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 2011-06-04 _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 Y N 5 P21 C13 C8 SING Y N 6 P21 C8 C5 DOUB Y N 7 P21 C5 C1 SING N N 8 P21 C1 O7 DOUB N N 9 P21 C1 N2 SING N 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 Y N 24 P21 C17 C25 DOUB Y N 25 P21 C24 C28 DOUB Y N 26 P21 C28 C29 SING Y N 27 P21 C29 C27 DOUB Y N 28 P21 C27 C25 SING Y 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 N N 45 P21 C20 H202 SING N N 46 P21 C18 H181 SING N N 47 P21 C18 H182 SING N N 48 P21 C10 H101 SING N N 49 P21 C10 H102 SING N N 50 P21 C21 H211 SING N N 51 P21 C21 H212 SING N N 52 P21 C16 H161 SING N 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 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" P21 InChI InChI 1.03 "InChI=1S/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 1.03 OOUGHDJEJNMXSV-QHCPKHFHSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P21 "Create component" 2007-09-28 EBI P21 "Modify aromatic_flag" 2011-06-04 RCSB P21 "Modify descriptor" 2011-06-04 RCSB #