data_P85
# 
_chem_comp.id                                    P85 
_chem_comp.name                                  "N-[(4-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H27 F N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-01-29 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        390.493 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P85 
_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        4OVZ 
_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 
P85 F55  F1  F 0 1 N N N -7.462  45.903 -43.442 -7.943 -3.067 0.718  F55  P85 1  
P85 C26  C1  C 0 1 Y N N -8.164  46.560 -42.528 -7.140 -2.027 0.400  C26  P85 2  
P85 C27  C2  C 0 1 Y N N -9.224  45.924 -41.814 -7.076 -0.922 1.232  C27  P85 3  
P85 C28  C3  C 0 1 Y N N -9.925  46.653 -40.864 -6.254 0.140  0.906  C28  P85 4  
P85 C25  C4  C 0 1 Y N N -7.859  47.951 -42.237 -6.378 -2.068 -0.756 C25  P85 5  
P85 C24  C5  C 0 1 Y N N -8.549  48.671 -41.271 -5.558 -1.004 -1.079 C24  P85 6  
P85 C23  C6  C 0 1 Y N N -9.576  48.034 -40.562 -5.498 0.101  -0.251 C23  P85 7  
P85 C22  C7  C 0 1 N N N -10.410 48.779 -39.570 -4.603 1.260  -0.606 C22  P85 8  
P85 N21  N1  N 0 1 N N N -11.818 48.436 -39.807 -3.276 1.049  -0.022 N21  P85 9  
P85 C19  C8  C 0 1 N N N -12.630 47.963 -38.755 -2.304 1.964  -0.210 C19  P85 10 
P85 O20  O1  O 0 1 N N N -12.205 47.867 -37.647 -2.529 2.962  -0.861 O20  P85 11 
P85 C16  C9  C 0 1 N N N -14.081 47.587 -39.021 -0.939 1.747  0.391  C16  P85 12 
P85 C17  C10 C 0 1 N N N -14.121 46.135 -39.226 -0.334 0.456  -0.167 C17  P85 13 
P85 C18  C11 C 0 1 N N N -15.468 45.702 -39.724 1.076  0.273  0.399  C18  P85 14 
P85 N13  N2  N 0 1 N N N -16.619 46.104 -38.853 1.907  1.424  0.027  N13  P85 15 
P85 C14  C12 C 0 1 N N N -16.393 47.373 -38.097 1.372  2.670  0.591  C14  P85 16 
P85 C15  C13 C 0 1 N N N -14.997 47.941 -37.919 -0.029 2.925  0.031  C15  P85 17 
P85 C11  C14 C 0 1 N N R -18.095 45.992 -39.428 3.303  1.219  0.434  C11  P85 18 
P85 C12  C15 C 0 1 N N N -19.272 46.112 -38.534 4.111  2.486  0.145  C12  P85 19 
P85 C1   C16 C 0 1 Y N N -18.227 44.575 -40.140 3.887  0.064  -0.337 C1   P85 20 
P85 C2   C17 C 0 1 Y N N -18.302 43.470 -39.357 3.398  -0.255 -1.567 C2   P85 21 
P85 C3   C18 C 0 1 Y N N -18.395 42.122 -39.963 3.925  -1.320 -2.295 C3   P85 22 
P85 C4   C19 C 0 1 Y N N -18.382 41.997 -41.319 4.944  -2.072 -1.799 C4   P85 23 
P85 C5   C20 C 0 1 Y N N -18.313 43.194 -42.166 5.477  -1.773 -0.533 C5   P85 24 
P85 C6   C21 C 0 1 Y N N -18.223 44.439 -41.609 4.944  -0.687 0.206  C6   P85 25 
P85 C10  C22 C 0 1 Y N N -18.299 43.047 -43.566 6.533  -2.523 0.010  C10  P85 26 
P85 C9   C23 C 0 1 Y N N -18.199 44.206 -44.386 7.030  -2.198 1.235  C9   P85 27 
P85 C8   C24 C 0 1 Y N N -18.112 45.464 -43.829 6.506  -1.130 1.962  C8   P85 28 
P85 C7   C25 C 0 1 Y N N -18.108 45.609 -42.446 5.476  -0.388 1.472  C7   P85 29 
P85 H271 H1  H 0 0 N N N -9.476  44.892 -42.010 -7.667 -0.891 2.135  H271 P85 30 
P85 H281 H2  H 0 0 N N N -10.745 46.187 -40.338 -6.203 1.002  1.554  H281 P85 31 
P85 H251 H3  H 0 0 N N N -7.071  48.440 -42.790 -6.425 -2.931 -1.403 H251 P85 32 
P85 H241 H4  H 0 0 N N N -8.299  49.702 -41.070 -4.963 -1.036 -1.980 H241 P85 33 
P85 H221 H5  H 0 0 N N N -10.123 48.489 -38.549 -4.516 1.334  -1.690 H221 P85 34 
P85 H222 H6  H 0 0 N N N -10.263 49.862 -39.698 -5.031 2.183  -0.212 H222 P85 35 
P85 H211 H7  H 0 0 N N N -12.205 48.539 -40.723 -3.097 0.251  0.499  H211 P85 36 
P85 H161 H8  H 0 0 N N N -14.411 48.093 -39.941 -1.026 1.671  1.474  H161 P85 37 
P85 H172 H9  H 0 0 N N N -13.911 45.631 -38.271 -0.956 -0.392 0.122  H172 P85 38 
P85 H171 H10 H 0 0 N N N -13.356 45.854 -39.965 -0.286 0.517  -1.255 H171 P85 39 
P85 H182 H11 H 0 0 N N N -15.622 46.143 -40.720 1.024  0.198  1.485  H182 P85 40 
P85 H181 H12 H 0 0 N N N -15.467 44.605 -39.804 1.515  -0.638 -0.008 H181 P85 41 
P85 H141 H14 H 0 0 N N N -16.983 48.149 -38.606 1.319  2.584  1.676  H141 P85 42 
P85 H142 H15 H 0 0 N N N -16.795 47.210 -37.086 2.026  3.500  0.324  H142 P85 43 
P85 H151 H16 H 0 0 N N N -14.579 47.553 -36.978 0.025  3.025  -1.053 H151 P85 44 
P85 H152 H17 H 0 0 N N N -15.070 49.037 -37.863 -0.432 3.841  0.462  H152 P85 45 
P85 H111 H18 H 0 0 N N N -18.188 46.753 -40.217 3.342  1.000  1.501  H111 P85 46 
P85 H123 H19 H 0 0 N N N -19.238 47.078 -38.009 4.073  2.705  -0.922 H123 P85 47 
P85 H122 H20 H 0 0 N N N -20.194 46.052 -39.131 3.689  3.322  0.703  H122 P85 48 
P85 H121 H21 H 0 0 N N N -19.258 45.295 -37.798 5.147  2.333  0.447  H121 P85 49 
P85 H21  H22 H 0 1 N N N -18.294 43.574 -38.282 2.588  0.326  -1.984 H21  P85 50 
P85 H31  H23 H 0 1 N N N -18.472 41.246 -39.336 3.518  -1.551 -3.268 H31  P85 51 
P85 H41  H24 H 0 1 N N N -18.422 41.017 -41.771 5.342  -2.895 -2.374 H41  P85 52 
P85 H101 H25 H 0 0 N N N -18.363 42.066 -44.013 6.949  -3.354 -0.541 H101 P85 53 
P85 H91  H26 H 0 1 N N N -18.191 44.098 -45.461 7.847  -2.771 1.647  H91  P85 54 
P85 H81  H27 H 0 1 N N N -18.047 46.334 -44.465 6.919  -0.894 2.931  H81  P85 55 
P85 H71  H28 H 0 1 N N N -18.020 46.589 -42.002 5.080  0.437  2.046  H71  P85 56 
# 
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 
P85 C9  C8   DOUB Y N 1  
P85 C9  C10  SING Y N 2  
P85 C8  C7   SING Y N 3  
P85 C10 C5   DOUB Y N 4  
P85 F55 C26  SING N N 5  
P85 C26 C25  DOUB Y N 6  
P85 C26 C27  SING Y N 7  
P85 C7  C6   DOUB Y N 8  
P85 C25 C24  SING Y N 9  
P85 C5  C6   SING Y N 10 
P85 C5  C4   SING Y N 11 
P85 C27 C28  DOUB Y N 12 
P85 C6  C1   SING Y N 13 
P85 C4  C3   DOUB Y N 14 
P85 C24 C23  DOUB Y N 15 
P85 C28 C23  SING Y N 16 
P85 C23 C22  SING N N 17 
P85 C1  C11  SING N N 18 
P85 C1  C2   DOUB Y N 19 
P85 C3  C2   SING Y N 20 
P85 N21 C22  SING N N 21 
P85 N21 C19  SING N N 22 
P85 C18 C17  SING N N 23 
P85 C18 N13  SING N N 24 
P85 C11 N13  SING N N 25 
P85 C11 C12  SING N N 26 
P85 C17 C16  SING N N 27 
P85 C16 C19  SING N N 28 
P85 C16 C15  SING N N 29 
P85 N13 C14  SING N N 30 
P85 C19 O20  DOUB N N 31 
P85 C14 C15  SING N N 32 
P85 C27 H271 SING N N 33 
P85 C28 H281 SING N N 34 
P85 C25 H251 SING N N 35 
P85 C24 H241 SING N N 36 
P85 C22 H221 SING N N 37 
P85 C22 H222 SING N N 38 
P85 N21 H211 SING N N 39 
P85 C16 H161 SING N N 40 
P85 C17 H172 SING N N 41 
P85 C17 H171 SING N N 42 
P85 C18 H182 SING N N 43 
P85 C18 H181 SING N N 44 
P85 C14 H141 SING N N 45 
P85 C14 H142 SING N N 46 
P85 C15 H151 SING N N 47 
P85 C15 H152 SING N N 48 
P85 C11 H111 SING N N 49 
P85 C12 H123 SING N N 50 
P85 C12 H122 SING N N 51 
P85 C12 H121 SING N N 52 
P85 C2  H21  SING N N 53 
P85 C3  H31  SING N N 54 
P85 C4  H41  SING N N 55 
P85 C10 H101 SING N N 56 
P85 C9  H91  SING N N 57 
P85 C8  H81  SING N N 58 
P85 C7  H71  SING N N 59 
# 
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 
P85 SMILES           ACDLabs              12.01 "Fc1ccc(cc1)CNC(=O)C4CCN(C(c3c2ccccc2ccc3)C)CC4"                                                                                                               
P85 InChI            InChI                1.03  "InChI=1S/C25H27FN2O/c1-18(23-8-4-6-20-5-2-3-7-24(20)23)28-15-13-21(14-16-28)25(29)27-17-19-9-11-22(26)12-10-19/h2-12,18,21H,13-17H2,1H3,(H,27,29)/t18-/m1/s1" 
P85 InChIKey         InChI                1.03  VTAUBQMDNJOEAK-GOSISDBHSA-N                                                                                                                                    
P85 SMILES_CANONICAL CACTVS               3.385 "C[C@@H](N1CC[C@@H](CC1)C(=O)NCc2ccc(F)cc2)c3cccc4ccccc34"                                                                                                     
P85 SMILES           CACTVS               3.385 "C[CH](N1CC[CH](CC1)C(=O)NCc2ccc(F)cc2)c3cccc4ccccc34"                                                                                                         
P85 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H](c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4ccc(cc4)F"                                                                                                           
P85 SMILES           "OpenEye OEToolkits" 1.9.2 "CC(c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4ccc(cc4)F"                                                                                                               
# 
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 
P85 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(4-fluorobenzyl)-1-[(1R)-1-(naphthalen-1-yl)ethyl]piperidine-4-carboxamide"       
P85 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(4-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
P85 "Create component"  2014-01-29 RCSB 
P85 "Initial release"   2014-04-23 RCSB 
P85 "Modify descriptor" 2014-09-05 RCSB 
# 
