data_0OL
# 
_chem_comp.id                                    0OL 
_chem_comp.name                                  "phenyl(piperidin-1-yl)methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-04-03 
_chem_comp.pdbx_modified_date                    2012-11-30 
_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                        189.254 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0OL 
_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        4EH4 
_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 
0OL CAJ CAJ C 0 1 N N N 2.042 -0.424 21.953 -2.495 -0.957 0.496  CAJ 0OL 1  
0OL CAH CAH C 0 1 N N N 1.337 0.737  22.715 -3.407 -0.350 -0.574 CAH 0OL 2  
0OL CAG CAG C 0 1 N N N 2.173 2.031  22.796 -3.425 1.173  -0.418 CAG 0OL 3  
0OL CAI CAI C 0 1 N N N 2.507 2.504  21.373 -2.012 1.724  -0.618 CAI 0OL 4  
0OL CAK CAK C 0 1 N N N 3.254 1.429  20.525 -1.084 1.140  0.452  CAK 0OL 5  
0OL NAN NAN N 0 1 N N N 2.879 -0.017 20.746 -1.172 -0.326 0.405  NAN 0OL 6  
0OL CAL CAL C 0 1 N N N 3.336 -1.015 19.887 -0.060 -1.076 0.279  CAL 0OL 7  
0OL OAA OAA O 0 1 N N N 2.985 -2.182 20.079 -0.138 -2.289 0.311  OAA 0OL 8  
0OL CAM CAM C 0 1 Y N N 4.206 -0.765 18.627 1.256  -0.425 0.103  CAM 0OL 9  
0OL CAE CAE C 0 1 Y N N 3.661 -0.963 17.353 1.661  0.585  0.978  CAE 0OL 10 
0OL CAC CAC C 0 1 Y N N 4.432 -0.712 16.205 2.892  1.184  0.812  CAC 0OL 11 
0OL CAB CAB C 0 1 Y N N 5.754 -0.284 16.301 3.725  0.787  -0.220 CAB 0OL 12 
0OL CAD CAD C 0 1 Y N N 6.299 -0.105 17.571 3.329  -0.213 -1.090 CAD 0OL 13 
0OL CAF CAF C 0 1 Y N N 5.544 -0.356 18.728 2.101  -0.821 -0.934 CAF 0OL 14 
0OL H1  H1  H 0 1 N N N 1.264 -1.120 21.605 -2.919 -0.776 1.484  H1  0OL 15 
0OL H2  H2  H 0 1 N N N 2.704 -0.940 22.664 -2.402 -2.031 0.331  H2  0OL 16 
0OL H3  H3  H 0 1 N N N 0.393 0.967  22.199 -3.030 -0.610 -1.563 H3  0OL 17 
0OL H4  H4  H 0 1 N N N 1.122 0.399  23.739 -4.418 -0.740 -0.455 H4  0OL 18 
0OL H5  H5  H 0 1 N N N 3.105 1.834  23.347 -4.093 1.606  -1.163 H5  0OL 19 
0OL H6  H6  H 0 1 N N N 1.597 2.810  23.317 -3.778 1.431  0.580  H6  0OL 20 
0OL H7  H7  H 0 1 N N N 3.144 3.398  21.443 -1.648 1.445  -1.607 H7  0OL 21 
0OL H8  H8  H 0 1 N N N 1.568 2.762  20.861 -2.030 2.811  -0.531 H8  0OL 22 
0OL H9  H9  H 0 1 N N N 4.328 1.527  20.740 -0.058 1.451  0.256  H9  0OL 23 
0OL H10 H10 H 0 1 N N N 3.070 1.659  19.465 -1.393 1.493  1.436  H10 0OL 24 
0OL H11 H11 H 0 1 N N N 2.643 -1.310 17.252 1.011  0.896  1.783  H11 0OL 25 
0OL H12 H12 H 0 1 N N N 3.991 -0.854 15.229 3.206  1.966  1.487  H12 0OL 26 
0OL H13 H13 H 0 1 N N N 6.341 -0.096 15.414 4.687  1.260  -0.346 H13 0OL 27 
0OL H14 H14 H 0 1 N N N 7.320 0.233  17.667 3.984  -0.518 -1.893 H14 0OL 28 
0OL H15 H15 H 0 1 N N N 5.996 -0.233 19.701 1.796  -1.605 -1.612 H15 0OL 29 
# 
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 
0OL CAC CAB DOUB Y N 1  
0OL CAC CAE SING Y N 2  
0OL CAB CAD SING Y N 3  
0OL CAE CAM DOUB Y N 4  
0OL CAD CAF DOUB Y N 5  
0OL CAM CAF SING Y N 6  
0OL CAM CAL SING N N 7  
0OL CAL OAA DOUB N N 8  
0OL CAL NAN SING N N 9  
0OL CAK NAN SING N N 10 
0OL CAK CAI SING N N 11 
0OL NAN CAJ SING N N 12 
0OL CAI CAG SING N N 13 
0OL CAJ CAH SING N N 14 
0OL CAH CAG SING N N 15 
0OL CAJ H1  SING N N 16 
0OL CAJ H2  SING N N 17 
0OL CAH H3  SING N N 18 
0OL CAH H4  SING N N 19 
0OL CAG H5  SING N N 20 
0OL CAG H6  SING N N 21 
0OL CAI H7  SING N N 22 
0OL CAI H8  SING N N 23 
0OL CAK H9  SING N N 24 
0OL CAK H10 SING N N 25 
0OL CAE H11 SING N N 26 
0OL CAC H12 SING N N 27 
0OL CAB H13 SING N N 28 
0OL CAD H14 SING N N 29 
0OL CAF H15 SING N N 30 
# 
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 
0OL SMILES           ACDLabs              12.01 "O=C(c1ccccc1)N2CCCCC2"                                                              
0OL InChI            InChI                1.03  "InChI=1S/C12H15NO/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2" 
0OL InChIKey         InChI                1.03  YXTROGRGRSPWKL-UHFFFAOYSA-N                                                          
0OL SMILES_CANONICAL CACTVS               3.370 "O=C(N1CCCCC1)c2ccccc2"                                                              
0OL SMILES           CACTVS               3.370 "O=C(N1CCCCC1)c2ccccc2"                                                              
0OL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)N2CCCCC2"                                                            
0OL SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)N2CCCCC2"                                                            
# 
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 
0OL "SYSTEMATIC NAME" ACDLabs              12.01 "phenyl(piperidin-1-yl)methanone" 
0OL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "phenyl(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 
0OL "Create component" 2012-04-03 RCSB 
0OL "Initial release"  2012-11-30 RCSB 
# 
