data_BQ6
#

_chem_comp.id                                   BQ6
_chem_comp.name                                 "4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3S)-7-fluoro-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H23 F N4 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-11-18
_chem_comp.pdbx_modified_date                   2022-04-01
_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                       446.495
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BQ6
_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       7SUP
_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
BQ6  C    C1   C  0  1  Y  N  N   1.500  16.455   5.912  -3.906  -1.724  -1.025  C    BQ6   1  
BQ6  C01  C2   C  0  1  Y  N  N   2.485  13.896   6.420  -5.184   0.146   0.559  C01  BQ6   2  
BQ6  C1   C3   C  0  1  N  N  N  -3.429  10.727  10.954   3.894   2.037  -2.783  C1   BQ6   3  
BQ6  C02  C4   C  0  1  Y  N  N   3.304  15.011   6.594  -5.840  -1.013   0.196  C02  BQ6   4  
BQ6  C03  C5   C  0  1  Y  N  N   2.816  16.292   6.348  -5.201  -1.950  -0.599  C03  BQ6   5  
BQ6  C5   C6   C  0  1  Y  N  N  -3.710  11.697   9.859   3.010   1.789  -1.588  C5   BQ6   6  
BQ6  N6   N1   N  0  1  Y  N  N  -3.532  11.339   8.543   2.237   2.706  -0.976  N6   BQ6   7  
BQ6  C8   C7   C  0  1  Y  N  N  -3.852  12.388   7.721   1.568   2.140   0.070  C8   BQ6   8  
BQ6  C9   C8   C  0  1  Y  N  N  -4.254  13.429   8.535   1.904   0.840   0.147  C9   BQ6   9  
BQ6  C11  C9   C  0  1  Y  N  N  -4.156  13.015   9.897   2.851   0.592  -0.945  C11  BQ6  10  
BQ6  C12  C10  C  0  1  N  N  N  -4.492  13.746  11.121   3.501  -0.686  -1.281  C12  BQ6  11  
BQ6  O13  O1   O  0  1  N  N  N  -3.863  13.561  12.165   4.272  -0.748  -2.219  O13  BQ6  12  
BQ6  N14  N2   N  0  1  N  N  N  -5.517  14.655  11.060   3.241  -1.787  -0.548  N14  BQ6  13  
BQ6  C15  C11  C  0  1  N  N  N  -6.225  15.362  10.012   3.671  -3.193  -0.561  C15  BQ6  14  
BQ6  C18  C12  C  0  1  N  N  N  -6.751  16.314  11.115   3.394  -3.235   0.949  C18  BQ6  15  
BQ6  C19  C13  C  0  1  N  N  N  -6.006  17.648  11.195   2.735  -4.529   1.430  C19  BQ6  16  
BQ6  C23  C14  C  0  1  N  N  N  -6.266  15.268  12.145   2.408  -2.108   0.621  C23  BQ6  17  
BQ6  C26  C15  C  0  1  N  N  N  -8.190  16.512  11.094   4.533  -2.817   1.783  C26  BQ6  18  
BQ6  N27  N3   N  0  1  N  N  N  -9.341  16.671  11.076   5.411  -2.494   2.426  N27  BQ6  19  
BQ6  S28  S1   S  0  1  N  N  N  -3.719  12.190   5.973   0.449   2.976   1.144  S28  BQ6  20  
BQ6  O29  O2   O  0  1  N  N  N  -4.266  10.867   5.731   0.422   2.231   2.354  O29  BQ6  21  
BQ6  O30  O3   O  0  1  N  N  N  -4.376  13.365   5.430   0.791   4.353   1.086  O30  BQ6  22  
BQ6  N31  N4   N  0  1  N  N  N  -2.114  12.180   5.450  -1.062   2.840   0.478  N31  BQ6  23  
BQ6  C33  C16  C  0  1  N  N  S  -1.221  13.301   5.852  -1.694   1.525   0.358  C33  BQ6  24  
BQ6  C35  C17  C  0  1  N  N  N  -1.357  14.470   4.879  -1.430   0.950  -1.039  C35  BQ6  25  
BQ6  O38  O4   O  0  1  N  N  N  -0.599  15.612   5.303  -1.969  -0.372  -1.092  O38  BQ6  26  
BQ6  C41  C18  C  0  1  Y  N  N   0.678  15.340   5.723  -3.243  -0.557  -0.659  C41  BQ6  27  
BQ6  C42  C19  C  0  1  Y  N  N   1.154  14.051   6.000  -3.887   0.379   0.133  C42  BQ6  28  
BQ6  C43  C20  C  0  1  N  N  N   0.253  12.852   5.848  -3.208   1.661   0.544  C43  BQ6  29  
BQ6  CL   C21  C  0  1  N  N  N   4.930  14.793   7.124  -7.252  -1.259   0.664  CL   BQ6  30  
BQ6  F    F1   F  0  1  N  N  N   3.591  17.372   6.518  -5.842  -3.084  -0.958  F    BQ6  31  
BQ6  H    H1   H  0  1  N  N  N   1.115  17.446   5.720  -3.405  -2.457  -1.640  H    BQ6  32  
BQ6  H04  H2   H  0  1  N  N  N   2.877  12.907   6.609  -5.685   0.875   1.179  H04  BQ6  33  
BQ6  H11  H3   H  0  1  N  N  N  -2.378  10.820  11.266   4.887   2.335  -2.444  H11  BQ6  34  
BQ6  H12  H4   H  0  1  N  N  N  -4.086  10.941  11.810   3.971   1.125  -3.374  H12  BQ6  35  
BQ6  H13  H5   H  0  1  N  N  N  -3.616   9.704  10.595   3.466   2.831  -3.394  H13  BQ6  36  
BQ6  H7   H6   H  0  1  N  N  N  -3.215  10.443   8.231   2.165   3.636  -1.242  H7   BQ6  37  
BQ6  H10  H7   H  0  1  N  N  N  -4.588  14.398   8.196   1.545   0.120   0.868  H10  BQ6  38  
BQ6  H17  H8   H  0  1  N  N  N  -5.578  15.840   9.262   3.014  -3.842  -1.140  H17  BQ6  39  
BQ6  H16  H9   H  0  1  N  N  N  -7.003  14.773   9.504   4.723  -3.323  -0.813  H16  BQ6  40  
BQ6  H22  H10  H  0  1  N  N  N  -6.438  18.262  11.999   3.384  -5.374   1.201  H22  BQ6  41  
BQ6  H20  H11  H  0  1  N  N  N  -4.943  17.462  11.407   2.575  -4.476   2.507  H20  BQ6  42  
BQ6  H21  H12  H  0  1  N  N  N  -6.101  18.179  10.236   1.777  -4.658   0.926  H21  BQ6  43  
BQ6  H25  H13  H  0  1  N  N  N  -7.061  14.637  12.569   2.389  -1.318   1.372  H25  BQ6  44  
BQ6  H24  H14  H  0  1  N  N  N  -5.648  15.675  12.958   1.412  -2.466   0.359  H24  BQ6  45  
BQ6  H1   H15  H  0  1  N  N  N  -1.699  11.337   5.792  -1.528   3.633   0.168  H1   BQ6  46  
BQ6  H33  H16  H  0  1  N  N  N  -1.488  13.641   6.863  -1.290   0.852   1.115  H33  BQ6  47  
BQ6  H51  H17  H  0  1  N  N  N  -0.997  14.152   3.889  -1.915   1.573  -1.791  H51  BQ6  48  
BQ6  H52  H18  H  0  1  N  N  N  -2.418  14.753   4.810  -0.357   0.916  -1.226  H52  BQ6  49  
BQ6  H45  H19  H  0  1  N  N  N   0.425  12.158   6.684  -3.427   1.868   1.591  H45  BQ6  50  
BQ6  H44  H20  H  0  1  N  N  N   0.477  12.345   4.898  -3.576   2.480  -0.073  H44  BQ6  51  
BQ6  H2   H21  H  0  1  N  N  N   5.588  14.674   6.251  -7.952  -0.850  -0.064  H2   BQ6  52  
BQ6  H3   H22  H  0  1  N  N  N   5.247  15.672   7.705  -7.419  -2.331   0.767  H3   BQ6  53  
BQ6  H4   H23  H  0  1  N  N  N   4.992  13.894   7.755  -7.405  -0.773   1.628  H4   BQ6  54  
#   #
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
BQ6  C    C03  DOUB  Y  N   1  
BQ6  C    C41  SING  Y  N   2  
BQ6  C01  C02  DOUB  Y  N   3  
BQ6  C01  C42  SING  Y  N   4  
BQ6  C1   C5   SING  N  N   5  
BQ6  C02  C03  SING  Y  N   6  
BQ6  C03  F    SING  N  N   7  
BQ6  C5   N6   SING  Y  N   8  
BQ6  C5   C11  DOUB  Y  N   9  
BQ6  N6   C8   SING  Y  N  10  
BQ6  C8   C9   DOUB  Y  N  11  
BQ6  C8   S28  SING  N  N  12  
BQ6  C9   C11  SING  Y  N  13  
BQ6  C11  C12  SING  N  N  14  
BQ6  C12  O13  DOUB  N  N  15  
BQ6  C12  N14  SING  N  N  16  
BQ6  N14  C15  SING  N  N  17  
BQ6  N14  C23  SING  N  N  18  
BQ6  C15  C18  SING  N  N  19  
BQ6  C18  C19  SING  N  N  20  
BQ6  C18  C23  SING  N  N  21  
BQ6  C18  C26  SING  N  N  22  
BQ6  C26  N27  TRIP  N  N  23  
BQ6  S28  O29  DOUB  N  N  24  
BQ6  S28  O30  DOUB  N  N  25  
BQ6  S28  N31  SING  N  N  26  
BQ6  N31  C33  SING  N  N  27  
BQ6  C33  C35  SING  N  N  28  
BQ6  C33  C43  SING  N  N  29  
BQ6  C35  O38  SING  N  N  30  
BQ6  O38  C41  SING  N  N  31  
BQ6  C41  C42  DOUB  Y  N  32  
BQ6  C42  C43  SING  N  N  33  
BQ6  C02  CL   SING  N  N  34  
BQ6  C    H    SING  N  N  35  
BQ6  C01  H04  SING  N  N  36  
BQ6  C1   H11  SING  N  N  37  
BQ6  C1   H12  SING  N  N  38  
BQ6  C1   H13  SING  N  N  39  
BQ6  N6   H7   SING  N  N  40  
BQ6  C9   H10  SING  N  N  41  
BQ6  C15  H17  SING  N  N  42  
BQ6  C15  H16  SING  N  N  43  
BQ6  C19  H22  SING  N  N  44  
BQ6  C19  H20  SING  N  N  45  
BQ6  C19  H21  SING  N  N  46  
BQ6  C23  H25  SING  N  N  47  
BQ6  C23  H24  SING  N  N  48  
BQ6  N31  H1   SING  N  N  49  
BQ6  C33  H33  SING  N  N  50  
BQ6  C35  H51  SING  N  N  51  
BQ6  C35  H52  SING  N  N  52  
BQ6  C43  H45  SING  N  N  53  
BQ6  C43  H44  SING  N  N  54  
BQ6  CL   H2   SING  N  N  55  
BQ6  CL   H3   SING  N  N  56  
BQ6  CL   H4   SING  N  N  57  
#   #
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
BQ6  SMILES            ACDLabs               12.01  "N#CC1(C)CN(C1)C(=O)c1cc([NH]c1C)S(=O)(=O)NC1Cc2cc(C)c(F)cc2OC1"  
BQ6  InChI             InChI                 1.03   "InChI=1S/C21H23FN4O4S/c1-12-4-14-5-15(8-30-18(14)7-17(12)22)25-31(28,29)19-6-16(13(2)24-19)20(27)26-10-21(3,9-23)11-26/h4,6-7,15,24-25H,5,8,10-11H2,1-3H3/t15-/m0/s1"  
BQ6  InChIKey          InChI                 1.03   PKIDWDVQYYRRMY-HNNXBMFYSA-N  
BQ6  SMILES_CANONICAL  CACTVS                3.385  "Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[C@@H]3COc4cc(F)c(C)cc4C3"  
BQ6  SMILES            CACTVS                3.385  "Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[CH]3COc4cc(F)c(C)cc4C3"  
BQ6  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc2c(cc1F)OC[C@H](C2)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#N"  
BQ6  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc2c(cc1F)OCC(C2)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#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
BQ6  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3S)-7-fluoro-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide"  
BQ6  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-(3-cyano-3-methyl-azetidin-1-yl)carbonyl-~{N}-[(3~{S})-7-fluoranyl-6-methyl-3,4-dihydro-2~{H}-chromen-3-yl]-5-methyl-1~{H}-pyrrole-2-sulfonamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BQ6  "Create component"  2021-11-18  RCSB  
BQ6  "Initial release"   2022-04-06  RCSB  
##
