data_NG8
#

_chem_comp.id                                   NG8
_chem_comp.name                                 "3-[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]-~{N}-ethyl-propanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H21 B F2 N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   -1
_chem_comp.pdbx_initial_date                    2019-11-29
_chem_comp.pdbx_modified_date                   2020-02-28
_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                       320.165
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NG8
_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       6TKA
_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
NG8  C1   C1   C   0  1  N  N  N  -22.732  -36.369  -11.793   5.616  -0.055  -1.304  C1   NG8   1  
NG8  C2   C2   C   0  1  Y  N  N  -21.855  -35.660  -12.779   4.339  -0.604  -0.722  C2   NG8   2  
NG8  C3   C3   C   0  1  Y  N  N  -22.268  -34.999  -13.903   4.049  -1.961  -0.475  C3   NG8   3  
NG8  C4   C4   C   0  1  Y  N  N  -21.144  -34.754  -14.667   2.809  -2.020   0.053  C4   NG8   4  
NG8  C5   C5   C   0  1  N  N  N  -21.101  -34.216  -16.067   2.088  -3.275   0.473  C5   NG8   5  
NG8  N1   N1   N   0  1  Y  N  N  -20.046  -35.085  -13.939   2.322  -0.752   0.140  N1   NG8   6  
NG8  C6   C6   C   0  1  Y  N  N  -20.464  -35.580  -12.728   3.267   0.113  -0.337  C6   NG8   7  
NG8  C7   C7   C   0  1  N  N  N  -19.555  -35.966  -11.751   3.115   1.613  -0.407  C7   NG8   8  
NG8  C8   C8   C   0  1  Y  N  N  -18.171  -35.777  -11.917   1.663   1.959  -0.184  C8   NG8   9  
NG8  C9   C9   C   0  1  Y  N  N  -17.096  -35.944  -11.039   1.077   3.150  -0.412  C9   NG8  10  
NG8  C10  C10  C   0  1  Y  N  N  -15.956  -35.598  -11.724  -0.283   3.023  -0.067  C10  NG8  11  
NG8  C11  C11  C   0  1  Y  N  N  -16.321  -35.232  -13.027  -0.477   1.757   0.358  C11  NG8  12  
NG8  C12  C12  C   0  1  N  N  N  -15.383  -34.818  -14.118  -1.784   1.174   0.829  C12  NG8  13  
NG8  C13  C13  C   0  1  N  N  N  -13.913  -35.226  -13.856  -2.587   0.682  -0.377  C13  NG8  14  
NG8  C14  C14  C   0  1  N  N  N  -13.642  -36.725  -13.707  -3.894   0.098   0.094  C14  NG8  15  
NG8  O1   O1   O   0  1  N  N  N  -14.186  -37.560  -14.433  -4.158   0.078   1.278  O1   NG8  16  
NG8  N2   N2   N   0  1  N  N  N  -12.769  -37.098  -12.751  -4.770  -0.401  -0.800  N2   NG8  17  
NG8  C15  C15  C   0  1  N  N  N  -11.983  -38.332  -12.746  -6.041  -0.968  -0.342  C15  NG8  18  
NG8  C16  C16  C   0  1  N  N  N  -10.485  -38.082  -12.909  -6.844  -1.460  -1.548  C16  NG8  19  
NG8  N6   N3   N   0  1  Y  N  N  -17.670  -35.333  -13.144   0.712   1.098   0.289  N6   NG8  20  
NG8  B1   B1   B  -1  1  N  N  N  -18.556  -35.048  -14.392   0.966  -0.345   0.674  B1   NG8  21  
NG8  F1   F1   F   0  1  N  N  N  -18.348  -36.050  -15.331  -0.003  -1.143   0.124  F1   NG8  22  
NG8  F2   F2   F   0  1  N  N  N  -18.244  -33.808  -14.948   0.951  -0.470   2.038  F2   NG8  23  
NG8  H3   H1   H   0  1  N  N  N  -22.866  -37.415  -12.106   6.319   0.160  -0.499  H3   NG8  24  
NG8  H1   H2   H   0  1  N  N  N  -22.262  -36.342  -10.799   6.052  -0.791  -1.980  H1   NG8  25  
NG8  H2   H3   H   0  1  N  N  N  -23.712  -35.871  -11.749   5.401   0.861  -1.854  H2   NG8  26  
NG8  H4   H4   H   0  1  N  N  N  -23.283  -34.721  -14.147   4.701  -2.799  -0.673  H4   NG8  27  
NG8  H5   H5   H   0  1  N  N  N  -21.134  -35.051  -16.782   1.516  -3.664  -0.369  H5   NG8  28  
NG8  H6   H6   H   0  1  N  N  N  -21.966  -33.557  -16.233   2.814  -4.021   0.796  H6   NG8  29  
NG8  H7   H7   H   0  1  N  N  N  -20.172  -33.645  -16.212   1.411  -3.046   1.296  H7   NG8  30  
NG8  H8   H8   H   0  1  N  N  N  -19.834  -35.423  -10.836   3.725   2.079   0.367  H8   NG8  31  
NG8  H20  H9   H   0  1  N  N  N  -19.704  -37.045  -11.598   3.432   1.968  -1.387  H20  NG8  32  
NG8  H9   H10  H   0  1  N  N  N  -17.151  -36.282  -10.015   1.561   4.038  -0.789  H9   NG8  33  
NG8  H10  H11  H   0  1  N  N  N  -14.952  -35.607  -11.327  -1.034   3.797  -0.132  H10  NG8  34  
NG8  H12  H12  H   0  1  N  N  N  -15.428  -33.724  -14.219  -1.588   0.338   1.500  H12  NG8  35  
NG8  H11  H13  H   0  1  N  N  N  -15.712  -35.287  -15.057  -2.354   1.938   1.357  H11  NG8  36  
NG8  H13  H14  H   0  1  N  N  N  -13.308  -34.858  -14.698  -2.783   1.518  -1.048  H13  NG8  37  
NG8  H14  H15  H   0  1  N  N  N  -13.589  -34.733  -12.928  -2.017  -0.083  -0.905  H14  NG8  38  
NG8  H15  H16  H   0  1  N  N  N  -12.648  -36.477  -11.977  -4.560  -0.385  -1.747  H15  NG8  39  
NG8  H17  H17  H   0  1  N  N  N  -12.325  -38.969  -13.575  -5.845  -1.804   0.329  H17  NG8  40  
NG8  H16  H18  H   0  1  N  N  N  -12.150  -38.851  -11.791  -6.611  -0.204   0.186  H16  NG8  41  
NG8  H18  H19  H   0  1  N  N  N   -9.949  -39.043  -12.898  -6.274  -2.224  -2.077  H18  NG8  42  
NG8  H19  H20  H   0  1  N  N  N  -10.301  -37.571  -13.865  -7.789  -1.882  -1.208  H19  NG8  43  
NG8  H21  H21  H   0  1  N  N  N  -10.126  -37.452  -12.081  -7.040  -0.624  -2.220  H21  NG8  44  
#   #
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
NG8  C5   C4   SING  N  N   1  
NG8  F1   B1   SING  N  N   2  
NG8  F2   B1   SING  N  N   3  
NG8  C4   N1   SING  Y  N   4  
NG8  C4   C3   DOUB  Y  N   5  
NG8  O1   C14  DOUB  N  N   6  
NG8  B1   N1   SING  N  N   7  
NG8  B1   N6   SING  N  N   8  
NG8  C12  C13  SING  N  N   9  
NG8  C12  C11  SING  N  N  10  
NG8  N1   C6   SING  Y  N  11  
NG8  C3   C2   SING  Y  N  12  
NG8  C13  C14  SING  N  N  13  
NG8  C14  N2   SING  N  N  14  
NG8  N6   C11  SING  Y  N  15  
NG8  N6   C8   SING  Y  N  16  
NG8  C11  C10  DOUB  Y  N  17  
NG8  C16  C15  SING  N  N  18  
NG8  C2   C6   DOUB  Y  N  19  
NG8  C2   C1   SING  N  N  20  
NG8  N2   C15  SING  N  N  21  
NG8  C6   C7   SING  N  N  22  
NG8  C8   C7   SING  N  N  23  
NG8  C8   C9   DOUB  Y  N  24  
NG8  C10  C9   SING  Y  N  25  
NG8  C1   H3   SING  N  N  26  
NG8  C1   H1   SING  N  N  27  
NG8  C1   H2   SING  N  N  28  
NG8  C3   H4   SING  N  N  29  
NG8  C5   H5   SING  N  N  30  
NG8  C5   H6   SING  N  N  31  
NG8  C5   H7   SING  N  N  32  
NG8  C7   H8   SING  N  N  33  
NG8  C7   H20  SING  N  N  34  
NG8  C9   H9   SING  N  N  35  
NG8  C10  H10  SING  N  N  36  
NG8  C12  H12  SING  N  N  37  
NG8  C12  H11  SING  N  N  38  
NG8  C13  H13  SING  N  N  39  
NG8  C13  H14  SING  N  N  40  
NG8  N2   H15  SING  N  N  41  
NG8  C15  H17  SING  N  N  42  
NG8  C15  H16  SING  N  N  43  
NG8  C16  H18  SING  N  N  44  
NG8  C16  H19  SING  N  N  45  
NG8  C16  H21  SING  N  N  46  
#   #
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
NG8  InChI             InChI                 1.03   "InChI=1S/C16H21BF2N3O/c1-4-20-16(23)8-7-13-5-6-14-10-15-11(2)9-12(3)21(15)17(18,19)22(13)14/h5-6,9H,4,7-8,10H2,1-3H3,(H,20,23)/q-1"  
NG8  InChIKey          InChI                 1.03   QWVZNTQOZDNYPL-UHFFFAOYSA-N  
NG8  SMILES_CANONICAL  CACTVS                3.385  "CCNC(=O)CCc1ccc2Cc3n(c(C)cc3C)[B-](F)(F)n12"  
NG8  SMILES            CACTVS                3.385  "CCNC(=O)CCc1ccc2Cc3n(c(C)cc3C)[B-](F)(F)n12"  
NG8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "[B-]1(n2c(cc(c2Cc3n1c(cc3)CCC(=O)NCC)C)C)(F)F"  
NG8  SMILES            "OpenEye OEToolkits"  2.0.7  "[B-]1(n2c(cc(c2Cc3n1c(cc3)CCC(=O)NCC)C)C)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          NG8
_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-[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]-~{N}-ethyl-propanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NG8  "Create component"  2019-11-29  PDBE  
NG8  "Initial release"   2020-03-04  RCSB  
##
