data_R3P
#

_chem_comp.id                                   R3P
_chem_comp.name                                 "2,6-dichloro-N-[1-(propan-2-yl)piperidin-4-yl]benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H20 Cl2 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-29
_chem_comp.pdbx_modified_date                   2020-06-26
_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                       315.238
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    R3P
_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       6VMZ
_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
R3P  CL1  CL1  CL  0  0  N  N  N  -11.191  -16.460  -4.126  -2.685   2.653   0.239  CL1  R3P   1  
R3P  C14  C1   C   0  1  Y  N  N   -9.809  -16.856  -5.202  -3.304   1.052  -0.025  C14  R3P   2  
R3P  C13  C2   C   0  1  Y  N  N   -9.909  -16.524  -6.550  -4.621   0.872  -0.397  C13  R3P   3  
R3P  C12  C3   C   0  1  Y  N  N   -8.860  -16.813  -7.399  -5.114  -0.402  -0.613  C12  R3P   4  
R3P  C11  C4   C   0  1  Y  N  N   -7.721  -17.441  -6.908  -4.293  -1.505  -0.460  C11  R3P   5  
R3P  C10  C5   C   0  1  Y  N  N   -7.629  -17.779  -5.564  -2.973  -1.340  -0.089  C10  R3P   6  
R3P  CL   CL2  CL  0  0  N  N  N   -6.149  -18.577  -4.931  -1.944  -2.725   0.103  CL   R3P   7  
R3P  C9   C6   C   0  1  Y  N  N   -8.669  -17.484  -4.699  -2.468  -0.056   0.131  C9   R3P   8  
R3P  C8   C7   C   0  1  N  N  N   -8.560  -17.878  -3.239  -1.056   0.128   0.523  C8   R3P   9  
R3P  O    O1   O   0  1  N  N  N   -7.885  -17.207  -2.480  -0.747   0.142   1.699  O    R3P  10  
R3P  N1   N1   N   0  1  N  N  N   -9.246  -18.977  -2.877  -0.108   0.282  -0.424  N1   R3P  11  
R3P  C5   C8   C   0  1  N  N  N   -9.499  -19.479  -1.526   1.292   0.465  -0.036  C5   R3P  12  
R3P  C4   C9   C   0  1  N  N  N  -10.508  -18.553  -0.858   2.038   1.211  -1.146  C4   R3P  13  
R3P  C3   C10  C   0  1  N  N  N  -11.040  -19.100   0.464   3.513   1.345  -0.762  C3   R3P  14  
R3P  C6   C11  C   0  1  N  N  N   -8.291  -19.690  -0.611   1.947  -0.902   0.179  C6   R3P  15  
R3P  C7   C12  C   0  1  N  N  N   -8.609  -19.326   0.842   3.425  -0.707   0.524  C7   R3P  16  
R3P  N    N2   N   0  1  N  N  N   -9.975  -19.693   1.304   4.094   0.010  -0.569  N    R3P  17  
R3P  C1   C13  C   0  1  N  N  N  -10.030  -21.152   1.579   5.541   0.095  -0.335  C1   R3P  18  
R3P  C2   C14  C   0  1  N  N  N  -11.191  -21.909   0.916   5.800   0.712   1.041  C2   R3P  19  
R3P  C    C15  C   0  1  N  N  N  -10.032  -21.316   3.104   6.149  -1.308  -0.387  C    R3P  20  
R3P  H1   H1   H   0  1  N  N  N  -10.800  -16.044  -6.928  -5.269   1.728  -0.519  H1   R3P  21  
R3P  H2   H2   H   0  1  N  N  N   -8.924  -16.551  -8.445  -6.146  -0.537  -0.904  H2   R3P  22  
R3P  H3   H3   H   0  1  N  N  N   -6.903  -17.667  -7.576  -4.685  -2.496  -0.630  H3   R3P  23  
R3P  H4   H4   H   0  1  N  N  N   -9.631  -19.518  -3.624  -0.354   0.271  -1.362  H4   R3P  24  
R3P  H5   H5   H   0  1  N  N  N   -9.990  -20.458  -1.627   1.342   1.042   0.887  H5   R3P  25  
R3P  H6   H6   H   0  1  N  N  N  -10.021  -17.585  -0.666   1.954   0.653  -2.079  H6   R3P  26  
R3P  H7   H7   H   0  1  N  N  N  -11.356  -18.407  -1.543   1.603   2.202  -1.274  H7   R3P  27  
R3P  H8   H8   H   0  1  N  N  N  -11.511  -18.277   1.022   4.049   1.863  -1.557  H8   R3P  28  
R3P  H9   H9   H   0  1  N  N  N  -11.791  -19.874   0.248   3.597   1.915   0.163  H9   R3P  29  
R3P  H10  H10  H   0  1  N  N  N   -7.991  -20.747  -0.656   1.447  -1.421   0.997  H10  R3P  30  
R3P  H11  H11  H   0  1  N  N  N   -7.462  -19.058  -0.963   1.862  -1.494  -0.733  H11  R3P  31  
R3P  H12  H12  H   0  1  N  N  N   -7.882  -19.840   1.488   3.509  -0.127   1.444  H12  R3P  32  
R3P  H13  H13  H   0  1  N  N  N   -8.493  -18.238   0.953   3.897  -1.679   0.664  H13  R3P  33  
R3P  H15  H15  H   0  1  N  N  N   -9.097  -21.599   1.206   5.998   0.717  -1.105  H15  R3P  34  
R3P  H16  H16  H   0  1  N  N  N  -11.136  -22.974   1.185   5.344   0.090   1.810  H16  R3P  35  
R3P  H17  H17  H   0  1  N  N  N  -12.147  -21.492   1.265   6.875   0.775   1.214  H17  R3P  36  
R3P  H18  H18  H   0  1  N  N  N  -11.122  -21.802  -0.177   5.367   1.712   1.078  H18  R3P  37  
R3P  H19  H19  H   0  1  N  N  N   -9.187  -20.759   3.534   5.693  -1.931   0.382  H19  R3P  38  
R3P  H20  H20  H   0  1  N  N  N  -10.975  -20.925   3.513   5.964  -1.748  -1.367  H20  R3P  39  
R3P  H21  H21  H   0  1  N  N  N   -9.936  -22.382   3.358   7.223  -1.246  -0.213  H21  R3P  40  
#   #
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
R3P  C12  C11  DOUB  Y  N   1  
R3P  C12  C13  SING  Y  N   2  
R3P  C11  C10  SING  Y  N   3  
R3P  C13  C14  DOUB  Y  N   4  
R3P  C10  CL   SING  N  N   5  
R3P  C10  C9   DOUB  Y  N   6  
R3P  C14  C9   SING  Y  N   7  
R3P  C14  CL1  SING  N  N   8  
R3P  C9   C8   SING  N  N   9  
R3P  C8   N1   SING  N  N  10  
R3P  C8   O    DOUB  N  N  11  
R3P  N1   C5   SING  N  N  12  
R3P  C5   C4   SING  N  N  13  
R3P  C5   C6   SING  N  N  14  
R3P  C4   C3   SING  N  N  15  
R3P  C6   C7   SING  N  N  16  
R3P  C3   N    SING  N  N  17  
R3P  C7   N    SING  N  N  18  
R3P  C2   C1   SING  N  N  19  
R3P  N    C1   SING  N  N  20  
R3P  C1   C    SING  N  N  21  
R3P  C13  H1   SING  N  N  22  
R3P  C12  H2   SING  N  N  23  
R3P  C11  H3   SING  N  N  24  
R3P  N1   H4   SING  N  N  25  
R3P  C5   H5   SING  N  N  26  
R3P  C4   H6   SING  N  N  27  
R3P  C4   H7   SING  N  N  28  
R3P  C3   H8   SING  N  N  29  
R3P  C3   H9   SING  N  N  30  
R3P  C6   H10  SING  N  N  31  
R3P  C6   H11  SING  N  N  32  
R3P  C7   H12  SING  N  N  33  
R3P  C7   H13  SING  N  N  34  
R3P  C1   H15  SING  N  N  35  
R3P  C2   H16  SING  N  N  36  
R3P  C2   H17  SING  N  N  37  
R3P  C2   H18  SING  N  N  38  
R3P  C    H19  SING  N  N  39  
R3P  C    H20  SING  N  N  40  
R3P  C    H21  SING  N  N  41  
#   #
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
R3P  SMILES            ACDLabs               12.01  "Clc1c(c(ccc1)Cl)C(NC2CCN(CC2)C(C)C)=O"  
R3P  InChI             InChI                 1.03   "InChI=1S/C15H20Cl2N2O/c1-10(2)19-8-6-11(7-9-19)18-15(20)14-12(16)4-3-5-13(14)17/h3-5,10-11H,6-9H2,1-2H3,(H,18,20)"  
R3P  InChIKey          InChI                 1.03   OUZZSIOQTSNTTI-UHFFFAOYSA-N  
R3P  SMILES_CANONICAL  CACTVS                3.385  "CC(C)N1CCC(CC1)NC(=O)c2c(Cl)cccc2Cl"  
R3P  SMILES            CACTVS                3.385  "CC(C)N1CCC(CC1)NC(=O)c2c(Cl)cccc2Cl"  
R3P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)N1CCC(CC1)NC(=O)c2c(cccc2Cl)Cl"  
R3P  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)N1CCC(CC1)NC(=O)c2c(cccc2Cl)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
R3P  "SYSTEMATIC NAME"  ACDLabs               12.01  "2,6-dichloro-N-[1-(propan-2-yl)piperidin-4-yl]benzamide"  
R3P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2,6-bis(chloranyl)-~{N}-(1-propan-2-ylpiperidin-4-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
R3P  "Create component"  2020-01-29  RCSB  
R3P  "Initial release"   2020-07-01  RCSB  
##
