data_BG0
#

_chem_comp.id                                   BG0
_chem_comp.name                                 "(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-1-benzopyran-3-carbonitrile"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H17 Br N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-31
_chem_comp.pdbx_modified_date                   2019-03-08
_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                       417.257
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BG0
_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       6JCJ
_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
BG0  C01  C1   C   0  1  N  N  N  -12.741  -67.547  41.772  -3.028   3.051  -2.569  C01   BG0   1  
BG0  O02  O1   O   0  1  N  N  N  -13.340  -67.449  40.506  -3.419   1.806  -1.986  O02   BG0   2  
BG0  C03  C2   C   0  1  Y  N  N  -14.736  -67.326  40.378  -2.485   1.149  -1.247  C03   BG0   3  
BG0  C04  C3   C   0  1  Y  N  N  -15.639  -67.143  41.429  -1.220   1.691  -1.087  C04   BG0   4  
BG0  C05  C4   C   0  1  Y  N  N  -16.987  -67.040  41.146  -0.271   1.022  -0.336  C05   BG0   5  
BG0  C06  C5   C   0  1  N  N  R  -18.070  -66.839  42.216   1.104   1.613  -0.163  C06   BG0   6  
BG0  C07  C6   C   0  1  N  N  N  -18.544  -68.191  42.620   1.367   1.844   1.298  C07   BG0   7  
BG0  C08  C7   C   0  1  N  N  N  -18.934  -69.212  41.586   0.762   2.965   1.951  C08   BG0   8  
BG0  N09  N1   N   0  1  N  N  N  -19.215  -70.015  40.845   0.282   3.855   2.470  N09   BG0   9  
BG0  C10  C8   C   0  1  N  N  N  -18.426  -68.662  44.020   2.164   1.012   2.010  C10   BG0  10  
BG0  N11  N2   N   0  1  N  N  N  -19.249  -69.772  44.425   2.371   1.266   3.343  N11   BG0  11  
BG0  O12  O2   O   0  1  N  N  N  -18.260  -67.709  45.015   2.758  -0.055   1.450  O12   BG0  12  
BG0  C13  C9   C   0  1  Y  N  N  -17.658  -66.453  44.692   2.904  -0.118   0.103  C13   BG0  13  
BG0  C14  C10  C   0  1  Y  N  N  -17.193  -65.726  45.782   3.847  -0.987  -0.442  C14   BG0  14  
BG0  N15  N3   N   0  1  N  N  N  -17.359  -66.285  47.101   4.633  -1.787   0.401  N15   BG0  15  
BG0  C16  C11  C   0  1  Y  N  N  -16.600  -64.490  45.601   4.007  -1.062  -1.822  C16   BG0  16  
BG0  N17  N4   N   0  1  N  N  N  -16.120  -63.741  46.743   4.954  -1.935  -2.373  N17   BG0  17  
BG0  C18  C12  C   0  1  Y  N  N  -16.472  -63.989  44.288   3.227  -0.269  -2.651  C18   BG0  18  
BG0  C19  C13  C   0  1  Y  N  N  -16.936  -64.737  43.195   2.293   0.591  -2.106  C19   BG0  19  
BG0  C20  C14  C   0  1  Y  N  N  -17.536  -65.985  43.398   2.129   0.669  -0.734  C20   BG0  20  
BG0  C21  C15  C   0  1  Y  N  N  -17.443  -67.114  39.851  -0.581  -0.187   0.257  C21   BG0  21  
BG0  C22  C16  C   0  1  Y  N  N  -16.566  -67.287  38.807  -1.842  -0.734   0.101  C22   BG0  22  
BG0  BR   BR1  BR  0  0  N  N  N  -17.225  -67.408  36.955  -2.265  -2.385   0.920  BR23  BG0  23  
BG0  C24  C17  C   0  1  Y  N  N  -15.225  -67.391  39.106  -2.800  -0.065  -0.646  C24   BG0  24  
BG0  O25  O3   O   0  1  N  N  N  -14.324  -67.560  38.093  -4.041  -0.601  -0.800  O25   BG0  25  
BG0  C26  C18  C   0  1  N  N  N  -14.245  -66.469  37.224  -5.025  -0.248   0.174  C26   BG0  26  
BG0  H1   H1   H   0  1  N  N  N  -11.651  -67.635  41.656  -2.736   3.745  -1.781  H1    BG0  27  
BG0  H2   H2   H   0  1  N  N  N  -12.976  -66.647  42.359  -2.185   2.888  -3.240  H2    BG0  28  
BG0  H3   H3   H   0  1  N  N  N  -13.127  -68.436  42.293  -3.864   3.468  -3.130  H3    BG0  29  
BG0  H5   H5   H   0  1  N  N  N  -18.908  -66.294  41.756   1.158   2.564  -0.694  H5    BG0  30  
BG0  H8   H8   H   0  1  N  N  N  -19.549  -69.638  45.369   1.948   2.032   3.762  H8    BG0  31  
BG0  H9   H9   H   0  1  N  N  N  -20.048  -69.830  43.826   2.939   0.679   3.866  H9    BG0  32  
BG0  H11  H11  H   0  1  N  N  N  -16.980  -65.656  47.780   4.521  -1.735   1.363  H11   BG0  33  
BG0  H12  H12  H   0  1  N  N  N  -18.332  -66.426  47.283   5.289  -2.392   0.022  H12   BG0  34  
BG0  H13  H13  H   0  1  N  N  N  -16.300  -64.257  47.580   5.498  -2.489  -1.792  H13   BG0  35  
BG0  H14  H14  H   0  1  N  N  N  -15.136  -63.587  46.651   5.064  -1.986  -3.336  H14   BG0  36  
BG0  H15  H15  H   0  1  N  N  N  -16.014  -63.025  44.123   3.349  -0.324  -3.723  H15   BG0  37  
BG0  H16  H16  H   0  1  N  N  N  -16.830  -64.348  42.193   1.687   1.207  -2.755  H16   BG0  38  
BG0  H17  H17  H   0  1  N  N  N  -18.502  -67.035  39.652   0.163  -0.707   0.842  H17   BG0  39  
BG0  H18  H18  H   0  1  N  N  N  -13.503  -66.678  36.439  -4.689  -0.566   1.161  H18   BG0  40  
BG0  H19  H19  H   0  1  N  N  N  -15.228  -66.296  36.762  -5.170   0.832   0.169  H19   BG0  41  
BG0  H20  H20  H   0  1  N  N  N  -13.942  -65.574  37.786  -5.967  -0.742  -0.066  H20   BG0  42  
BG0  H7   H7   H   0  1  N  N  N  -15.288  -67.083  42.448  -0.974   2.636  -1.550  H7    BG0  43  
#   #
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
BG0  BR   C22  SING  N  N   1  
BG0  C26  O25  SING  N  N   2  
BG0  O25  C24  SING  N  N   3  
BG0  C22  C24  SING  Y  N   4  
BG0  C22  C21  DOUB  Y  N   5  
BG0  C24  C03  DOUB  Y  N   6  
BG0  C21  C05  SING  Y  N   7  
BG0  C03  O02  SING  N  N   8  
BG0  C03  C04  SING  Y  N   9  
BG0  O02  C01  SING  N  N  10  
BG0  N09  C08  TRIP  N  N  11  
BG0  C05  C04  DOUB  Y  N  12  
BG0  C05  C06  SING  N  N  13  
BG0  C08  C07  SING  N  N  14  
BG0  C06  C07  SING  N  N  15  
BG0  C06  C20  SING  N  N  16  
BG0  C07  C10  DOUB  N  N  17  
BG0  C19  C20  DOUB  Y  N  18  
BG0  C19  C18  SING  Y  N  19  
BG0  C20  C13  SING  Y  N  20  
BG0  C10  N11  SING  N  N  21  
BG0  C10  O12  SING  N  N  22  
BG0  C18  C16  DOUB  Y  N  23  
BG0  C13  O12  SING  N  N  24  
BG0  C13  C14  DOUB  Y  N  25  
BG0  C16  C14  SING  Y  N  26  
BG0  C16  N17  SING  N  N  27  
BG0  C14  N15  SING  N  N  28  
BG0  C01  H1   SING  N  N  29  
BG0  C01  H2   SING  N  N  30  
BG0  C01  H3   SING  N  N  31  
BG0  C06  H5   SING  N  N  32  
BG0  N11  H8   SING  N  N  33  
BG0  N11  H9   SING  N  N  34  
BG0  N15  H11  SING  N  N  35  
BG0  N15  H12  SING  N  N  36  
BG0  N17  H13  SING  N  N  37  
BG0  N17  H14  SING  N  N  38  
BG0  C18  H15  SING  N  N  39  
BG0  C19  H16  SING  N  N  40  
BG0  C21  H17  SING  N  N  41  
BG0  C26  H18  SING  N  N  42  
BG0  C26  H19  SING  N  N  43  
BG0  C26  H20  SING  N  N  44  
BG0  C04  H7   SING  N  N  45  
#   #
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
BG0  SMILES            ACDLabs               12.01  "COc3cc(C1C(=C(N)Oc2c(N)c(N)ccc12)C#N)cc(c3OC)Br"  
BG0  InChI             InChI                 1.03   "InChI=1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1"  
BG0  InChIKey          InChI                 1.03   JXONINOYTKKXQQ-CQSZACIVSA-N  
BG0  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(cc(Br)c1OC)[C@@H]2c3ccc(N)c(N)c3OC(=C2C#N)N"  
BG0  SMILES            CACTVS                3.385  "COc1cc(cc(Br)c1OC)[CH]2c3ccc(N)c(N)c3OC(=C2C#N)N"  
BG0  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COc1cc(cc(c1OC)Br)[C@@H]2c3ccc(c(c3OC(=C2C#N)N)N)N"  
BG0  SMILES            "OpenEye OEToolkits"  2.0.6  "COc1cc(cc(c1OC)Br)C2c3ccc(c(c3OC(=C2C#N)N)N)N"  
#   #
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
BG0  "SYSTEMATIC NAME"  ACDLabs               12.01  "(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-1-benzopyran-3-carbonitrile"  
BG0  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(4~{R})-2,7,8-tris(azanyl)-4-(3-bromanyl-4,5-dimethoxy-phenyl)-4~{H}-chromene-3-carbonitrile"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BG0  "Create component"  2019-01-31  PDBJ  
BG0  "Initial release"   2019-03-13  RCSB  
##
