data_9CV
#

_chem_comp.id                                   9CV
_chem_comp.name                                 "5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H31 F N6 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-03-24
_chem_comp.pdbx_modified_date                   2016-11-25
_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                       526.605
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9CV
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  Y
_chem_comp.pdbx_model_coordinates_db_code       5G0U
_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
9CV  F    F1   F  0  1  N  N  N  -14.033   2.303  27.344  ?  ?  ?  F    9CV   1  
9CV  C21  C1   C  0  1  Y  N  N  -13.734   3.233  26.409  ?  ?  ?  C21  9CV   2  
9CV  C20  C2   C  0  1  Y  N  N  -14.747   3.957  25.830  ?  ?  ?  C20  9CV   3  
9CV  C19  C3   C  0  1  Y  N  N  -14.430   4.879  24.848  ?  ?  ?  C19  9CV   4  
9CV  C22  C4   C  0  1  Y  N  N  -12.417   3.368  26.011  ?  ?  ?  C22  9CV   5  
9CV  O1   O1   O  0  1  N  N  N  -11.444   2.624  26.686  ?  ?  ?  O1   9CV   6  
9CV  C24  C5   C  0  1  Y  N  N  -10.307   2.074  26.080  ?  ?  ?  C24  9CV   7  
9CV  C29  C6   C  0  1  Y  N  N  -10.319   1.583  24.777  ?  ?  ?  C29  9CV   8  
9CV  C28  C7   C  0  1  Y  N  N   -9.169   1.005  24.261  ?  ?  ?  C28  9CV   9  
9CV  C27  C8   C  0  1  Y  N  N   -8.018   0.931  25.026  ?  ?  ?  C27  9CV  10  
9CV  C26  C9   C  0  1  Y  N  N   -8.022   1.399  26.327  ?  ?  ?  C26  9CV  11  
9CV  C25  C10  C  0  1  Y  N  N   -9.164   1.977  26.863  ?  ?  ?  C25  9CV  12  
9CV  C23  C11  C  0  1  Y  N  N  -12.111   4.320  25.047  ?  ?  ?  C23  9CV  13  
9CV  C18  C12  C  0  1  Y  N  N  -13.118   5.052  24.420  ?  ?  ?  C18  9CV  14  
9CV  C17  C13  C  0  1  N  N  N  -12.771   6.116  23.408  ?  ?  ?  C17  9CV  15  
9CV  N5   N1   N  0  1  N  N  N  -11.783   7.056  23.922  ?  ?  ?  N5   9CV  16  
9CV  C4   C14  C  0  1  Y  N  N  -12.040   7.985  24.928  ?  ?  ?  C4   9CV  17  
9CV  C3   C15  C  0  1  Y  N  N  -13.343   8.238  25.373  ?  ?  ?  C3   9CV  18  
9CV  C5   C16  C  0  1  Y  N  N  -10.964   8.726  25.462  ?  ?  ?  C5   9CV  19  
9CV  N1   N2   N  0  1  Y  N  N  -11.231   9.730  26.340  ?  ?  ?  N1   9CV  20  
9CV  C6   C17  C  0  1  Y  N  N  -12.473   9.909  26.813  ?  ?  ?  C6   9CV  21  
9CV  C2   C18  C  0  1  Y  N  N  -13.573   9.224  26.324  ?  ?  ?  C2   9CV  22  
9CV  C1   C19  C  0  1  N  N  N  -14.948   9.383  26.896  ?  ?  ?  C1   9CV  23  
9CV  O    O2   O  0  1  N  N  N  -15.768   8.467  26.811  ?  ?  ?  O    9CV  24  
9CV  N    N3   N  0  1  N  N  N  -15.213  10.523  27.536  ?  ?  ?  N    9CV  25  
9CV  C    C20  C  0  1  N  N  N  -16.484  10.755  28.200  ?  ?  ?  C    9CV  26  
9CV  N2   N4   N  0  1  N  N  N   -9.687   8.620  25.012  ?  ?  ?  N2   9CV  27  
9CV  C7   C21  C  0  1  N  N  N   -8.485   9.161  25.652  ?  ?  ?  C7   9CV  28  
9CV  C11  C22  C  0  1  N  N  N   -8.402   8.606  27.081  ?  ?  ?  C11  9CV  29  
9CV  C10  C23  C  0  1  N  N  N   -7.055   8.952  27.733  ?  ?  ?  C10  9CV  30  
9CV  N3   N5   N  0  1  N  N  N   -5.931   8.483  26.914  ?  ?  ?  N3   9CV  31  
9CV  C9   C24  C  0  1  N  N  N   -5.974   9.129  25.599  ?  ?  ?  C9   9CV  32  
9CV  C8   C25  C  0  1  N  N  N   -7.256   8.758  24.847  ?  ?  ?  C8   9CV  33  
9CV  C12  C26  C  0  1  Y  N  N   -5.327   7.240  27.066  ?  ?  ?  C12  9CV  34  
9CV  N4   N6   N  0  1  Y  N  N   -4.232   7.013  26.316  ?  ?  ?  N4   9CV  35  
9CV  C16  C27  C  0  1  Y  N  N   -3.643   5.808  26.414  ?  ?  ?  C16  9CV  36  
9CV  C15  C28  C  0  1  Y  N  N   -4.091   4.804  27.247  ?  ?  ?  C15  9CV  37  
9CV  C14  C29  C  0  1  Y  N  N   -5.230   5.034  27.987  ?  ?  ?  C14  9CV  38  
9CV  C13  C30  C  0  1  Y  N  N   -5.865   6.266  27.922  ?  ?  ?  C13  9CV  39  
9CV  H1   H1   H  0  1  N  N  N  -15.772   3.810  26.135  ?  ?  ?  H1   9CV  40  
9CV  H2   H2   H  0  1  N  N  N  -15.215   5.475  24.406  ?  ?  ?  H2   9CV  41  
9CV  H3   H3   H  0  1  N  N  N  -11.213   1.652  24.175  ?  ?  ?  H3   9CV  42  
9CV  H4   H4   H  0  1  N  N  N   -9.172   0.610  23.256  ?  ?  ?  H4   9CV  43  
9CV  H5   H5   H  0  1  N  N  N   -7.117   0.508  24.607  ?  ?  ?  H5   9CV  44  
9CV  H6   H6   H  0  1  N  N  N   -7.130   1.314  26.930  ?  ?  ?  H6   9CV  45  
9CV  H7   H7   H  0  1  N  N  N   -9.164   2.347  27.878  ?  ?  ?  H7   9CV  46  
9CV  H8   H8   H  0  1  N  N  N  -11.079   4.495  24.780  ?  ?  ?  H8   9CV  47  
9CV  H9   H9   H  0  1  N  N  N  -13.685   6.669  23.146  ?  ?  ?  H9   9CV  48  
9CV  H10  H10  H  0  1  N  N  N  -12.365   5.631  22.508  ?  ?  ?  H10  9CV  49  
9CV  H11  H11  H  0  1  N  N  N  -11.025   6.496  24.257  ?  ?  ?  H11  9CV  50  
9CV  H12  H12  H  0  1  N  N  N  -14.169   7.667  24.977  ?  ?  ?  H12  9CV  51  
9CV  H13  H13  H  0  1  N  N  N  -12.622  10.620  27.612  ?  ?  ?  H13  9CV  52  
9CV  H14  H14  H  0  1  N  N  N  -14.516  11.239  27.559  ?  ?  ?  H14  9CV  53  
9CV  H15  H15  H  0  1  N  N  N  -16.482  11.755  28.658  ?  ?  ?  H15  9CV  54  
9CV  H16  H16  H  0  1  N  N  N  -17.299  10.691  27.464  ?  ?  ?  H16  9CV  55  
9CV  H17  H17  H  0  1  N  N  N  -16.634   9.994  28.980  ?  ?  ?  H17  9CV  56  
9CV  H18  H18  H  0  1  N  N  N   -9.520   7.637  24.936  ?  ?  ?  H18  9CV  57  
9CV  H19  H19  H  0  1  N  N  N   -8.544  10.259  25.696  ?  ?  ?  H19  9CV  58  
9CV  H20  H20  H  0  1  N  N  N   -9.214   9.040  27.683  ?  ?  ?  H20  9CV  59  
9CV  H21  H21  H  0  1  N  N  N   -8.515   7.512  27.048  ?  ?  ?  H21  9CV  60  
9CV  H22  H22  H  0  1  N  N  N   -7.002   8.474  28.722  ?  ?  ?  H22  9CV  61  
9CV  H23  H23  H  0  1  N  N  N   -6.983  10.043  27.849  ?  ?  ?  H23  9CV  62  
9CV  H24  H24  H  0  1  N  N  N   -5.104   8.803  25.010  ?  ?  ?  H24  9CV  63  
9CV  H25  H25  H  0  1  N  N  N   -5.938  10.220  25.733  ?  ?  ?  H25  9CV  64  
9CV  H26  H26  H  0  1  N  N  N   -7.271   9.280  23.879  ?  ?  ?  H26  9CV  65  
9CV  H27  H27  H  0  1  N  N  N   -7.275   7.671  24.678  ?  ?  ?  H27  9CV  66  
9CV  H28  H28  H  0  1  N  N  N   -2.771   5.616  25.807  ?  ?  ?  H28  9CV  67  
9CV  H29  H29  H  0  1  N  N  N   -3.564   3.864  27.317  ?  ?  ?  H29  9CV  68  
9CV  H30  H30  H  0  1  N  N  N   -5.629   4.254  28.619  ?  ?  ?  H30  9CV  69  
9CV  H31  H31  H  0  1  N  N  N   -6.746   6.469  28.512  ?  ?  ?  H31  9CV  70  
#   #
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
9CV  C17  N5   SING  N  N   1  
9CV  C17  C18  SING  N  N   2  
9CV  N5   C4   SING  N  N   3  
9CV  C28  C29  DOUB  Y  N   4  
9CV  C28  C27  SING  Y  N   5  
9CV  C18  C19  DOUB  Y  N   6  
9CV  C18  C23  SING  Y  N   7  
9CV  C29  C24  SING  Y  N   8  
9CV  C8   C9   SING  N  N   9  
9CV  C8   C7   SING  N  N  10  
9CV  C19  C20  SING  Y  N  11  
9CV  C4   C3   DOUB  Y  N  12  
9CV  C4   C5   SING  Y  N  13  
9CV  N2   C5   SING  N  N  14  
9CV  N2   C7   SING  N  N  15  
9CV  C27  C26  DOUB  Y  N  16  
9CV  C23  C22  DOUB  Y  N  17  
9CV  C3   C2   SING  Y  N  18  
9CV  C5   N1   DOUB  Y  N  19  
9CV  C9   N3   SING  N  N  20  
9CV  C7   C11  SING  N  N  21  
9CV  C20  C21  DOUB  Y  N  22  
9CV  C22  C21  SING  Y  N  23  
9CV  C22  O1   SING  N  N  24  
9CV  C24  O1   SING  N  N  25  
9CV  C24  C25  DOUB  Y  N  26  
9CV  N4   C16  DOUB  Y  N  27  
9CV  N4   C12  SING  Y  N  28  
9CV  C2   C6   DOUB  Y  N  29  
9CV  C2   C1   SING  N  N  30  
9CV  C26  C25  SING  Y  N  31  
9CV  N1   C6   SING  Y  N  32  
9CV  C21  F    SING  N  N  33  
9CV  C16  C15  SING  Y  N  34  
9CV  O    C1   DOUB  N  N  35  
9CV  C1   N    SING  N  N  36  
9CV  N3   C12  SING  N  N  37  
9CV  N3   C10  SING  N  N  38  
9CV  C12  C13  DOUB  Y  N  39  
9CV  C11  C10  SING  N  N  40  
9CV  C15  C14  DOUB  Y  N  41  
9CV  N    C    SING  N  N  42  
9CV  C13  C14  SING  Y  N  43  
9CV  C20  H1   SING  N  N  44  
9CV  C19  H2   SING  N  N  45  
9CV  C29  H3   SING  N  N  46  
9CV  C28  H4   SING  N  N  47  
9CV  C27  H5   SING  N  N  48  
9CV  C26  H6   SING  N  N  49  
9CV  C25  H7   SING  N  N  50  
9CV  C23  H8   SING  N  N  51  
9CV  C17  H9   SING  N  N  52  
9CV  C17  H10  SING  N  N  53  
9CV  N5   H11  SING  N  N  54  
9CV  C3   H12  SING  N  N  55  
9CV  C6   H13  SING  N  N  56  
9CV  N    H14  SING  N  N  57  
9CV  C    H15  SING  N  N  58  
9CV  C    H16  SING  N  N  59  
9CV  C    H17  SING  N  N  60  
9CV  N2   H18  SING  N  N  61  
9CV  C7   H19  SING  N  N  62  
9CV  C11  H20  SING  N  N  63  
9CV  C11  H21  SING  N  N  64  
9CV  C10  H22  SING  N  N  65  
9CV  C10  H23  SING  N  N  66  
9CV  C9   H24  SING  N  N  67  
9CV  C9   H25  SING  N  N  68  
9CV  C8   H26  SING  N  N  69  
9CV  C8   H27  SING  N  N  70  
9CV  C16  H28  SING  N  N  71  
9CV  C15  H29  SING  N  N  72  
9CV  C14  H30  SING  N  N  73  
9CV  C13  H31  SING  N  N  74  
#   #
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
9CV  InChI             InChI                 1.03   "InChI=1S/C30H31FN6O2/c1-32-30(38)22-18-26(34-19-21-10-11-25(31)27(17-21)39-24-7-3-2-4-8-24)29(35-20-22)36-23-12-15-37(16-13-23)28-9-5-6-14-33-28/h2-11,14,17-18,20,23,34H,12-13,15-16,19H2,1H3,(H,32,38)(H,35,36)"  
9CV  InChIKey          InChI                 1.03   DAYAIOIYCDOBQR-UHFFFAOYSA-N  
9CV  SMILES_CANONICAL  CACTVS                3.385  "CNC(=O)c1cnc(NC2CCN(CC2)c3ccccn3)c(NCc4ccc(F)c(Oc5ccccc5)c4)c1"  
9CV  SMILES            CACTVS                3.385  "CNC(=O)c1cnc(NC2CCN(CC2)c3ccccn3)c(NCc4ccc(F)c(Oc5ccccc5)c4)c1"  
9CV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.5  "CNC(=O)c1cc(c(nc1)NC2CCN(CC2)c3ccccn3)NCc4ccc(c(c4)Oc5ccccc5)F"  
9CV  SMILES            "OpenEye OEToolkits"  2.0.5  "CNC(=O)c1cc(c(nc1)NC2CCN(CC2)c3ccccn3)NCc4ccc(c(c4)Oc5ccccc5)F"  
#
_pdbx_chem_comp_identifier.comp_id          9CV
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.5
_pdbx_chem_comp_identifier.identifier       "5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-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
9CV  "Create component"  2016-03-24  EBI   
9CV  "Initial release"   2016-11-30  RCSB  
##
