data_NG7
#

_chem_comp.id                                   NG7
_chem_comp.name                                 
;3-{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromet
hyl)phenyl}benzamide
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C31 H31 F3 N6 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        HG-7-85-01
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2012-02-02
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       608.677
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NG7
_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       4AGW
_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
NG7  C     C     C  0  1  N  N  N   1.785   0.543  -0.477   -6.123  -1.150   1.932  C     NG7   1  
NG7  F1    F1    F  0  1  N  N  N   1.473  -0.719  -0.129   -5.975  -2.498   2.274  F1    NG7   2  
NG7  N     N     N  0  1  N  N  N  -5.282   1.906  -0.951   -9.111   1.856  -1.901  N     NG7   3  
NG7  O     O     O  0  1  N  N  N   4.007   4.576   0.768   -0.177  -0.366   0.279  O     NG7   4  
NG7  S     S     S  0  1  Y  N  N  10.629  10.475  -0.460    6.561   1.028   0.094  S     NG7   5  
NG7  C01   C01   C  0  1  Y  N  N  10.406   6.763   0.692    6.782  -2.687  -1.144  C01   NG7   6  
NG7  F3    F3    F  0  1  N  N  N   3.132   0.540  -0.499   -7.256  -0.995   1.126  F3    NG7   7  
NG7  N01   N01   N  0  1  Y  N  N   8.645   8.942   0.856    4.722  -1.066  -0.323  N01   NG7   8  
NG7  O01   O01   O  0  1  N  N  N  12.159  12.001  -2.374    8.102   3.044   0.530  O01   NG7   9  
NG7  C02   C02   C  0  1  Y  N  N  10.843   7.987   0.156    7.038  -1.354  -0.748  C02   NG7  10  
NG7  F2    F2    F  0  1  N  N  N   1.490   0.644  -1.795   -6.270  -0.387   3.095  F2    NG7  11  
NG7  N02   N02   N  0  1  Y  N  N  12.113   8.272  -0.486    8.211  -0.696  -0.701  N02   NG7  12  
NG7  C03   C03   C  0  1  Y  N  N   9.875   9.027   0.295    5.953  -0.569  -0.338  C03   NG7  13  
NG7  N03   N03   N  0  1  N  N  N  13.273  10.243  -1.505    9.318   1.337  -0.199  N03   NG7  14  
NG7  C04   C04   C  0  1  Y  N  N   8.231   7.726   1.392    4.468  -2.311  -0.692  C04   NG7  15  
NG7  N04   N04   N  0  1  N  N  N   2.164   4.908   2.081   -1.660  -2.005   0.058  N04   NG7  16  
NG7  C05   C05   C  0  1  Y  N  N   9.131   6.643   1.289    5.500  -3.153  -1.112  C05   NG7  17  
NG7  N05   N05   N  0  1  N  N  N  -2.632   0.914  -0.409   -7.078   1.240  -0.006  N05   NG7  18  
NG7  C06   C06   C  0  1  Y  N  N  12.208   9.535  -0.878    8.199   0.529  -0.302  C06   NG7  19  
NG7  C07   C07   C  0  1  N  N  N  13.226  11.411  -2.356    9.194   2.609   0.232  C07   NG7  20  
NG7  C08   C08   C  0  1  N  N  N  14.483  12.156  -2.845   10.412   3.489   0.344  C08   NG7  21  
NG7  C09   C09   C  0  1  N  N  N  14.917  12.214  -4.314   10.206   4.921   0.841  C09   NG7  22  
NG7  C10   C10   C  0  1  N  N  N  14.255  13.414  -3.722   10.872   3.883   1.748  C10   NG7  23  
NG7  C11   C11   C  0  1  Y  N  N   6.805   7.559   2.028    3.075  -2.818  -0.657  C11   NG7  24  
NG7  C12   C12   C  0  1  Y  N  N   6.385   8.399   3.064    2.812  -4.158  -0.942  C12   NG7  25  
NG7  C13   C13   C  0  1  Y  N  N   5.105   8.247   3.617    1.515  -4.632  -0.911  C13   NG7  26  
NG7  C14   C14   C  0  1  Y  N  N   4.174   7.288   3.196    0.471  -3.785  -0.596  C14   NG7  27  
NG7  C15   C15   C  0  1  Y  N  N   4.508   6.416   2.169    0.721  -2.442  -0.308  C15   NG7  28  
NG7  C16   C16   C  0  1  Y  N  N   5.819   6.600   1.625    2.029  -1.959  -0.333  C16   NG7  29  
NG7  C17   C17   C  0  1  N  N  N   3.511   5.277   1.641   -0.397  -1.535   0.028  C17   NG7  30  
NG7  C18   C18   C  0  1  Y  N  N   1.330   3.804   1.579   -2.727  -1.128   0.272  C18   NG7  31  
NG7  C19   C19   C  0  1  Y  N  N  -0.050   3.691   1.743   -2.666   0.174  -0.209  C19   NG7  32  
NG7  C20   C20   C  0  1  Y  N  N  -0.813   2.626   1.239   -3.722   1.038   0.004  C20   NG7  33  
NG7  C21   C21   C  0  1  Y  N  N  -0.312   1.549   0.519   -4.839   0.609   0.697  C21   NG7  34  
NG7  C22   C22   C  0  1  Y  N  N   1.088   1.638   0.353   -4.903  -0.686   1.178  C22   NG7  35  
NG7  C23   C23   C  0  1  Y  N  N   1.866   2.707   0.849   -3.853  -1.557   0.962  C23   NG7  36  
NG7  C24   C24   C  0  1  N  N  N  -1.239   0.445  -0.042   -5.989   1.554   0.929  C24   NG7  37  
NG7  C25   C25   C  0  1  N  N  N  -3.817   0.213   0.173   -8.337   1.867   0.421  C25   NG7  38  
NG7  C26   C26   C  0  1  N  N  N  -5.206   0.912   0.139   -9.460   1.451  -0.532  C26   NG7  39  
NG7  C27   C27   C  0  1  N  N  N  -4.248   2.947  -0.793   -7.853   1.229  -2.328  C27   NG7  40  
NG7  C28   C28   C  0  1  N  N  N  -2.827   2.340  -0.780   -6.730   1.645  -1.375  C28   NG7  41  
NG7  C29   C29   C  0  1  N  N  N  -6.652   2.492  -1.174   -9.036   3.319  -2.014  C29   NG7  42  
NG7  C30   C30   C  0  1  N  N  N  -7.717   1.772  -0.351  -10.428   3.919  -1.804  C30   NG7  43  
NG7  H01   H01   H  0  1  N  N  N  11.055   5.901   0.647    7.590  -3.327  -1.467  H01   NG7  44  
NG7  HN03  HN03  H  0  0  N  N  N  14.188   9.879  -1.331   10.192   0.989  -0.438  HN03  NG7  45  
NG7  HN04  HN04  H  0  0  N  N  N   1.765   5.470   2.805   -1.828  -2.952  -0.071  HN04  NG7  46  
NG7  H05   H05   H  0  1  N  N  N   8.832   5.683   1.683    5.284  -4.168  -1.411  H05   NG7  47  
NG7  H08   H08   H  0  1  N  N  N  15.296  12.241  -2.108   11.182   3.324  -0.410  H08   NG7  48  
NG7  H09   H09   H  0  1  N  N  N  15.987  12.250  -4.566   10.840   5.698   0.415  H09   NG7  49  
NG7  H09A  H09A  H  0  0  N  N  N  14.384  11.612  -5.064    9.189   5.226   1.087  H09A  NG7  50  
NG7  H10   H10   H  0  1  N  N  N  13.236  13.688  -4.034   10.293   3.507   2.592  H10   NG7  51  
NG7  H10A  H10A  H  0  0  N  N  N  14.840  14.327  -3.535   11.944   3.979   1.919  H10A  NG7  52  
NG7  H12   H12   H  0  1  N  N  N   7.047   9.166   3.439    3.624  -4.826  -1.190  H12   NG7  53  
NG7  H13   H13   H  0  1  N  N  N   4.819   8.912   4.419    1.317  -5.670  -1.133  H13   NG7  54  
NG7  H14   H14   H  0  1  N  N  N   3.204   7.228   3.667   -0.541  -4.162  -0.574  H14   NG7  55  
NG7  H16   H16   H  0  1  N  N  N   6.098   5.940   0.817    2.229  -0.922  -0.107  H16   NG7  56  
NG7  H19   H19   H  0  1  N  N  N  -0.562   4.469   2.290   -1.793   0.510  -0.750  H19   NG7  57  
NG7  H20   H20   H  0  1  N  N  N  -1.876   2.646   1.426   -3.675   2.050  -0.369  H20   NG7  58  
NG7  H23   H23   H  0  1  N  N  N   2.930   2.691   0.663   -3.906  -2.570   1.334  H23   NG7  59  
NG7  H24   H24   H  0  1  N  N  N  -1.332  -0.343   0.719   -5.655   2.579   0.766  H24   NG7  60  
NG7  H24A  H24A  H  0  0  N  N  N  -0.769   0.029  -0.945   -6.347   1.447   1.953  H24A  NG7  61  
NG7  H25   H25   H  0  1  N  N  N  -3.924  -0.740  -0.367   -8.580   1.542   1.433  H25   NG7  62  
NG7  H25A  H25A  H  0  0  N  N  N  -3.584   0.012   1.229   -8.227   2.951   0.404  H25A  NG7  63  
NG7  H26   H26   H  0  1  N  N  N  -5.374   1.421   1.100  -10.388   1.938  -0.234  H26   NG7  64  
NG7  H26A  H26A  H  0  0  N  N  N  -5.986   0.152  -0.015   -9.587   0.370  -0.494  H26A  NG7  65  
NG7  H27   H27   H  0  1  N  N  N  -4.325   3.657  -1.630   -7.962   0.145  -2.311  H27   NG7  66  
NG7  H27A  H27A  H  0  0  N  N  N  -4.418   3.478   0.155   -7.610   1.554  -3.340  H27A  NG7  67  
NG7  H28   H28   H  0  1  N  N  N  -2.233   2.937  -0.072   -6.602   2.727  -1.413  H28   NG7  68  
NG7  H28A  H28A  H  0  0  N  N  N  -2.420   2.463  -1.794   -5.801   1.158  -1.673  H28A  NG7  69  
NG7  H29   H29   H  0  1  N  N  N  -6.637   3.553  -0.886   -8.355   3.707  -1.258  H29   NG7  70  
NG7  H29A  H29A  H  0  0  N  N  N  -6.907   2.405  -2.240   -8.671   3.588  -3.006  H29A  NG7  71  
NG7  H30   H30   H  0  1  N  N  N  -8.699   2.229  -0.542  -10.372   5.004  -1.888  H30   NG7  72  
NG7  H30A  H30A  H  0  0  N  N  N  -7.745   0.710  -0.636  -11.109   3.530  -2.561  H30A  NG7  73  
NG7  H30B  H30B  H  0  0  N  N  N  -7.474   1.858   0.718  -10.793   3.650  -0.813  H30B  NG7  74  
#   #
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
NG7  F2   C     SING  N  N   1  
NG7  F3   C     SING  N  N   2  
NG7  C    F1    SING  N  N   3  
NG7  C    C22   SING  N  N   4  
NG7  C29  N     SING  N  N   5  
NG7  N    C27   SING  N  N   6  
NG7  N    C26   SING  N  N   7  
NG7  O    C17   DOUB  N  N   8  
NG7  C06  S     SING  Y  N   9  
NG7  S    C03   SING  Y  N  10  
NG7  C02  C01   SING  Y  N  11  
NG7  C01  C05   DOUB  Y  N  12  
NG7  C01  H01   SING  N  N  13  
NG7  C03  N01   SING  Y  N  14  
NG7  N01  C04   DOUB  Y  N  15  
NG7  O01  C07   DOUB  N  N  16  
NG7  N02  C02   SING  Y  N  17  
NG7  C02  C03   DOUB  Y  N  18  
NG7  C06  N02   DOUB  Y  N  19  
NG7  C07  N03   SING  N  N  20  
NG7  N03  C06   SING  N  N  21  
NG7  N03  HN03  SING  N  N  22  
NG7  C05  C04   SING  Y  N  23  
NG7  C04  C11   SING  N  N  24  
NG7  C18  N04   SING  N  N  25  
NG7  C17  N04   SING  N  N  26  
NG7  N04  HN04  SING  N  N  27  
NG7  C05  H05   SING  N  N  28  
NG7  C28  N05   SING  N  N  29  
NG7  N05  C24   SING  N  N  30  
NG7  N05  C25   SING  N  N  31  
NG7  C08  C07   SING  N  N  32  
NG7  C09  C08   SING  N  N  33  
NG7  C10  C08   SING  N  N  34  
NG7  C08  H08   SING  N  N  35  
NG7  C09  C10   SING  N  N  36  
NG7  C09  H09   SING  N  N  37  
NG7  C09  H09A  SING  N  N  38  
NG7  C10  H10   SING  N  N  39  
NG7  C10  H10A  SING  N  N  40  
NG7  C16  C11   DOUB  Y  N  41  
NG7  C11  C12   SING  Y  N  42  
NG7  C12  C13   DOUB  Y  N  43  
NG7  C12  H12   SING  N  N  44  
NG7  C14  C13   SING  Y  N  45  
NG7  C13  H13   SING  N  N  46  
NG7  C15  C14   DOUB  Y  N  47  
NG7  C14  H14   SING  N  N  48  
NG7  C16  C15   SING  Y  N  49  
NG7  C17  C15   SING  N  N  50  
NG7  C16  H16   SING  N  N  51  
NG7  C23  C18   DOUB  Y  N  52  
NG7  C18  C19   SING  Y  N  53  
NG7  C20  C19   DOUB  Y  N  54  
NG7  C19  H19   SING  N  N  55  
NG7  C21  C20   SING  Y  N  56  
NG7  C20  H20   SING  N  N  57  
NG7  C24  C21   SING  N  N  58  
NG7  C22  C21   DOUB  Y  N  59  
NG7  C22  C23   SING  Y  N  60  
NG7  C23  H23   SING  N  N  61  
NG7  C24  H24   SING  N  N  62  
NG7  C24  H24A  SING  N  N  63  
NG7  C26  C25   SING  N  N  64  
NG7  C25  H25   SING  N  N  65  
NG7  C25  H25A  SING  N  N  66  
NG7  C26  H26   SING  N  N  67  
NG7  C26  H26A  SING  N  N  68  
NG7  C27  C28   SING  N  N  69  
NG7  C27  H27   SING  N  N  70  
NG7  C27  H27A  SING  N  N  71  
NG7  C28  H28   SING  N  N  72  
NG7  C28  H28A  SING  N  N  73  
NG7  C29  C30   SING  N  N  74  
NG7  C29  H29   SING  N  N  75  
NG7  C29  H29A  SING  N  N  76  
NG7  C30  H30   SING  N  N  77  
NG7  C30  H30A  SING  N  N  78  
NG7  C30  H30B  SING  N  N  79  
#   #
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
NG7  InChI             InChI                 1.03   "InChI=1S/C31H31F3N6O2S/c1-2-39-12-14-40(15-13-39)18-22-8-9-23(17-24(22)31(32,33)34)35-28(42)21-5-3-4-20(16-21)25-10-11-26-29(36-25)43-30(37-26)38-27(41)19-6-7-19/h3-5,8-11,16-17,19H,2,6-7,12-15,18H2,1H3,(H,35,42)(H,37,38,41)"  
NG7  InChIKey          InChI                 1.03   VTWWRKFUHCSCEW-UHFFFAOYSA-N  
NG7  SMILES            ACDLabs               12.01  "FC(F)(F)c1cc(ccc1CN2CCN(CC)CC2)NC(=O)c6cc(c3nc4sc(nc4cc3)NC(=O)C5CC5)ccc6"  
NG7  SMILES_CANONICAL  CACTVS                3.370  "CCN1CCN(CC1)Cc2ccc(NC(=O)c3cccc(c3)c4ccc5nc(NC(=O)C6CC6)sc5n4)cc2C(F)(F)F"  
NG7  SMILES            CACTVS                3.370  "CCN1CCN(CC1)Cc2ccc(NC(=O)c3cccc(c3)c4ccc5nc(NC(=O)C6CC6)sc5n4)cc2C(F)(F)F"  
NG7  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)c3cccc(c3)c4ccc5c(n4)sc(n5)NC(=O)C6CC6"  
NG7  SMILES            "OpenEye OEToolkits"  1.7.6  "CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)c3cccc(c3)c4ccc5c(n4)sc(n5)NC(=O)C6CC6"  
#   #
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
NG7  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide"  
NG7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "3-[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NG7  "Create component"  2012-02-02  EBI   
NG7  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     NG7
_pdbx_chem_comp_synonyms.name        HG-7-85-01
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
