data_V9H
#

_chem_comp.id                                   V9H
_chem_comp.name                                 "3N-methyl-5N-(4-oxidanylcyclohexyl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H26 N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "N5-((1r,4S)-4-hydroxycyclohexyl)-N3-methyl-1-((S)-1-phenylethyl)-1H-pyrazole-3,5-dicarboxamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-01
_chem_comp.pdbx_modified_date                   2021-07-23
_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                       370.445
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    V9H
_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       7OE5
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
V9H  N1   N1   N  0  1  N  N  N  44.752  17.091   9.979  -2.107  -0.631  -0.355  N1   V9H   1  
V9H  N3   N2   N  0  1  Y  N  N  40.632  17.281   7.925   2.400  -0.752   0.551  N3   V9H   2  
V9H  C4   C1   C  0  1  Y  N  N  42.716  17.486   8.820   0.283  -0.510   0.136  C4   V9H   3  
V9H  C5   C2   C  0  1  N  N  N  43.776  17.972   9.730  -1.052   0.104   0.049  C5   V9H   4  
V9H  C6   C3   C  0  1  N  N  N  45.955  17.424  10.731  -3.453  -0.054  -0.335  C6   V9H   5  
V9H  C7   C4   C  0  1  N  N  N  45.680  17.319  12.218  -4.330  -0.768  -1.366  C7   V9H   6  
V9H  C8   C5   C  0  1  N  N  N  46.936  17.552  13.049  -5.736  -0.165  -1.345  C8   V9H   7  
V9H  C10  C6   C  0  1  N  N  N  48.343  16.741  11.171  -5.467   0.377   1.079  C10  V9H   8  
V9H  C13  C7   C  0  1  N  N  N  39.673  19.696   9.030   2.099   1.392   2.571  C13  V9H   9  
V9H  C15  C8   C  0  1  Y  N  N  40.828  18.838  12.253   3.700   1.911   0.063  C15  V9H  10  
V9H  C17  C9   C  0  1  Y  N  N  39.478  17.253  13.441   3.993   3.807  -1.370  C17  V9H  11  
V9H  O1   O1   O  0  1  N  N  N  43.757  19.112  10.193  -1.204   1.275   0.341  O1   V9H  12  
V9H  C11  C10  C  0  1  N  N  N  47.095  16.505  10.328  -4.061  -0.226   1.058  C11  V9H  13  
V9H  C9   C11  C  0  1  N  N  N  48.044  16.605  12.647  -6.344  -0.337   0.049  C9   V9H  14  
V9H  O2   O2   O  0  1  N  N  N  49.221  16.873  13.413  -7.657   0.226   0.069  O2   V9H  15  
V9H  C3   C12  C  0  1  Y  N  N  42.765  16.507   7.844   0.628  -1.775  -0.260  C3   V9H  16  
V9H  N2   N3   N  0  1  Y  N  N  41.414  17.936   8.841   1.418   0.072   0.628  N2   V9H  17  
V9H  C2   C13  C  0  1  Y  N  N  41.468  16.408   7.333   2.003  -1.895   0.024  C2   V9H  18  
V9H  C1   C14  C  0  1  N  N  N  40.993  15.456   6.302   2.847  -3.083  -0.224  C1   V9H  19  
V9H  O    O3   O  0  1  N  N  N  41.719  14.545   5.897   2.360  -4.082  -0.718  O    V9H  20  
V9H  N    N4   N  0  1  N  N  N  39.756  15.668   5.871   4.155  -3.060   0.099  N    V9H  21  
V9H  C    C15  C  0  1  N  N  N  39.077  14.733   4.994   4.991  -4.237  -0.147  C    V9H  22  
V9H  C12  C16  C  0  1  N  N  S  40.819  18.967   9.723   1.503   1.434   1.162  C12  V9H  23  
V9H  C14  C17  C  0  1  Y  N  N  40.376  18.343  11.036   2.381   2.271   0.269  C14  V9H  24  
V9H  C19  C18  C  0  1  Y  N  N  39.476  17.286  11.044   1.868   3.399  -0.344  C19  V9H  25  
V9H  C18  C19  C  0  1  Y  N  N  39.029  16.747  12.238   2.674   4.167  -1.164  C18  V9H  26  
V9H  C16  C20  C  0  1  Y  N  N  40.377  18.297  13.448   4.506   2.679  -0.757  C16  V9H  27  
V9H  H1   H1   H  0  1  N  N  N  44.651  16.159   9.632  -1.974  -1.541  -0.663  H1   V9H  28  
V9H  H2   H2   H  0  1  N  N  N  46.248  18.460  10.504  -3.397   1.007  -0.578  H2   V9H  29  
V9H  H3   H3   H  0  1  N  N  N  44.927  18.072  12.494  -3.897  -0.645  -2.359  H3   V9H  30  
V9H  H4   H4   H  0  1  N  N  N  45.291  16.314  12.437  -4.386  -1.829  -1.122  H4   V9H  31  
V9H  H5   H5   H  0  1  N  N  N  47.277  18.587  12.900  -5.680   0.896  -1.588  H5   V9H  32  
V9H  H6   H6   H  0  1  N  N  N  46.697  17.394  14.111  -6.361  -0.673  -2.079  H6   V9H  33  
V9H  H7   H7   H  0  1  N  N  N  49.109  16.003  10.891  -5.900   0.255   2.072  H7   V9H  34  
V9H  H8   H8   H  0  1  N  N  N  48.722  17.755  10.974  -5.411   1.438   0.836  H8   V9H  35  
V9H  H9   H9   H  0  1  N  N  N  39.254  20.453   9.710   2.162   2.405   2.968  H9   V9H  36  
V9H  H10  H10  H  0  1  N  N  N  40.048  20.188   8.121   1.464   0.787   3.217  H10  V9H  37  
V9H  H11  H11  H  0  1  N  N  N  38.889  18.973   8.759   3.097   0.956   2.530  H11  V9H  38  
V9H  H12  H12  H  0  1  N  N  N  41.538  19.652  12.269   4.102   1.033   0.545  H12  V9H  39  
V9H  H13  H13  H  0  1  N  N  N  39.127  16.833  14.372   4.623   4.407  -2.010  H13  V9H  40  
V9H  H14  H14  H  0  1  N  N  N  46.772  15.461  10.456  -4.117  -1.287   1.302  H14  V9H  41  
V9H  H15  H15  H  0  1  N  N  N  47.341  16.686   9.271  -3.437   0.283   1.793  H15  V9H  42  
V9H  H16  H16  H  0  1  N  N  N  47.707  15.576  12.839  -6.400  -1.398   0.292  H16  V9H  43  
V9H  H17  H17  H  0  1  N  N  N  49.024  16.785  14.338  -8.268  -0.179  -0.562  H17  V9H  44  
V9H  H18  H18  H  0  1  N  N  N  43.629  15.936   7.539  -0.017  -2.523  -0.697  H18  V9H  45  
V9H  H19  H19  H  0  1  N  N  N  39.277  16.497   6.159   4.543  -2.263   0.493  H19  V9H  46  
V9H  H20  H20  H  0  1  N  N  N  38.069  15.109   4.766   4.597  -5.086   0.413  H20  V9H  47  
V9H  H21  H21  H  0  1  N  N  N  39.648  14.626   4.060   4.986  -4.471  -1.212  H21  V9H  48  
V9H  H22  H22  H  0  1  N  N  N  39.000  13.755   5.491   6.012  -4.032   0.175  H22  V9H  49  
V9H  H23  H23  H  0  1  N  N  N  41.596  19.711   9.953   0.505   1.870   1.203  H23  V9H  50  
V9H  H24  H24  H  0  1  N  N  N  39.121  16.880  10.108   0.838   3.680  -0.184  H24  V9H  51  
V9H  H25  H25  H  0  1  N  N  N  38.326  15.927  12.228   2.274   5.048  -1.643  H25  V9H  52  
V9H  H26  H26  H  0  1  N  N  N  40.732  18.695  14.387   5.537   2.400  -0.914  H26  V9H  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
V9H  C    N    SING  N  N   1  
V9H  N    C1   SING  N  N   2  
V9H  O    C1   DOUB  N  N   3  
V9H  C1   C2   SING  N  N   4  
V9H  C2   C3   SING  Y  N   5  
V9H  C2   N3   DOUB  Y  N   6  
V9H  C3   C4   DOUB  Y  N   7  
V9H  N3   N2   SING  Y  N   8  
V9H  C4   N2   SING  Y  N   9  
V9H  C4   C5   SING  N  N  10  
V9H  N2   C12  SING  N  N  11  
V9H  C13  C12  SING  N  N  12  
V9H  C12  C14  SING  N  N  13  
V9H  C5   N1   SING  N  N  14  
V9H  C5   O1   DOUB  N  N  15  
V9H  N1   C6   SING  N  N  16  
V9H  C11  C6   SING  N  N  17  
V9H  C11  C10  SING  N  N  18  
V9H  C6   C7   SING  N  N  19  
V9H  C14  C19  DOUB  Y  N  20  
V9H  C14  C15  SING  Y  N  21  
V9H  C19  C18  SING  Y  N  22  
V9H  C10  C9   SING  N  N  23  
V9H  C7   C8   SING  N  N  24  
V9H  C18  C17  DOUB  Y  N  25  
V9H  C15  C16  DOUB  Y  N  26  
V9H  C9   C8   SING  N  N  27  
V9H  C9   O2   SING  N  N  28  
V9H  C17  C16  SING  Y  N  29  
V9H  N1   H1   SING  N  N  30  
V9H  C6   H2   SING  N  N  31  
V9H  C7   H3   SING  N  N  32  
V9H  C7   H4   SING  N  N  33  
V9H  C8   H5   SING  N  N  34  
V9H  C8   H6   SING  N  N  35  
V9H  C10  H7   SING  N  N  36  
V9H  C10  H8   SING  N  N  37  
V9H  C13  H9   SING  N  N  38  
V9H  C13  H10  SING  N  N  39  
V9H  C13  H11  SING  N  N  40  
V9H  C15  H12  SING  N  N  41  
V9H  C17  H13  SING  N  N  42  
V9H  C11  H14  SING  N  N  43  
V9H  C11  H15  SING  N  N  44  
V9H  C9   H16  SING  N  N  45  
V9H  O2   H17  SING  N  N  46  
V9H  C3   H18  SING  N  N  47  
V9H  N    H19  SING  N  N  48  
V9H  C    H20  SING  N  N  49  
V9H  C    H21  SING  N  N  50  
V9H  C    H22  SING  N  N  51  
V9H  C12  H23  SING  N  N  52  
V9H  C19  H24  SING  N  N  53  
V9H  C18  H25  SING  N  N  54  
V9H  C16  H26  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
V9H  InChI             InChI                 1.03   "InChI=1S/C20H26N4O3/c1-13(14-6-4-3-5-7-14)24-18(12-17(23-24)19(26)21-2)20(27)22-15-8-10-16(25)11-9-15/h3-7,12-13,15-16,25H,8-11H2,1-2H3,(H,21,26)(H,22,27)/t13-,15-,16-/m0/s1"  
V9H  InChIKey          InChI                 1.03   LEXSRVMWXAFLMV-BPUTZDHNSA-N  
V9H  SMILES_CANONICAL  CACTVS                3.385  "CNC(=O)c1cc(n(n1)[C@@H](C)c2ccccc2)C(=O)N[C@H]3CC[C@H](O)CC3"  
V9H  SMILES            CACTVS                3.385  "CNC(=O)c1cc(n(n1)[CH](C)c2ccccc2)C(=O)N[CH]3CC[CH](O)CC3"  
V9H  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H](c1ccccc1)n2c(cc(n2)C(=O)NC)C(=O)NC3CCC(CC3)O"  
V9H  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(c1ccccc1)n2c(cc(n2)C(=O)NC)C(=O)NC3CCC(CC3)O"  
#
_pdbx_chem_comp_identifier.comp_id          V9H
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "~{N}3-methyl-~{N}5-(4-oxidanylcyclohexyl)-1-[(1~{S})-1-phenylethyl]pyrazole-3,5-dicarboxamide"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     V9H
_pdbx_chem_comp_synonyms.name        "N5-((1r,4S)-4-hydroxycyclohexyl)-N3-methyl-1-((S)-1-phenylethyl)-1H-pyrazole-3,5-dicarboxamide"
_pdbx_chem_comp_synonyms.provenance  AUTHOR
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
V9H  "Create component"  2021-05-01  PDBE  
V9H  "Initial release"   2021-07-28  RCSB  
##
