data_GC6
#

_chem_comp.id                                   GC6
_chem_comp.name                                 "[(3R)-3-azanylpiperidin-1-yl]-[1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indol-3-yl]methanone"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H30 N6 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-18
_chem_comp.pdbx_modified_date                   2021-08-06
_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                       458.555
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GC6
_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       7CP3
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
GC6  C10  C1   C  0  1  N  N  N  -33.815  14.838  -12.257  -3.602  -1.060  -0.959  C10  GC6   1  
GC6  N12  N1   N  0  1  N  N  N  -34.231  14.566  -10.874  -4.698  -0.738  -0.243  N12  GC6   2  
GC6  C13  C2   C  0  1  N  N  N  -34.354  13.172  -10.322  -4.635   0.301   0.794  C13  GC6   3  
GC6  C15  C3   C  0  1  N  N  N  -35.970  13.925   -8.586  -6.569  -0.853   1.874  C15  GC6   4  
GC6  C20  C4   C  0  1  Y  N  N  -30.898  13.817  -13.284  -0.456  -2.121  -0.840  C20  GC6   5  
GC6  C21  C5   C  0  1  Y  N  N  -29.774  13.223  -13.865   0.894  -2.307  -0.766  C21  GC6   6  
GC6  C22  C6   C  0  1  Y  N  N  -29.894  12.190  -14.793   1.748  -1.213  -0.587  C22  GC6   7  
GC6  C24  C7   C  0  1  N  N  N  -27.667  11.037  -15.895   4.324  -1.588  -0.447  C24  GC6   8  
GC6  C28  C8   C  0  1  N  N  N  -25.583   8.087  -17.158   5.987   0.193   1.124  C28  GC6   9  
GC6  C2   C9   C  0  1  Y  N  N  -35.901   9.960  -16.274   1.278   4.165  -0.020  C2   GC6  10  
GC6  C4   C10  C  0  1  Y  N  N  -33.918   9.480  -17.278  -0.852   5.042  -0.091  C4   GC6  11  
GC6  C5   C11  C  0  1  Y  N  N  -33.316  10.422  -16.463  -1.362   3.769  -0.269  C5   GC6  12  
GC6  C6   C12  C  0  1  Y  N  N  -34.084  11.107  -15.558  -0.472   2.697  -0.321  C6   GC6  13  
GC6  C8   C13  C  0  1  Y  N  N  -34.321  12.854  -13.987  -2.249   1.056  -0.634  C8   GC6  14  
GC6  C9   C14  C  0  1  Y  N  N  -33.468  13.704  -13.264  -2.360  -0.294  -0.786  C9   GC6  15  
GC6  C14  C15  C  0  1  N  N  N  -35.729  12.947   -9.662  -5.169  -0.281   2.107  C14  GC6  16  
GC6  C16  C16  C  0  1  N  N  R  -35.868  15.324   -9.071  -6.501  -1.980   0.834  C16  GC6  17  
GC6  C18  C17  C  0  1  N  N  N  -34.560  15.597   -9.848  -5.979  -1.413  -0.490  C18  GC6  18  
GC6  C19  C18  C  0  1  Y  N  N  -32.160  13.310  -13.680  -0.989  -0.836  -0.743  C19  GC6  19  
GC6  C23  C19  C  0  1  N  N  N  -28.640  11.545  -15.410   3.164  -1.419  -0.510  C23  GC6  20  
GC6  C25  C20  C  0  1  N  N  N  -26.409  10.388  -16.516   5.778  -1.800  -0.368  C25  GC6  21  
GC6  C27  C21  C  0  1  N  N  N  -26.655   8.876  -16.430   6.480  -0.454  -0.172  C27  GC6  22  
GC6  C29  C22  C  0  1  N  N  N  -25.535   8.504  -18.612   6.306  -0.725   2.306  C29  GC6  23  
GC6  C30  C23  C  0  1  N  N  N  -25.250  10.003  -18.710   5.604  -2.070   2.110  C30  GC6  24  
GC6  C31  C24  C  0  1  N  N  N  -26.265  10.852  -17.946   6.096  -2.718   0.814  C31  GC6  25  
GC6  C32  C25  C  0  1  Y  N  N  -31.152  11.713  -15.145   1.229   0.074  -0.484  C32  GC6  26  
GC6  C33  C26  C  0  1  Y  N  N  -32.273  12.329  -14.549  -0.142   0.270  -0.563  C33  GC6  27  
GC6  N1   N2   N  0  1  N  N  N  -37.334   9.723  -16.142   2.640   4.376   0.110  N1   GC6  28  
GC6  N3   N3   N  0  1  Y  N  N  -35.215   9.283  -17.146   0.457   5.204   0.028  N3   GC6  29  
GC6  N7   N4   N  0  1  Y  N  N  -33.589  12.039  -14.744  -0.942   1.397  -0.499  N7   GC6  30  
GC6  N17  N5   N  0  1  N  N  N  -35.908  16.209   -7.921  -7.842  -2.545   0.634  N17  GC6  31  
GC6  N34  N6   N  0  1  Y  N  N  -35.370  10.861  -15.490   0.829   2.932  -0.194  N34  GC6  32  
GC6  O11  O1   O  0  1  N  N  N  -33.735  15.944  -12.589  -3.640  -1.989  -1.744  O11  GC6  33  
GC6  O26  O2   O  0  1  N  N  N  -25.295  10.737  -15.779   6.238  -2.405  -1.578  O26  GC6  34  
GC6  H1   H1   H  0  1  N  N  N  -34.228  12.450  -11.142  -3.602   0.621   0.930  H1   GC6  35  
GC6  H2   H2   H  0  1  N  N  N  -33.566  13.014   -9.571  -5.247   1.153   0.496  H2   GC6  36  
GC6  H3   H3   H  0  1  N  N  N  -36.979  13.763   -8.179  -6.962  -1.246   2.813  H3   GC6  37  
GC6  H4   H4   H  0  1  N  N  N  -35.225  13.770   -7.792  -7.227  -0.066   1.507  H4   GC6  38  
GC6  H5   H5   H  0  1  N  N  N  -30.809  14.622  -12.569  -1.112  -2.969  -0.979  H5   GC6  39  
GC6  H6   H6   H  0  1  N  N  N  -28.790  13.572  -13.589   1.304  -3.303  -0.846  H6   GC6  40  
GC6  H7   H7   H  0  1  N  N  N  -25.813   7.013  -17.094   6.487   1.152   1.263  H7   GC6  41  
GC6  H8   H8   H  0  1  N  N  N  -24.606   8.281  -16.690   4.910   0.350   1.065  H8   GC6  42  
GC6  H9   H9   H  0  1  N  N  N  -33.342   8.922  -18.002  -1.514   5.895  -0.051  H9   GC6  43  
GC6  H10  H10  H  0  1  N  N  N  -32.256  10.615  -16.539  -2.426   3.610  -0.369  H10  GC6  44  
GC6  H11  H11  H  0  1  N  N  N  -35.400  12.860  -13.937  -3.077   1.749  -0.621  H11  GC6  45  
GC6  H12  H12  H  0  1  N  N  N  -36.515  13.052  -10.425  -4.504  -1.073   2.451  H12  GC6  46  
GC6  H13  H13  H  0  1  N  N  N  -35.762  11.932   -9.239  -5.218   0.506   2.860  H13  GC6  47  
GC6  H14  H14  H  0  1  N  N  N  -36.718  15.540   -9.734  -5.826  -2.760   1.186  H14  GC6  48  
GC6  H15  H15  H  0  1  N  N  N  -33.732  15.640   -9.125  -6.698  -0.698  -0.891  H15  GC6  49  
GC6  H16  H16  H  0  1  N  N  N  -34.656  16.569  -10.354  -5.832  -2.225  -1.202  H16  GC6  50  
GC6  H17  H17  H  0  1  N  N  N  -27.632   8.648  -16.881   6.253   0.200  -1.014  H17  GC6  51  
GC6  H18  H18  H  0  1  N  N  N  -26.661   8.576  -15.372   7.557  -0.611  -0.113  H18  GC6  52  
GC6  H19  H19  H  0  1  N  N  N  -26.502   8.284  -19.087   7.383  -0.881   2.364  H19  GC6  53  
GC6  H20  H20  H  0  1  N  N  N  -24.738   7.946  -19.126   5.955  -0.263   3.229  H20  GC6  54  
GC6  H21  H21  H  0  1  N  N  N  -24.249  10.198  -18.298   5.831  -2.724   2.952  H21  GC6  55  
GC6  H22  H22  H  0  1  N  N  N  -25.274  10.296  -19.770   4.527  -1.913   2.051  H22  GC6  56  
GC6  H23  H23  H  0  1  N  N  N  -25.930  11.900  -17.950   5.597  -3.676   0.674  H23  GC6  57  
GC6  H24  H24  H  0  1  N  N  N  -27.242  10.778  -18.446   7.174  -2.875   0.873  H24  GC6  58  
GC6  H25  H25  H  0  1  N  N  N  -31.267  10.901  -15.848   1.891   0.917  -0.345  H25  GC6  59  
GC6  H26  H26  H  0  1  N  N  N  -37.617   9.017  -16.791   3.252   3.624   0.072  H26  GC6  60  
GC6  H27  H27  H  0  1  N  N  N  -37.537   9.421  -15.211   2.982   5.274   0.237  H27  GC6  61  
GC6  H28  H28  H  0  1  N  N  N  -36.749  16.047   -7.404  -7.823  -3.289  -0.047  H28  GC6  62  
GC6  H29  H29  H  0  1  N  N  N  -35.117  16.030   -7.335  -8.234  -2.864   1.508  H29  GC6  63  
GC6  H31  H31  H  0  1  N  N  N  -25.401  10.439  -14.883   5.834  -3.263  -1.767  H31  GC6  64  
#   #
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
GC6  C30  C29  SING  N  N   1  
GC6  C30  C31  SING  N  N   2  
GC6  C29  C28  SING  N  N   3  
GC6  C31  C25  SING  N  N   4  
GC6  C4   N3   DOUB  Y  N   5  
GC6  C4   C5   SING  Y  N   6  
GC6  C28  C27  SING  N  N   7  
GC6  N3   C2   SING  Y  N   8  
GC6  C25  C27  SING  N  N   9  
GC6  C25  C24  SING  N  N  10  
GC6  C25  O26  SING  N  N  11  
GC6  C5   C6   DOUB  Y  N  12  
GC6  C2   N1   SING  N  N  13  
GC6  C2   N34  DOUB  Y  N  14  
GC6  C24  C23  TRIP  N  N  15  
GC6  C6   N34  SING  Y  N  16  
GC6  C6   N7   SING  N  N  17  
GC6  C23  C22  SING  N  N  18  
GC6  C32  C22  DOUB  Y  N  19  
GC6  C32  C33  SING  Y  N  20  
GC6  C22  C21  SING  Y  N  21  
GC6  N7   C33  SING  Y  N  22  
GC6  N7   C8   SING  Y  N  23  
GC6  C33  C19  DOUB  Y  N  24  
GC6  C8   C9   DOUB  Y  N  25  
GC6  C21  C20  DOUB  Y  N  26  
GC6  C19  C20  SING  Y  N  27  
GC6  C19  C9   SING  Y  N  28  
GC6  C9   C10  SING  N  N  29  
GC6  O11  C10  DOUB  N  N  30  
GC6  C10  N12  SING  N  N  31  
GC6  N12  C13  SING  N  N  32  
GC6  N12  C18  SING  N  N  33  
GC6  C13  C14  SING  N  N  34  
GC6  C18  C16  SING  N  N  35  
GC6  C14  C15  SING  N  N  36  
GC6  C16  C15  SING  N  N  37  
GC6  C16  N17  SING  N  N  38  
GC6  C13  H1   SING  N  N  39  
GC6  C13  H2   SING  N  N  40  
GC6  C15  H3   SING  N  N  41  
GC6  C15  H4   SING  N  N  42  
GC6  C20  H5   SING  N  N  43  
GC6  C21  H6   SING  N  N  44  
GC6  C28  H7   SING  N  N  45  
GC6  C28  H8   SING  N  N  46  
GC6  C4   H9   SING  N  N  47  
GC6  C5   H10  SING  N  N  48  
GC6  C8   H11  SING  N  N  49  
GC6  C14  H12  SING  N  N  50  
GC6  C14  H13  SING  N  N  51  
GC6  C16  H14  SING  N  N  52  
GC6  C18  H15  SING  N  N  53  
GC6  C18  H16  SING  N  N  54  
GC6  C27  H17  SING  N  N  55  
GC6  C27  H18  SING  N  N  56  
GC6  C29  H19  SING  N  N  57  
GC6  C29  H20  SING  N  N  58  
GC6  C30  H21  SING  N  N  59  
GC6  C30  H22  SING  N  N  60  
GC6  C31  H23  SING  N  N  61  
GC6  C31  H24  SING  N  N  62  
GC6  C32  H25  SING  N  N  63  
GC6  N1   H26  SING  N  N  64  
GC6  N1   H27  SING  N  N  65  
GC6  N17  H28  SING  N  N  66  
GC6  N17  H29  SING  N  N  67  
GC6  O26  H31  SING  N  N  68  
#   #
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
GC6  InChI             InChI                 1.03   "InChI=1S/C26H30N6O2/c27-19-5-4-14-31(16-19)24(33)21-17-32(23-9-13-29-25(28)30-23)22-15-18(6-7-20(21)22)8-12-26(34)10-2-1-3-11-26/h6-7,9,13,15,17,19,34H,1-5,10-11,14,16,27H2,(H2,28,29,30)/t19-/m1/s1"  
GC6  InChIKey          InChI                 1.03   DADSGHOHYQROCR-LJQANCHMSA-N  
GC6  SMILES_CANONICAL  CACTVS                3.385  "N[C@@H]1CCCN(C1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5"  
GC6  SMILES            CACTVS                3.385  "N[CH]1CCCN(C1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5"  
GC6  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N4CCC[C@H](C4)N)c5ccnc(n5)N"  
GC6  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N4CCCC(C4)N)c5ccnc(n5)N"  
#
_pdbx_chem_comp_identifier.comp_id          GC6
_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       "[(3~{R})-3-azanylpiperidin-1-yl]-[1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indol-3-yl]methanone"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GC6  "Create component"  2020-08-18  PDBJ  
GC6  "Initial release"   2021-08-11  RCSB  
##
