data_863
#

_chem_comp.id                                   863
_chem_comp.name                                 "5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H28 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-13
_chem_comp.pdbx_modified_date                   2020-01-31
_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                       344.448
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    863
_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       6QGU
_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
863  C1   C1   C  0  1  N  N  N  33.595  24.743  31.750  -3.878   3.939  -0.065  C1   863   1  
863  C10  C2   C  0  1  N  N  N  38.139  30.859  27.384   3.913   0.352  -0.031  C10  863   2  
863  C11  C3   C  0  1  N  N  N  36.849  30.348  28.021   2.807   1.389  -0.064  C11  863   3  
863  C12  C4   C  0  1  N  N  N  36.324  31.309  29.112   2.912   2.326   1.141  C12  863   4  
863  C13  C5   C  0  1  N  N  N  35.765  30.067  26.962   2.853   2.183  -1.370  C13  863   5  
863  C14  C6   C  0  1  Y  N  N  37.267  26.785  29.420  -0.919   0.188   0.091  C14  863   6  
863  C15  C7   C  0  1  Y  N  N  36.696  25.756  30.148  -2.213   0.674   0.094  C15  863   7  
863  C16  C8   C  0  1  N  N  N  38.123  24.214  28.880  -2.955  -1.569   0.372  C16  863   8  
863  C17  C9   C  0  1  N  N  N  39.517  24.846  28.956  -4.151  -2.286   1.022  C17  863   9  
863  C18  C10  C  0  1  N  N  N  40.506  23.721  28.701  -4.593  -3.387   0.036  C18  863  10  
863  C19  C11  C  0  1  N  N  N  39.713  22.559  28.207  -3.328  -3.669  -0.812  C19  863  11  
863  C2   C12  C  0  1  Y  N  N  35.503  25.985  30.883  -2.442   2.046   0.015  C2   863  12  
863  C20  C13  C  0  1  N  N  N  38.366  22.714  28.868  -2.713  -2.258  -0.987  C20  863  13  
863  C3   C14  C  0  1  Y  N  N  34.936  27.261  30.870  -1.374   2.927  -0.065  C3   863  14  
863  C4   C15  C  0  1  Y  N  N  35.519  28.283  30.124  -0.080   2.450  -0.068  C4   863  15  
863  C5   C16  C  0  1  Y  N  N  36.682  28.043  29.382   0.157   1.076   0.016  C5   863  16  
863  C6   C17  C  0  1  N  N  N  37.398  29.061  28.608   1.540   0.563   0.013  C6   863  17  
863  C7   C18  C  0  1  N  N  N  40.591  30.121  27.418   3.967  -2.133   0.110  C7   863  18  
863  C8   C19  C  0  1  N  N  N  41.295  28.776  27.513   3.595  -2.848   1.411  C8   863  19  
863  C9   C20  C  0  1  N  N  N  41.198  31.148  28.356   3.538  -2.990  -1.083  C9   863  20  
863  N1   N1   N  0  1  N  N  N  38.653  28.860  28.342   1.901  -0.678   0.075  N1   863  21  
863  N2   N2   N  0  1  N  N  N  39.126  29.976  27.701   3.283  -0.838   0.052  N2   863  22  
863  O1   O1   O  0  1  N  N  N  35.014  24.887  31.550  -3.715   2.522   0.017  O1   863  23  
863  O2   O2   O  0  1  N  N  N  38.258  31.873  26.730   5.109   0.550  -0.074  O2   863  24  
863  O3   O3   O  0  1  N  N  N  37.353  24.547  30.075  -3.262  -0.188   0.172  O3   863  25  
863  H1   H1   H  0  1  N  N  N  33.394  23.811  32.298  -4.940   4.184  -0.054  H1   863  26  
863  H2   H2   H  0  1  N  N  N  33.218  25.598  32.330  -3.388   4.411   0.786  H2   863  27  
863  H3   H3   H  0  1  N  N  N  33.089  24.710  30.774  -3.431   4.303  -0.990  H3   863  28  
863  H4   H4   H  0  1  N  N  N  37.116  31.492  29.853   3.865   2.855   1.108  H4   863  29  
863  H5   H5   H  0  1  N  N  N  36.028  32.262  28.649   2.095   3.046   1.113  H5   863  30  
863  H6   H6   H  0  1  N  N  N  35.453  30.857  29.610   2.852   1.743   2.061  H6   863  31  
863  H7   H7   H  0  1  N  N  N  34.853  29.702  27.458   2.752   1.501  -2.214  H7   863  32  
863  H8   H8   H  0  1  N  N  N  35.538  30.994  26.415   2.036   2.905  -1.386  H8   863  33  
863  H9   H9   H  0  1  N  N  N  36.130  29.305  26.257   3.805   2.710  -1.442  H9   863  34  
863  H10  H10  H  0  1  N  N  N  38.181  26.607  28.873  -0.740  -0.876   0.152  H10  863  35  
863  H11  H11  H  0  1  N  N  N  37.605  24.532  27.963  -2.072  -1.667   1.004  H11  863  36  
863  H12  H12  H  0  1  N  N  N  39.684  25.282  29.952  -3.848  -2.733   1.969  H12  863  37  
863  H13  H13  H  0  1  N  N  N  39.623  25.628  28.190  -4.965  -1.581   1.186  H13  863  38  
863  H14  H14  H  0  1  N  N  N  41.027  23.456  29.633  -4.898  -4.283   0.576  H14  863  39  
863  H15  H15  H  0  1  N  N  N  41.242  24.028  27.943  -5.406  -3.029  -0.596  H15  863  40  
863  H16  H16  H  0  1  N  N  N  39.615  22.592  27.112  -2.643  -4.326  -0.276  H16  863  41  
863  H17  H17  H  0  1  N  N  N  40.185  21.611  28.504  -3.598  -4.095  -1.778  H17  863  42  
863  H18  H18  H  0  1  N  N  N  37.586  22.198  28.289  -3.220  -1.717  -1.785  H18  863  43  
863  H19  H19  H  0  1  N  N  N  38.387  22.315  29.893  -1.645  -2.331  -1.193  H19  863  44  
863  H20  H20  H  0  1  N  N  N  34.041  27.457  31.441  -1.556   3.990  -0.125  H20  863  45  
863  H21  H21  H  0  1  N  N  N  35.071  29.266  30.118   0.749   3.139  -0.132  H21  863  46  
863  H22  H22  H  0  1  N  N  N  40.707  30.492  26.389   5.045  -1.976   0.076  H22  863  47  
863  H23  H23  H  0  1  N  N  N  42.367  28.907  27.302   4.104  -3.811   1.454  H23  863  48  
863  H24  H24  H  0  1  N  N  N  41.168  28.367  28.526   3.901  -2.237   2.260  H24  863  49  
863  H25  H25  H  0  1  N  N  N  40.859  28.082  26.780   2.517  -3.004   1.444  H25  863  50  
863  H26  H26  H  0  1  N  N  N  40.660  32.102  28.254   2.460  -3.146  -1.050  H26  863  51  
863  H27  H27  H  0  1  N  N  N  41.117  30.790  29.393   3.803  -2.480  -2.010  H27  863  52  
863  H28  H28  H  0  1  N  N  N  42.258  31.296  28.101   4.047  -3.953  -1.040  H28  863  53  
#   #
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
863  O2   C10  DOUB  N  N   1  
863  C13  C11  SING  N  N   2  
863  C10  N2   SING  N  N   3  
863  C10  C11  SING  N  N   4  
863  C7   C8   SING  N  N   5  
863  C7   N2   SING  N  N   6  
863  C7   C9   SING  N  N   7  
863  N2   N1   SING  N  N   8  
863  C11  C6   SING  N  N   9  
863  C11  C12  SING  N  N  10  
863  C19  C18  SING  N  N  11  
863  C19  C20  SING  N  N  12  
863  N1   C6   DOUB  N  N  13  
863  C6   C5   SING  N  N  14  
863  C18  C17  SING  N  N  15  
863  C20  C16  SING  N  N  16  
863  C16  C17  SING  N  N  17  
863  C16  O3   SING  N  N  18  
863  C5   C14  DOUB  Y  N  19  
863  C5   C4   SING  Y  N  20  
863  C14  C15  SING  Y  N  21  
863  O3   C15  SING  N  N  22  
863  C4   C3   DOUB  Y  N  23  
863  C15  C2   DOUB  Y  N  24  
863  C3   C2   SING  Y  N  25  
863  C2   O1   SING  N  N  26  
863  O1   C1   SING  N  N  27  
863  C1   H1   SING  N  N  28  
863  C1   H2   SING  N  N  29  
863  C1   H3   SING  N  N  30  
863  C12  H4   SING  N  N  31  
863  C12  H5   SING  N  N  32  
863  C12  H6   SING  N  N  33  
863  C13  H7   SING  N  N  34  
863  C13  H8   SING  N  N  35  
863  C13  H9   SING  N  N  36  
863  C14  H10  SING  N  N  37  
863  C16  H11  SING  N  N  38  
863  C17  H12  SING  N  N  39  
863  C17  H13  SING  N  N  40  
863  C18  H14  SING  N  N  41  
863  C18  H15  SING  N  N  42  
863  C19  H16  SING  N  N  43  
863  C19  H17  SING  N  N  44  
863  C20  H18  SING  N  N  45  
863  C20  H19  SING  N  N  46  
863  C3   H20  SING  N  N  47  
863  C4   H21  SING  N  N  48  
863  C7   H22  SING  N  N  49  
863  C8   H23  SING  N  N  50  
863  C8   H24  SING  N  N  51  
863  C8   H25  SING  N  N  52  
863  C9   H26  SING  N  N  53  
863  C9   H27  SING  N  N  54  
863  C9   H28  SING  N  N  55  
#   #
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
863  InChI             InChI                 1.03   "InChI=1S/C20H28N2O3/c1-13(2)22-19(23)20(3,4)18(21-22)14-10-11-16(24-5)17(12-14)25-15-8-6-7-9-15/h10-13,15H,6-9H2,1-5H3"  
863  InChIKey          InChI                 1.03   XDNJVOAEUWIGML-UHFFFAOYSA-N  
863  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(cc1OC2CCCC2)C3=NN(C(C)C)C(=O)C3(C)C"  
863  SMILES            CACTVS                3.385  "COc1ccc(cc1OC2CCCC2)C3=NN(C(C)C)C(=O)C3(C)C"  
863  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)N1C(=O)C(C(=N1)c2ccc(c(c2)OC3CCCC3)OC)(C)C"  
863  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)N1C(=O)C(C(=N1)c2ccc(c(c2)OC3CCCC3)OC)(C)C"  
#
_pdbx_chem_comp_identifier.comp_id          863
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "5-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-2-propan-2-yl-pyrazol-3-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
863  "Create component"  2019-01-13  EBI   
863  "Initial release"   2020-02-05  RCSB  
##
