data_RDV
#

_chem_comp.id                                   RDV
_chem_comp.name                                 "3-cyclopentyl-1-(piperazin-1-yl)propan-1-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H22 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-10
_chem_comp.pdbx_modified_date                   2020-05-29
_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                       210.316
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RDV
_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       5RCC
_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
RDV  C4   C1   C  0  1  N  N  N  32.163  8.429  63.664   4.140  -0.827  -0.414  C4   RDV   1  
RDV  C5   C2   C  0  1  N  N  N  29.922  7.717  62.860   1.634  -0.827  -0.210  C5   RDV   2  
RDV  C6   C3   C  0  1  N  N  N  30.223  8.336  61.502   0.361  -0.038  -0.523  C6   RDV   3  
RDV  N1   N1   N  0  1  N  N  N  29.422  4.763  58.318  -4.453   1.002   0.234  N1   RDV   4  
RDV  C7   C4   C  0  1  N  N  N  29.098  8.076  60.526  -0.844  -0.854  -0.132  C7   RDV   5  
RDV  C8   C5   C  0  1  N  N  N  28.379  6.982  58.403  -3.273  -1.137   0.057  C8   RDV   6  
RDV  C9   C6   C  0  1  N  N  N  28.127  5.496  58.332  -4.174  -0.260   0.933  C9   RDV   7  
RDV  C10  C7   C  0  1  N  N  N  30.318  5.203  59.437  -3.222   1.773   0.015  C10  RDV   8  
RDV  C11  C8   C  0  1  N  N  N  30.660  6.658  59.270  -2.282   0.979  -0.899  C11  RDV   9  
RDV  O    O1   O  0  1  N  N  N  28.001  8.538  60.734  -0.699  -1.958   0.349  O    RDV  10  
RDV  C3   C9   C  0  1  N  N  N  30.672  8.328  64.000   2.858   0.002  -0.607  C3   RDV  11  
RDV  C2   C10  C  0  1  N  N  N  30.708  7.396  65.190   2.985   1.231   0.316  C2   RDV  12  
RDV  C1   C11  C  0  1  N  N  N  31.818  7.946  66.010   4.511   1.395   0.523  C1   RDV  13  
RDV  C    C12  C  0  1  N  N  N  32.884  8.281  64.998   5.002  -0.072   0.618  C    RDV  14  
RDV  N    N2   N  0  1  N  N  N  29.345  7.267  59.477  -2.083  -0.357  -0.317  N    RDV  15  
RDV  H1   H1   H  0  1  N  N  N  32.458  7.624  62.975   3.891  -1.819  -0.038  H1   RDV  16  
RDV  H2   H2   H  0  1  N  N  N  32.391  9.404  63.209   4.677  -0.909  -1.360  H2   RDV  17  
RDV  H3   H3   H  0  1  N  N  N  28.846  7.829  63.058   1.674  -1.045   0.857  H3   RDV  18  
RDV  H4   H4   H  0  1  N  N  N  30.177  6.648  62.814   1.630  -1.761  -0.772  H4   RDV  19  
RDV  H5   H5   H  0  1  N  N  N  31.151  7.899  61.105   0.365   0.896   0.039  H5   RDV  20  
RDV  H6   H6   H  0  1  N  N  N  30.351  9.422  61.622   0.322   0.180  -1.590  H6   RDV  21  
RDV  H7   H7   H  0  1  N  N  N  29.242  3.784  58.413  -4.934   0.834  -0.637  H7   RDV  22  
RDV  H9   H9   H  0  1  N  N  N  28.786  7.331  57.442  -2.970  -2.023   0.615  H9   RDV  23  
RDV  H10  H10  H  0  1  N  N  N  27.434  7.504  58.612  -3.811  -1.437  -0.842  H10  RDV  24  
RDV  H11  H11  H  0  1  N  N  N  27.567  5.264  57.414  -3.670  -0.050   1.876  H11  RDV  25  
RDV  H12  H12  H  0  1  N  N  N  27.540  5.183  59.208  -5.110  -0.782   1.128  H12  RDV  26  
RDV  H13  H13  H  0  1  N  N  N  29.802  5.056  60.398  -3.468   2.725  -0.456  H13  RDV  27  
RDV  H14  H14  H  0  1  N  N  N  31.242  4.606  59.422  -2.732   1.955   0.971  H14  RDV  28  
RDV  H15  H15  H  0  1  N  N  N  31.386  6.994  60.025  -2.727   0.885  -1.890  H15  RDV  29  
RDV  H16  H16  H  0  1  N  N  N  31.052  6.870  58.264  -1.323   1.492  -0.973  H16  RDV  30  
RDV  H17  H17  H  0  1  N  N  N  30.261  9.311  64.274   2.772   0.321  -1.645  H17  RDV  31  
RDV  H18  H18  H  0  1  N  N  N  29.757  7.423  65.742   2.569   2.115  -0.167  H18  RDV  32  
RDV  H19  H19  H  0  1  N  N  N  30.921  6.363  64.877   2.488   1.047   1.268  H19  RDV  33  
RDV  H20  H20  H  0  1  N  N  N  32.182  7.197  66.729   4.965   1.899  -0.330  H20  RDV  34  
RDV  H21  H21  H  0  1  N  N  N  31.495  8.847  66.552   4.720   1.936   1.446  H21  RDV  35  
RDV  H22  H22  H  0  1  N  N  N  33.627  7.472  64.943   4.831  -0.467   1.620  H22  RDV  36  
RDV  H23  H23  H  0  1  N  N  N  33.386  9.222  65.268   6.058  -0.138   0.356  H23  RDV  37  
#   #
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
RDV  N1   C9   SING  N  N   1  
RDV  N1   C10  SING  N  N   2  
RDV  C9   C8   SING  N  N   3  
RDV  C8   N    SING  N  N   4  
RDV  C11  C10  SING  N  N   5  
RDV  C11  N    SING  N  N   6  
RDV  N    C7   SING  N  N   7  
RDV  C7   O    DOUB  N  N   8  
RDV  C7   C6   SING  N  N   9  
RDV  C6   C5   SING  N  N  10  
RDV  C5   C3   SING  N  N  11  
RDV  C4   C3   SING  N  N  12  
RDV  C4   C    SING  N  N  13  
RDV  C3   C2   SING  N  N  14  
RDV  C    C1   SING  N  N  15  
RDV  C2   C1   SING  N  N  16  
RDV  C4   H1   SING  N  N  17  
RDV  C4   H2   SING  N  N  18  
RDV  C5   H3   SING  N  N  19  
RDV  C5   H4   SING  N  N  20  
RDV  C6   H5   SING  N  N  21  
RDV  C6   H6   SING  N  N  22  
RDV  N1   H7   SING  N  N  23  
RDV  C8   H9   SING  N  N  24  
RDV  C8   H10  SING  N  N  25  
RDV  C9   H11  SING  N  N  26  
RDV  C9   H12  SING  N  N  27  
RDV  C10  H13  SING  N  N  28  
RDV  C10  H14  SING  N  N  29  
RDV  C11  H15  SING  N  N  30  
RDV  C11  H16  SING  N  N  31  
RDV  C3   H17  SING  N  N  32  
RDV  C2   H18  SING  N  N  33  
RDV  C2   H19  SING  N  N  34  
RDV  C1   H20  SING  N  N  35  
RDV  C1   H21  SING  N  N  36  
RDV  C    H22  SING  N  N  37  
RDV  C    H23  SING  N  N  38  
#   #
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
RDV  SMILES            ACDLabs               12.01  "C2C(CCC(=O)N1CCNCC1)CCC2"  
RDV  InChI             InChI                 1.03   "InChI=1S/C12H22N2O/c15-12(14-9-7-13-8-10-14)6-5-11-3-1-2-4-11/h11,13H,1-10H2"  
RDV  InChIKey          InChI                 1.03   PUCYMVZANVWWKV-UHFFFAOYSA-N  
RDV  SMILES_CANONICAL  CACTVS                3.385  "O=C(CCC1CCCC1)N2CCNCC2"  
RDV  SMILES            CACTVS                3.385  "O=C(CCC1CCCC1)N2CCNCC2"  
RDV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C1CCC(C1)CCC(=O)N2CCNCC2"  
RDV  SMILES            "OpenEye OEToolkits"  2.0.6  "C1CCC(C1)CCC(=O)N2CCNCC2"  
#   #
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
RDV  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-cyclopentyl-1-(piperazin-1-yl)propan-1-one"  
RDV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  3-cyclopentyl-1-piperazin-1-yl-propan-1-one  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RDV  "Create component"               2020-02-10  RCSB  
RDV  "Modify model coordinates code"  2020-03-19  RCSB  
RDV  "Initial release"                2020-06-03  RCSB  
##
