data_9WO
#

_chem_comp.id                                   9WO
_chem_comp.name                                 "N-{(3S)-1-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-indole-2-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H22 N6 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-08-22
_chem_comp.pdbx_modified_date                   2019-08-09
_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                       386.450
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9WO
_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       6AFK
_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
9WO  CAK  C1   C  0  1  Y  N  N  41.421  -26.851   -5.042   5.323   0.343   0.285  CAK  9WO   1  
9WO  CAZ  C2   C  0  1  Y  N  N  42.498  -27.686   -4.664   5.719  -1.011   0.163  CAZ  9WO   2  
9WO  CAH  C3   C  0  1  Y  N  N  43.827  -27.429   -4.230   6.963  -1.655   0.172  CAH  9WO   3  
9WO  CAB  C4   C  0  1  Y  N  N  44.679  -28.491   -3.929   7.028  -3.010   0.030  CAB  9WO   4  
9WO  CAC  C5   C  0  1  Y  N  N  44.222  -29.809   -4.054   5.869  -3.761  -0.125  CAC  9WO   5  
9WO  CAI  C6   C  0  1  Y  N  N  42.913  -30.061   -4.476   4.635  -3.153  -0.136  CAI  9WO   6  
9WO  CBA  C7   C  0  1  Y  N  N  42.036  -28.979   -4.788   4.543  -1.771   0.008  CBA  9WO   7  
9WO  NAT  N1   N  0  1  Y  N  N  40.739  -28.960   -5.213   3.482  -0.896   0.036  NAT  9WO   8  
9WO  CAX  C8   C  0  1  Y  N  N  40.366  -27.700   -5.371   3.967   0.385   0.211  CAX  9WO   9  
9WO  CAU  C9   C  0  1  N  N  N  38.989  -27.205   -5.806   3.147   1.603   0.293  CAU  9WO  10  
9WO  OAA  O1   O  0  1  N  N  N  38.301  -27.863   -6.513   3.679   2.686   0.448  OAA  9WO  11  
9WO  NAR  N2   N  0  1  N  N  N  38.546  -25.917   -5.277   1.805   1.520   0.195  NAR  9WO  12  
9WO  CBB  C10  C  0  1  N  N  S  37.222  -25.335   -5.626   0.988   2.733   0.277  CBB  9WO  13  
9WO  CAO  C11  C  0  1  N  N  N  37.456  -23.922   -6.094  -0.420   2.369   0.755  CAO  9WO  14  
9WO  CAM  C12  C  0  1  N  N  N  36.309  -25.279   -4.489   0.900   3.385  -1.106  CAM  9WO  15  
9WO  CAL  C13  C  0  1  N  N  N  34.998  -24.740   -4.834   0.208   2.420  -2.073  CAL  9WO  16  
9WO  CAN  C14  C  0  1  N  N  N  35.012  -23.510   -5.745  -1.178   2.066  -1.527  CAN  9WO  17  
9WO  NBC  N3   N  0  1  N  N  N  36.186  -23.450   -6.741  -1.040   1.445  -0.204  NBC  9WO  18  
9WO  CAY  C15  C  0  1  Y  N  N  35.993  -23.841   -8.094  -2.270   0.991   0.265  CAY  9WO  19  
9WO  CAJ  C16  C  0  1  Y  N  N  34.857  -23.550   -8.828  -3.102   0.127  -0.374  CAJ  9WO  20  
9WO  NAS  N4   N  0  1  Y  N  N  36.838  -24.526   -8.835  -2.851   1.328   1.446  NAS  9WO  21  
9WO  NAQ  N5   N  0  1  Y  N  N  36.332  -24.703  -10.028  -4.077   0.656   1.533  NAQ  9WO  22  
9WO  CAW  C17  C  0  1  Y  N  N  35.155  -24.128  -10.056  -4.232  -0.065   0.443  CAW  9WO  23  
9WO  CAV  C18  C  0  1  Y  N  N  34.248  -24.108  -11.203  -5.396  -0.931   0.130  CAV  9WO  24  
9WO  CAF  C19  C  0  1  Y  N  N  34.656  -24.717  -12.347  -5.449  -1.659  -1.062  CAF  9WO  25  
9WO  CAD  C20  C  0  1  Y  N  N  33.793  -24.699  -13.388  -6.547  -2.456  -1.311  CAD  9WO  26  
9WO  NAP  N6   N  0  1  Y  N  N  32.621  -24.110  -13.269  -7.536  -2.536  -0.442  NAP  9WO  27  
9WO  CAE  C21  C  0  1  Y  N  N  32.230  -23.511  -12.182  -7.525  -1.866   0.694  CAE  9WO  28  
9WO  CAG  C22  C  0  1  Y  N  N  33.032  -23.502  -11.089  -6.466  -1.045   1.022  CAG  9WO  29  
9WO  H1   H1   H  0  1  N  N  N  41.417  -25.771   -5.070   5.980   1.189   0.417  H1   9WO  30  
9WO  H2   H2   H  0  1  N  N  N  44.177  -26.412   -4.133   7.869  -1.079   0.290  H2   9WO  31  
9WO  H3   H3   H  0  1  N  N  N  45.689  -28.298   -3.600   7.989  -3.503   0.036  H3   9WO  32  
9WO  H4   H4   H  0  1  N  N  N  44.882  -30.632   -3.824   5.938  -4.833  -0.237  H4   9WO  33  
9WO  H5   H5   H  0  1  N  N  N  42.564  -31.079   -4.566   3.740  -3.745  -0.257  H5   9WO  34  
9WO  H6   H6   H  0  1  N  N  N  40.167  -29.763   -5.377   2.547  -1.140  -0.050  H6   9WO  35  
9WO  H7   H7   H  0  1  N  N  N  39.151  -25.411   -4.662   1.380   0.656   0.071  H7   9WO  36  
9WO  H8   H8   H  0  1  N  N  N  36.769  -25.917   -6.442   1.442   3.431   0.980  H8   9WO  37  
9WO  H9   H9   H  0  1  N  N  N  38.281  -23.898   -6.822  -0.360   1.892   1.733  H9   9WO  38  
9WO  H10  H10  H  0  1  N  N  N  37.704  -23.278   -5.237  -1.024   3.274   0.828  H10  9WO  39  
9WO  H11  H11  H  0  1  N  N  N  36.176  -26.298   -4.096   0.325   4.308  -1.038  H11  9WO  40  
9WO  H12  H12  H  0  1  N  N  N  36.756  -24.642   -3.712   1.904   3.607  -1.468  H12  9WO  41  
9WO  H13  H13  H  0  1  N  N  N  34.488  -24.464   -3.899   0.104   2.895  -3.048  H13  9WO  42  
9WO  H14  H14  H  0  1  N  N  N  34.429  -25.532   -5.342   0.804   1.513  -2.171  H14  9WO  43  
9WO  H15  H15  H  0  1  N  N  N  35.059  -22.614   -5.108  -1.778   2.972  -1.443  H15  9WO  44  
9WO  H16  H16  H  0  1  N  N  N  34.075  -23.502   -6.321  -1.668   1.368  -2.206  H16  9WO  45  
9WO  H17  H17  H  0  1  N  N  N  33.970  -23.013   -8.525  -2.928  -0.330  -1.337  H17  9WO  46  
9WO  H18  H18  H  0  1  N  N  N  37.731  -24.860   -8.532  -2.481   1.928   2.113  H18  9WO  47  
9WO  H19  H19  H  0  1  N  N  N  35.623  -25.192  -12.421  -4.642  -1.598  -1.777  H19  9WO  48  
9WO  H20  H20  H  0  1  N  N  N  34.066  -25.170  -14.321  -6.597  -3.022  -2.229  H20  9WO  49  
9WO  H21  H21  H  0  1  N  N  N  31.268  -23.022  -12.151  -8.357  -1.961   1.377  H21  9WO  50  
9WO  H22  H22  H  0  1  N  N  N  32.721  -23.034  -10.167  -6.461  -0.502   1.956  H22  9WO  51  
#   #
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
9WO  CAD  NAP  DOUB  Y  N   1  
9WO  CAD  CAF  SING  Y  N   2  
9WO  NAP  CAE  SING  Y  N   3  
9WO  CAF  CAV  DOUB  Y  N   4  
9WO  CAE  CAG  DOUB  Y  N   5  
9WO  CAV  CAG  SING  Y  N   6  
9WO  CAV  CAW  SING  N  N   7  
9WO  CAW  NAQ  DOUB  Y  N   8  
9WO  CAW  CAJ  SING  Y  N   9  
9WO  NAQ  NAS  SING  Y  N  10  
9WO  NAS  CAY  SING  Y  N  11  
9WO  CAJ  CAY  DOUB  Y  N  12  
9WO  CAY  NBC  SING  N  N  13  
9WO  NBC  CAO  SING  N  N  14  
9WO  NBC  CAN  SING  N  N  15  
9WO  OAA  CAU  DOUB  N  N  16  
9WO  CAO  CBB  SING  N  N  17  
9WO  CAU  CAX  SING  N  N  18  
9WO  CAU  NAR  SING  N  N  19  
9WO  CAN  CAL  SING  N  N  20  
9WO  CBB  NAR  SING  N  N  21  
9WO  CBB  CAM  SING  N  N  22  
9WO  CAX  NAT  SING  Y  N  23  
9WO  CAX  CAK  DOUB  Y  N  24  
9WO  NAT  CBA  SING  Y  N  25  
9WO  CAK  CAZ  SING  Y  N  26  
9WO  CAL  CAM  SING  N  N  27  
9WO  CBA  CAZ  DOUB  Y  N  28  
9WO  CBA  CAI  SING  Y  N  29  
9WO  CAZ  CAH  SING  Y  N  30  
9WO  CAI  CAC  DOUB  Y  N  31  
9WO  CAH  CAB  DOUB  Y  N  32  
9WO  CAC  CAB  SING  Y  N  33  
9WO  CAK  H1   SING  N  N  34  
9WO  CAH  H2   SING  N  N  35  
9WO  CAB  H3   SING  N  N  36  
9WO  CAC  H4   SING  N  N  37  
9WO  CAI  H5   SING  N  N  38  
9WO  NAT  H6   SING  N  N  39  
9WO  NAR  H7   SING  N  N  40  
9WO  CBB  H8   SING  N  N  41  
9WO  CAO  H9   SING  N  N  42  
9WO  CAO  H10  SING  N  N  43  
9WO  CAM  H11  SING  N  N  44  
9WO  CAM  H12  SING  N  N  45  
9WO  CAL  H13  SING  N  N  46  
9WO  CAL  H14  SING  N  N  47  
9WO  CAN  H15  SING  N  N  48  
9WO  CAN  H16  SING  N  N  49  
9WO  CAJ  H17  SING  N  N  50  
9WO  NAS  H18  SING  N  N  51  
9WO  CAF  H19  SING  N  N  52  
9WO  CAD  H20  SING  N  N  53  
9WO  CAE  H21  SING  N  N  54  
9WO  CAG  H22  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
9WO  SMILES            ACDLabs               12.01  "c2c1ccccc1nc2C(NC3CCCN(C3)c4cc(nn4)c5ccncc5)=O"  
9WO  InChI             InChI                 1.03   "InChI=1S/C22H22N6O/c29-22(20-12-16-4-1-2-6-18(16)25-20)24-17-5-3-11-28(14-17)21-13-19(26-27-21)15-7-9-23-10-8-15/h1-2,4,6-10,12-13,17,25H,3,5,11,14H2,(H,24,29)(H,26,27)/t17-/m0/s1"  
9WO  InChIKey          InChI                 1.03   ZFKKLBZXLNWYEO-KRWDZBQOSA-N  
9WO  SMILES_CANONICAL  CACTVS                3.385  "O=C(N[C@H]1CCCN(C1)c2[nH]nc(c2)c3ccncc3)c4[nH]c5ccccc5c4"  
9WO  SMILES            CACTVS                3.385  "O=C(N[CH]1CCCN(C1)c2[nH]nc(c2)c3ccncc3)c4[nH]c5ccccc5c4"  
9WO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc2c(c1)cc([nH]2)C(=O)N[C@H]3CCCN(C3)c4cc(n[nH]4)c5ccncc5"  
9WO  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc2c(c1)cc([nH]2)C(=O)NC3CCCN(C3)c4cc(n[nH]4)c5ccncc5"  
#   #
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
9WO  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{(3S)-1-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-indole-2-carboxamide"  
9WO  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-[(3~{S})-1-(3-pyridin-4-yl-1~{H}-pyrazol-5-yl)piperidin-3-yl]-1~{H}-indole-2-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
9WO  "Create component"  2018-08-22  RCSB  
9WO  "Initial release"   2019-08-14  RCSB  
##
