data_1P3
# 
_chem_comp.id                                    1P3 
_chem_comp.name                                  (3R)-1-ACETYL-3-METHYLPIPERIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 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                     2004-09-23 
_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                        141.211 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1P3 
_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        1W8L 
_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 
1P3 C2   C2   C 0 1 N N N 1.488 58.617 54.349 1.357  0.067  2.894  C2   1P3 1  
1P3 C3   C3   C 0 1 N N R 2.420 57.455 54.574 0.472  0.361  1.682  C3   1P3 2  
1P3 C20  C20  C 0 1 N N N 3.850 57.934 54.452 0.916  -0.508 0.501  C20  1P3 3  
1P3 C4   C4   C 0 1 N N N 2.181 56.854 55.954 -0.985 0.044  2.025  C4   1P3 4  
1P3 C5   C5   C 0 1 N N N 3.180 55.749 56.256 -1.876 0.369  0.824  C5   1P3 5  
1P3 N1   N1   N 0 1 N N N 4.775 56.844 54.751 -0.023 -0.311 -0.610 N1   1P3 6  
1P3 C6   C6   C 0 1 N N N 4.617 56.219 56.063 -1.459 -0.501 -0.365 C6   1P3 7  
1P3 C7   C7   C 0 1 N N N 5.753 57.094 52.495 -0.551 0.237  -2.964 C7   1P3 8  
1P3 C10  C10  C 0 1 N N N 5.707 56.440 53.873 0.424  0.038  -1.832 C10  1P3 9  
1P3 O11  O11  O 0 1 N N N 6.498 55.532 54.101 1.612  0.192  -2.022 O11  1P3 10 
1P3 H2C1 1H2C H 0 0 N N N 1.663 59.057 53.339 2.395  0.292  2.649  H2C1 1P3 11 
1P3 H2C2 2H2C H 0 0 N N N 1.570 59.381 55.157 1.040  0.686  3.734  H2C2 1P3 12 
1P3 H2C3 3H2C H 0 0 N N N 0.421 58.332 54.501 1.267  -0.984 3.164  H2C3 1P3 13 
1P3 H3   H3   H 0 1 N N N 2.228 56.677 53.799 0.561  1.413  1.412  H3   1P3 14 
1P3 H201 1H20 H 0 0 N N N 4.044 58.831 55.086 1.918  -0.217 0.189  H201 1P3 15 
1P3 H202 2H20 H 0 0 N N N 4.053 58.390 53.455 0.913  -1.556 0.800  H202 1P3 16 
1P3 H4C1 1H4C H 0 0 N N N 1.130 56.499 56.069 -1.078 -1.012 2.271  H4C1 1P3 17 
1P3 H4C2 2H4C H 0 0 N N N 2.185 57.637 56.748 -1.295 0.645  2.880  H4C2 1P3 18 
1P3 H5C1 1H5C H 0 0 N N N 2.968 54.834 55.655 -2.916 0.165  1.077  H5C1 1P3 19 
1P3 H5C2 2H5C H 0 0 N N N 3.024 55.328 57.277 -1.764 1.421  0.561  H5C2 1P3 20 
1P3 H6C1 1H6C H 0 0 N N N 5.349 55.393 56.221 -1.655 -1.548 -0.138 H6C1 1P3 21 
1P3 H6C2 2H6C H 0 0 N N N 4.948 56.893 56.887 -2.023 -0.205 -1.250 H6C2 1P3 22 
1P3 H7C1 1H7C H 0 0 N N N 6.527 56.758 51.766 -0.008 0.514  -3.867 H7C1 1P3 23 
1P3 H7C2 2H7C H 0 0 N N N 5.834 58.199 52.623 -1.098 -0.688 -3.139 H7C2 1P3 24 
1P3 H7C3 3H7C H 0 0 N N N 4.748 57.004 52.020 -1.252 1.030  -2.703 H7C3 1P3 25 
# 
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 
1P3 C2  C3   SING N N 1  
1P3 C2  H2C1 SING N N 2  
1P3 C2  H2C2 SING N N 3  
1P3 C2  H2C3 SING N N 4  
1P3 C3  C20  SING N N 5  
1P3 C3  C4   SING N N 6  
1P3 C3  H3   SING N N 7  
1P3 C20 N1   SING N N 8  
1P3 C20 H201 SING N N 9  
1P3 C20 H202 SING N N 10 
1P3 C4  C5   SING N N 11 
1P3 C4  H4C1 SING N N 12 
1P3 C4  H4C2 SING N N 13 
1P3 C5  C6   SING N N 14 
1P3 C5  H5C1 SING N N 15 
1P3 C5  H5C2 SING N N 16 
1P3 N1  C6   SING N N 17 
1P3 N1  C10  SING N N 18 
1P3 C6  H6C1 SING N N 19 
1P3 C6  H6C2 SING N N 20 
1P3 C7  C10  SING N N 21 
1P3 C7  H7C1 SING N N 22 
1P3 C7  H7C2 SING N N 23 
1P3 C7  H7C3 SING N N 24 
1P3 C10 O11  DOUB N N 25 
# 
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 
1P3 SMILES           ACDLabs              10.04 O=C(N1CCCC(C)C1)C                                                 
1P3 InChI            InChI                1.02b InChI=1/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3/t7-/m1/s1 
1P3 InChIKey         InChI                1.02b XKFPNHDGLSYZRC-SSDOTTSWBW                                         
1P3 SMILES_CANONICAL CACTVS               3.341 C[C@@H]1CCCN(C1)C(C)=O                                            
1P3 SMILES           CACTVS               3.341 C[CH]1CCCN(C1)C(C)=O                                              
1P3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1CCCN(C1)C(=O)C                                            
1P3 SMILES           "OpenEye OEToolkits" 1.5.0 CC1CCCN(C1)C(=O)C                                                 
# 
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 
1P3 "SYSTEMATIC NAME" ACDLabs              10.04 (3R)-1-acetyl-3-methylpiperidine        
1P3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[(3R)-3-methylpiperidin-1-yl]ethanone 
# 
