data_V1Y
#

_chem_comp.id                                   V1Y
_chem_comp.name                                 "4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H16 Cl F N6 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Belvarafenib
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-16
_chem_comp.pdbx_modified_date                   2021-03-05
_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                       478.929
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    V1Y
_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       6XFP
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
V1Y  C4    C1   C   0  1  Y  N  N  -5.374  12.356  13.858   1.697   2.005  -0.952  C4    V1Y   1  
V1Y  C14   C2   C   0  1  Y  N  N  -7.692  20.468  14.448  -6.516  -0.698   0.363  C14   V1Y   2  
V1Y  C5    C3   C   0  1  Y  N  N  -4.583  13.458  13.472   1.631   0.631  -0.683  C5    V1Y   3  
V1Y  C6    C4   C   0  1  Y  N  N  -5.139  14.761  13.562   0.379  -0.030  -0.731  C6    V1Y   4  
V1Y  C11   C5   C   0  1  Y  N  N  -7.566  18.455  13.225  -4.306  -0.233  -0.294  C11   V1Y   5  
V1Y  C7    C6   C   0  1  Y  N  N  -6.471  14.952  14.021  -0.780   0.702  -1.049  C7    V1Y   6  
V1Y  C9    C7   C   0  1  N  N  N  -7.256  17.026  13.030  -3.037   0.506  -0.331  C9    V1Y   7  
V1Y  C12   C8   C   0  1  Y  N  N  -7.968  19.309  12.247  -4.522  -1.366  -1.002  C12   V1Y   8  
V1Y  C3    C9   C   0  1  Y  N  N  -6.655  12.574  14.315   0.560   2.692  -1.258  C3    V1Y   9  
V1Y  C1    C10  C   0  1  N  N  N  -8.635  14.028  14.922  -1.910   2.845  -1.651  C1    V1Y  10  
V1Y  C15   C11  C   0  1  Y  N  N  -7.382  19.112  14.517  -5.446   0.180   0.515  C15   V1Y  11  
V1Y  C17   C12  C   0  1  Y  N  N  -6.870  19.388  16.761  -6.719   1.430   1.990  C17   V1Y  12  
V1Y  C19   C13  C   0  1  Y  N  N  -7.578  21.251  15.603  -7.700  -0.444   1.078  C19   V1Y  13  
V1Y  C2    C14  C   0  1  Y  N  N  -7.218  13.852  14.404  -0.674   2.053  -1.309  C2    V1Y  14  
V1Y  C21   C15  C   0  1  Y  N  N  -4.332  15.854  13.170   0.342  -1.410  -0.456  C21   V1Y  15  
V1Y  C22   C16  C   0  1  Y  N  N  -3.066  15.626  12.737   1.505  -2.052  -0.156  C22   V1Y  16  
V1Y  C24   C17  C   0  1  Y  N  N  -3.248  13.330  12.997   2.781  -0.124  -0.361  C24   V1Y  17  
V1Y  C26   C18  C   0  1  Y  N  N  -1.271  11.936  12.617   5.175  -0.283  -0.124  C26   V1Y  18  
V1Y  C27   C19  C   0  1  Y  N  N  -0.892  11.127  11.551   5.185  -1.619  -0.502  C27   V1Y  19  
V1Y  C28   C20  C   0  1  Y  N  N   0.443  10.942  11.242   6.325  -2.379  -0.321  C28   V1Y  20  
V1Y  C29   C21  C   0  1  Y  N  N   1.421  11.560  12.004   7.456  -1.811   0.235  C29   V1Y  21  
V1Y  C30   C22  C   0  1  Y  N  N   1.049  12.363  13.066   7.452  -0.480   0.614  C30   V1Y  22  
V1Y  C31   C23  C   0  1  Y  N  N  -0.288  12.556  13.391   6.316   0.288   0.430  C31   V1Y  23  
V1Y  F32   F1   F   0  1  N  N  N  -0.619  13.352  14.449   6.313   1.589   0.794  F32   V1Y  24  
V1Y  N16   N1   N   0  1  Y  N  N  -6.988  18.612  15.705  -5.596   1.233   1.343  N16   V1Y  25  
V1Y  N18   N2   N   0  1  Y  N  N  -7.155  20.685  16.731  -7.755   0.620   1.870  N18   V1Y  26  
V1Y  N20   N3   N   0  1  N  N  N  -7.882  22.598  15.546  -8.791  -1.289   0.958  N20   V1Y  27  
V1Y  N23   N4   N   0  1  Y  N  N  -2.575  14.399  12.659   2.668  -1.416  -0.115  N23   V1Y  28  
V1Y  N25   N5   N   0  1  N  N  N  -2.641  12.091  12.904   4.022   0.488  -0.305  N25   V1Y  29  
V1Y  N8    N6   N   0  1  N  N  N  -6.891  16.286  14.107  -2.023   0.068  -1.102  N8    V1Y  30  
V1Y  O10   O1   O   0  1  N  N  N  -7.245  16.515  11.926  -2.902   1.515   0.336  O10   V1Y  31  
V1Y  S13   S1   S   0  1  Y  N  N  -8.179  20.908  12.822  -6.086  -1.985  -0.750  S13   V1Y  32  
V1Y  CL33  CL1  CL  0  0  N  N  N   2.260  13.153  14.025   8.875   0.228   1.312  CL33  V1Y  33  
V1Y  H1    H1   H   0  1  N  N  N  -4.980  11.352  13.796   2.647   2.519  -0.913  H1    V1Y  34  
V1Y  H2    H2   H   0  1  N  N  N  -8.136  19.012  11.222  -3.790  -1.821  -1.653  H2    V1Y  35  
V1Y  H3    H3   H   0  1  N  N  N  -7.249  11.724  14.617   0.618   3.751  -1.460  H3    V1Y  36  
V1Y  H4    H4   H   0  1  N  N  N  -9.342  13.979  14.081  -2.279   3.347  -0.756  H4    V1Y  37  
V1Y  H5    H5   H   0  1  N  N  N  -8.865  13.228  15.641  -1.667   3.587  -2.410  H5    V1Y  38  
V1Y  H6    H6   H   0  1  N  N  N  -8.725  15.005  15.420  -2.678   2.172  -2.033  H6    V1Y  39  
V1Y  H7    H7   H   0  1  N  N  N  -6.528  18.953  17.689  -6.799   2.285   2.644  H7    V1Y  40  
V1Y  H8    H8   H   0  1  N  N  N  -4.720  16.861  13.215  -0.593  -1.950  -0.483  H8    V1Y  41  
V1Y  H9    H9   H   0  1  N  N  N  -2.446  16.463  12.450   1.479  -3.111   0.055  H9    V1Y  42  
V1Y  H10   H10  H   0  1  N  N  N  -1.650  10.637  10.957   4.302  -2.064  -0.936  H10   V1Y  43  
V1Y  H11   H11  H   0  1  N  N  N   0.723  10.316  10.407   6.332  -3.418  -0.615  H11   V1Y  44  
V1Y  H12   H12  H   0  1  N  N  N   2.465  11.416  11.770   8.345  -2.409   0.375  H12   V1Y  45  
V1Y  H13   H13  H   0  1  N  N  N  -7.731  23.013  16.443  -8.742  -2.064   0.376  H13   V1Y  46  
V1Y  H14   H14  H   0  1  N  N  N  -7.295  23.044  14.870  -9.604  -1.106   1.455  H14   V1Y  47  
V1Y  H15   H15  H   0  1  N  N  N  -3.197  11.272  13.046   4.092   1.452  -0.391  H15   V1Y  48  
V1Y  H16   H16  H   0  1  N  N  N  -6.923  16.715  15.010  -2.157  -0.689  -1.695  H16   V1Y  49  
#   #
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
V1Y  C28  C27   DOUB  Y  N   1  
V1Y  C28  C29   SING  Y  N   2  
V1Y  C27  C26   SING  Y  N   3  
V1Y  O10  C9    DOUB  N  N   4  
V1Y  C29  C30   DOUB  Y  N   5  
V1Y  C12  S13   SING  Y  N   6  
V1Y  C12  C11   DOUB  Y  N   7  
V1Y  C26  N25   SING  N  N   8  
V1Y  C26  C31   DOUB  Y  N   9  
V1Y  N23  C22   DOUB  Y  N  10  
V1Y  N23  C24   SING  Y  N  11  
V1Y  C22  C21   SING  Y  N  12  
V1Y  S13  C14   SING  Y  N  13  
V1Y  N25  C24   SING  N  N  14  
V1Y  C24  C5    DOUB  Y  N  15  
V1Y  C9   C11   SING  N  N  16  
V1Y  C9   N8    SING  N  N  17  
V1Y  C30  C31   SING  Y  N  18  
V1Y  C30  CL33  SING  N  N  19  
V1Y  C21  C6    DOUB  Y  N  20  
V1Y  C11  C15   SING  Y  N  21  
V1Y  C31  F32   SING  N  N  22  
V1Y  C5   C6    SING  Y  N  23  
V1Y  C5   C4    SING  Y  N  24  
V1Y  C6   C7    SING  Y  N  25  
V1Y  C4   C3    DOUB  Y  N  26  
V1Y  C7   N8    SING  N  N  27  
V1Y  C7   C2    DOUB  Y  N  28  
V1Y  C3   C2    SING  Y  N  29  
V1Y  C2   C1    SING  N  N  30  
V1Y  C14  C15   DOUB  Y  N  31  
V1Y  C14  C19   SING  Y  N  32  
V1Y  C15  N16   SING  Y  N  33  
V1Y  N20  C19   SING  N  N  34  
V1Y  C19  N18   DOUB  Y  N  35  
V1Y  N16  C17   DOUB  Y  N  36  
V1Y  N18  C17   SING  Y  N  37  
V1Y  C4   H1    SING  N  N  38  
V1Y  C12  H2    SING  N  N  39  
V1Y  C3   H3    SING  N  N  40  
V1Y  C1   H4    SING  N  N  41  
V1Y  C1   H5    SING  N  N  42  
V1Y  C1   H6    SING  N  N  43  
V1Y  C17  H7    SING  N  N  44  
V1Y  C21  H8    SING  N  N  45  
V1Y  C22  H9    SING  N  N  46  
V1Y  C27  H10   SING  N  N  47  
V1Y  C28  H11   SING  N  N  48  
V1Y  C29  H12   SING  N  N  49  
V1Y  N20  H13   SING  N  N  50  
V1Y  N20  H14   SING  N  N  51  
V1Y  N25  H15   SING  N  N  52  
V1Y  N8   H16   SING  N  N  53  
#   #
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
V1Y  SMILES            ACDLabs               12.01  "c1cc(c(c2c1c(ncc2)Nc3c(c(ccc3)Cl)F)NC(c5c4c(c(ncn4)N)sc5)=O)C"  
V1Y  InChI             InChI                 1.03   "InChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-8-27-22(13)30-16-4-2-3-15(24)17(16)25)18(11)31-23(32)14-9-33-20-19(14)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29)"  
V1Y  InChIKey          InChI                 1.03   KVCQTKNUUQOELD-UHFFFAOYSA-N  
V1Y  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c4csc5c(N)ncnc45"  
V1Y  SMILES            CACTVS                3.385  "Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c4csc5c(N)ncnc45"  
V1Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc2c(c1NC(=O)c3csc4c3ncnc4N)ccnc2Nc5cccc(c5F)Cl"  
V1Y  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc2c(c1NC(=O)c3csc4c3ncnc4N)ccnc2Nc5cccc(c5F)Cl"  
#   #
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
V1Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide"  
V1Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-azanyl-~{N}-[1-[(3-chloranyl-2-fluoranyl-phenyl)amino]-6-methyl-isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide"  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     V1Y
_pdbx_chem_comp_synonyms.name        Belvarafenib
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
V1Y  "Create component"  2020-06-16  RCSB  
V1Y  "Modify synonyms"   2020-06-16  RCSB  
V1Y  "Modify synonyms"   2021-03-01  PDBE  
V1Y  "Initial release"   2021-03-10  RCSB  
##
