  0 1 N N N 68.552 29.746 41.007 0.400  -1.719 -1.855 C20  P21 18 
P21 C10  C10  C  0 1 N N N 71.871 32.455 41.561 3.830  -0.023 0.052  C10  P21 19 
P21 C16  C16  C  0 1 N N N 71.686 33.944 41.840 5.150  -0.796 -0.000 C16  P21 20 
P21 C17  C17  C  0 1 Y N N 73.064 34.569 41.929 6.280  0.111  0.417  C17  P21 21 
P21 C24  C24  C  0 1 Y N N 73.799 34.516 43.118 6.647  0.190  1.747  C24  P21 22 
P21 C28  C28  C  0 1 Y N N 75.075 35.087 43.178 7.682  1.022  2.129  C28  P21 23 
P21 C29  C29  C  0 1 Y N N 75.615 35.707 42.052 8.352  1.773  1.182  C29  P21 24 
P21 C27  C27  C  0 1 Y N N 74.882 35.751 40.872 7.986  1.692  -0.149 C27  P21 25 
P21 C25  C25  C  0 1 Y N N 73.616 35.184 40.809 6.952  0.858  -0.532 C25  P21 26 
P21 C23  C23  C  0 1 N N N 72.175 25.949 40.942 -3.727 -2.879 1.224  C23  P21 27 
P21 O22  O22  O  0 1 N N N 71.330 25.221 41.834 -4.449 -3.969 0.646  O22  P21 28 
P21 C26  C26  C  0 1 N N N 72.061 24.404 42.753 -5.459 -4.513 1.498  C26  P21 29 
P21 H14  H14  H  0 1 N N N 67.309 31.059 35.318 -3.777 4.293  -0.010 H14  P21 30 
P21 H13  H13  H  0 1 N N N 71.544 31.730 35.401 -5.852 0.566  0.177  H13  P21 31 
P21 H9   H9   H  0 1 N N N 67.577 29.188 36.935 -1.691 3.115  -0.563 H9   P21 32 
P21 H8   H8   H  0 1 N N N 71.808 29.882 37.037 -3.775 -0.629 -0.374 H8   P21 33 
P21 H121 1H12 H  0 0 N N N 70.581 27.960 41.265 -1.334 -1.567 1.705  H121 P21 34 
P21 H122 2H12 H  0 0 N N N 69.341 26.889 40.499 -2.606 -0.442 1.173  H122 P21 35 
P21 H3   H3   H  0 1 N N N 69.183 30.522 39.118 0.416  -2.151 0.258  H3   P21 36 
P21 H191 1H19 H  0 0 N N N 70.893 25.758 39.229 -3.172 -2.043 -0.683 H191 P21 37 
P21 H192 2H19 H  0 0 N N N 72.037 27.175 39.194 -1.986 -3.187 -0.007 H192 P21 38 
P21 H231 1H23 H  0 0 N N N 72.921 25.263 40.513 -3.233 -3.213 2.136  H231 P21 39 
P21 H232 2H23 H  0 0 N N N 72.673 26.754 41.502 -4.418 -2.070 1.461  H232 P21 40 
P21 H6C1 1H6C H  0 0 N N N 71.383 29.809 41.127 1.311  0.596  -0.730 H6C1 P21 41 
P21 H6C2 2H6C H  0 0 N N N 71.547 30.753 39.585 1.374  0.023  0.954  H6C2 P21 42 
P21 H201 1H20 H  0 0 N N N 67.634 29.299 40.598 -0.369 -2.464 -2.060 H201 P21 43 
P21 H202 2H20 H  0 0 N N N 68.924 29.097 41.813 0.253  -0.855 -2.503 H202 P21 44 
P21 H181 1H18 H  0 0 N N N 69.829 31.192 43.032 2.735  -0.412 -2.395 H181 P21 45 
P21 H182 2H18 H  0 0 N N N 69.303 32.811 42.429 3.844  -1.726 -1.935 H182 P21 46 
P21 H101 1H10 H  0 0 N N N 72.250 31.980 42.478 3.881  0.829  -0.625 H101 P21 47 
P21 H102 2H10 H  0 0 N N N 72.570 32.367 40.716 3.657  0.330  1.069  H102 P21 48 
P21 H211 1H21 H  0 0 N N N 67.486 31.066 42.326 1.868  -2.599 -3.164 H211 P21 49 
P21 H212 2H21 H  0 0 N N N 67.907 31.771 40.716 1.913  -3.211 -1.493 H212 P21 50 
P21 H161 1H16 H  0 0 N N N 71.111 34.412 41.028 5.099  -1.648 0.677  H161 P21 51 
P21 H162 2H16 H  0 0 N N N 71.134 34.094 42.779 5.324  -1.149 -1.017 H162 P21 52 
P21 H24  H24  H  0 1 N N N 73.382 34.034 43.990 6.123  -0.396 2.488  H24  P21 53 
P21 H25  H25  H  0 1 N N N 73.057 35.220 39.886 6.669  0.792  -1.572 H25  P21 54 
P21 H28  H28  H  0 1 N N N 75.642 35.047 44.097 7.969  1.085  3.169  H28  P21 55 
P21 H29  H29  H  0 1 N N N 76.598 36.151 42.097 9.161  2.423  1.481  H29  P21 56 
P21 H27  H27  H  0 1 N N N 75.300 36.229 39.998 8.508  2.280  -0.889 H27  P21 57 
P21 H261 1H26 H  0 0 N N N 72.249 23.419 42.300 -5.960 -5.335 0.987  H261 P21 58 
P21 H262 2H26 H  0 0 N N N 73.020 24.887 42.990 -5.000 -4.882 2.416  H262 P21 59 
P21 H263 3H26 H  0 0 N N N 71.476 24.277 43.676 -6.186 -3.739 1.740  H263 P21 60 
# 
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 
P21 CL15 C11  SING N N 1  
P21 C11  C14  SING Y N 2  
P21 C11  C13  DOUB Y N 3  
P21 C14  C9   DOUB Y N 4  
P21 C9   C5   SING N N 5  
P21 C13  C8   SING Y N 6  
P21 C8   C5   DOUB N N 7  
P21 C5   C1   SING Y N 8  
P21 C1   O7   DOUB N N 9  
P21 C1   N2   SING Y N 10 
P21 N2   C12  SING N N 11 
P21 N2   C3   SING N N 12 
P21 C12  C19  SING N N 13 
P21 C19  C23  SING N N 14 
P21 C3   C6   SING N N 15 
P21 C3   C20  SING N N 16 
P21 C6   N4   SING N N 17 
P21 N4   C18  SING N N 18 
P21 N4   C10  SING N N 19 
P21 C18  C21  SING N N 20 
P21 C21  C20  SING N N 21 
P21 C10  C16  SING N N 22 
P21 C16  C17  SING N N 23 
P21 C17  C24  SING N N 24 
P21 C17  C25  DOUB N N 25 
P21 C24  C28  DOUB N N 26 
P21 C28  C29  SING N N 27 
P21 C29  C27  DOUB N N 28 
P21 C27  C25  SING N N 29 
P21 C23  O22  SING N N 30 
P21 O22  C26  SING N N 31 
P21 C14  H14  SING N N 32 
P21 C13  H13  SING N N 33 
P21 C9   H9   SING N N 34 
P21 C8   H8   SING N N 35 
P21 C12  H121 SING N N 36 
P21 C12  H122 SING N N 37 
P21 C3   H3   SING N N 38 
P21 C19  H191 SING N N 39 
P21 C19  H192 SING N N 40 
P21 C23  H231 SING N N 41 
P21 C23  H232 SING N N 42 
P21 C6   H6C1 SING N N 43 
P21 C6   H6C2 SING N N 44 
P21 C20  H201 SING Y N 45 
P21 C20  H202 SING Y N 46 
P21 C18  H181 SING Y N 47 
P21 C18  H182 SING N N 48 
P21 C10  H101 SING Y N 49 
P21 C10  H102 SING N N 50 
P21 C21  H211 SING Y N 51 
P21 C21  H212 SING N N 52 
P21 C16  H161 SING Y N 53 
P21 C16  H162 SING N N 54 
P21 C24  H24  SING N N 55 
P21 C25  H25  SING N N 56 
P21 C28  H28  SING N N 57 
P21 C29  H29  SING N N 58 
P21 C27  H27  SING N N 59 
P21 C26  H261 SING N N 60 
P21 C26  H262 SING N N 61 
P21 C26  H263 SING N N 62 
# 
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 
P21 SMILES           ACDLabs              10.04 Clc1ccc(cc1)C(=O)N(C3CCCN(CCc2ccccc2)C3)CCCOC                                                                                                                
P21 InChI            InChI                1.02b InChI=1/C24H31ClN2O2/c1-29-18-6-16-27(24(28)21-10-12-22(25)13-11-21)23-9-5-15-26(19-23)17-14-20-7-3-2-4-8-20/h2-4,7-8,10-13,23H,5-6,9,14-19H2,1H3/t23-/m0/s1 
P21 InChIKey         InChI                1.02b OOUGHDJEJNMXSV-QHCPKHFHBC                                                                                                                                    
P21 SMILES_CANONICAL CACTVS               3.341 COCCCN([C@H]1CCCN(CCc2ccccc2)C1)C(=O)c3ccc(Cl)cc3                                                                                                            
P21 SMILES           CACTVS               3.341 COCCCN([CH]1CCCN(CCc2ccccc2)C1)C(=O)c3ccc(Cl)cc3                                                                                                             
P21 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COCCCN([C@H]1CCC[N@](C1)CCc2ccccc2)C(=O)c3ccc(cc3)Cl                                                                                                         
P21 SMILES           "OpenEye OEToolkits" 1.5.0 COCCCN(C1CCCN(C1)CCc2ccccc2)C(=O)c3ccc(cc3)Cl                                                                                                                
# 
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 
P21 "SYSTEMATIC NAME" ACDLabs              10.04 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide 
P21 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-chloro-N-(3-methoxypropyl)-N-[(1S,3S)-1-phenethylpiperidin-3-yl]benzamide    
# 
