data_JGF
# 
_chem_comp.id                                    JGF 
_chem_comp.name                                  "~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H26 F2 N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-25 
_chem_comp.pdbx_modified_date                    2022-08-05 
_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                        580.602 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JGF 
_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        7WMU 
_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 
JGF FBO F1  F 0 1 N N N -6.989  -7.373  -18.730 0.402  -2.207 2.501  FBO JGF 1  
JGF CBI C1  C 0 1 Y N N -6.819  -6.556  -17.556 1.608  -2.786 2.313  CBI JGF 2  
JGF CBJ C2  C 0 1 Y N N -6.427  -5.216  -17.686 2.228  -3.448 3.357  CBJ JGF 3  
JGF CBK C3  C 0 1 Y N N -6.240  -4.433  -16.545 3.464  -4.041 3.164  CBK JGF 4  
JGF FBN F2  F 0 1 N N N -5.868  -3.048  -16.658 4.070  -4.687 4.185  FBN JGF 5  
JGF CBL C4  C 0 1 Y N N -6.438  -4.960  -15.279 4.081  -3.973 1.926  CBL JGF 6  
JGF CBM C5  C 0 1 Y N N -6.817  -6.282  -15.135 3.464  -3.312 0.881  CBM JGF 7  
JGF CAV C6  C 0 1 Y N N -7.032  -7.058  -16.272 2.224  -2.722 1.069  CAV JGF 8  
JGF OAU O1  O 0 1 N N N -7.326  -8.384  -16.143 1.613  -2.077 0.040  OAU JGF 9  
JGF CAT C7  C 0 1 Y N N -8.439  -8.950  -16.638 1.709  -0.722 -0.010 CAT JGF 10 
JGF CAS C8  C 0 1 Y N N -9.513  -8.226  -17.133 2.506  -0.048 0.900  CAS JGF 11 
JGF CAR C9  C 0 1 Y N N -10.645 -8.898  -17.561 2.609  1.329  0.848  CAR JGF 12 
JGF CAQ C10 C 0 1 Y N N -10.721 -10.299 -17.508 1.913  2.046  -0.118 CAQ JGF 13 
JGF NAW N1  N 0 1 N N N -11.879 -10.878 -17.961 2.021  3.440  -0.166 NAW JGF 14 
JGF SAX S1  S 0 1 N N N -12.042 -12.549 -18.006 3.506  4.161  -0.032 SAX JGF 15 
JGF OAY O2  O 0 1 N N N -10.783 -13.137 -18.544 3.228  5.552  -0.097 OAY JGF 16 
JGF OAZ O3  O 0 1 N N N -13.265 -12.863 -18.846 4.073  3.581  1.135  OAZ JGF 17 
JGF CBA C11 C 0 1 N N N -12.310 -13.081 -16.291 4.406  3.622  -1.511 CBA JGF 18 
JGF CBB C12 C 0 1 N N N -13.315 -12.181 -15.554 5.811  4.229  -1.503 CBB JGF 19 
JGF CAP C13 C 0 1 Y N N -9.618  -10.996 -17.002 1.112  1.381  -1.034 CAP JGF 20 
JGF CAJ C14 C 0 1 Y N N -8.457  -10.328 -16.543 1.006  -0.006 -0.985 CAJ JGF 21 
JGF CAF C15 C 0 1 N N N -7.320  -11.056 -16.074 0.156  -0.723 -1.966 CAF JGF 22 
JGF CAE C16 C 0 1 N N N -7.435  -12.003 -15.076 0.731  -1.405 -2.992 CAE JGF 23 
JGF NAD N2  N 0 1 N N N -6.304  -12.737 -14.692 -0.006 -2.077 -3.917 NAD JGF 24 
JGF CBC C17 C 0 1 N N N -6.449  -13.719 -13.594 0.676  -2.793 -4.998 CBC JGF 25 
JGF CAC C18 C 0 1 N N N -5.107  -12.558 -15.248 -1.354 -2.098 -3.856 CAC JGF 26 
JGF OBD O4  O 0 1 N N N -4.163  -13.264 -14.807 -2.002 -2.705 -4.692 OBD JGF 27 
JGF CAB C19 C 0 1 Y N N -4.996  -11.617 -16.241 -2.025 -1.384 -2.777 CAB JGF 28 
JGF CAI C20 C 0 1 Y N N -3.964  -11.184 -17.016 -3.415 -1.178 -2.386 CAI JGF 29 
JGF CAA C21 C 0 1 Y N N -6.084  -10.898 -16.623 -1.254 -0.700 -1.830 CAA JGF 30 
JGF OAG O5  O 0 1 Y N N -5.621  -10.008 -17.662 -2.095 -0.132 -0.952 OAG JGF 31 
JGF CAH C22 C 0 1 Y N N -4.374  -10.209 -17.859 -3.378 -0.405 -1.268 CAH JGF 32 
JGF CAK C23 C 0 1 Y N N -3.642  -9.463  -18.752 -4.555 0.062  -0.517 CAK JGF 33 
JGF NAO N3  N 0 1 Y N N -2.312  -9.413  -18.850 -4.554 0.843  0.618  NAO JGF 34 
JGF CAL C24 C 0 1 Y N N -4.143  -8.564  -19.618 -5.863 -0.189 -0.812 CAL JGF 35 
JGF NAM N4  N 0 1 Y N N -3.111  -7.997  -20.302 -6.615 0.414  0.115  NAM JGF 36 
JGF CAN C25 C 0 1 Y N N -1.988  -8.546  -19.833 -5.845 1.031  0.971  CAN JGF 37 
JGF CBE C26 C 0 1 N N N -0.541  -8.173  -20.319 -6.320 1.826  2.160  CBE JGF 38 
JGF CBF C27 C 0 1 N N N -0.006  -9.069  -21.459 -5.220 2.683  2.808  CBF JGF 39 
JGF CBG C28 C 0 1 N N N 0.614   -9.895  -20.312 -5.813 2.277  4.167  CBG JGF 40 
JGF CBH C29 C 0 1 N N N 0.549   -8.700  -19.415 -6.350 1.017  3.468  CBH JGF 41 
JGF H1  H1  H 0 1 N N N -6.270  -4.791  -18.666 1.749  -3.502 4.324  H1  JGF 42 
JGF H2  H2  H 0 1 N N N -6.297  -4.340  -14.406 5.045  -4.436 1.778  H2  JGF 43 
JGF H3  H3  H 0 1 N N N -6.945  -6.709  -14.151 3.946  -3.260 -0.084 H3  JGF 44 
JGF H4  H4  H 0 1 N N N -9.467  -7.148  -17.184 3.049  -0.601 1.653  H4  JGF 45 
JGF H5  H5  H 0 1 N N N -11.484 -8.335  -17.942 3.232  1.850  1.560  H5  JGF 46 
JGF H6  H6  H 0 1 N N N -12.014 -10.553 -18.897 1.226  3.985  -0.278 H6  JGF 47 
JGF H7  H7  H 0 1 N N N -12.695 -14.112 -16.296 4.481  2.534  -1.516 H7  JGF 48 
JGF H8  H8  H 0 1 N N N -11.349 -13.051 -15.756 3.872  3.953  -2.402 H8  JGF 49 
JGF H9  H9  H 0 1 N N N -13.444 -12.542 -14.523 6.352  3.905  -2.393 H9  JGF 50 
JGF H10 H10 H 0 1 N N N -12.938 -11.148 -15.536 5.737  5.316  -1.499 H10 JGF 51 
JGF H11 H11 H 0 1 N N N -14.283 -12.209 -16.076 6.345  3.898  -0.613 H11 JGF 52 
JGF H12 H12 H 0 1 N N N -9.653  -12.075 -16.960 0.572  1.939  -1.785 H12 JGF 53 
JGF H13 H13 H 0 1 N N N -8.387  -12.177 -14.596 1.808  -1.413 -3.075 H13 JGF 54 
JGF H14 H14 H 0 1 N N N -7.495  -13.739 -13.255 0.884  -3.815 -4.683 H14 JGF 55 
JGF H15 H15 H 0 1 N N N -6.162  -14.718 -13.955 0.039  -2.807 -5.883 H15 JGF 56 
JGF H16 H16 H 0 1 N N N -5.797  -13.431 -12.756 1.613  -2.287 -5.234 H16 JGF 57 
JGF H17 H17 H 0 1 N N N -2.955  -11.567 -16.965 -4.294 -1.561 -2.882 H17 JGF 58 
JGF H18 H18 H 0 1 N N N -1.665  -9.930  -18.290 -3.774 1.191  1.077  H18 JGF 59 
JGF H19 H19 H 0 1 N N N -5.189  -8.331  -19.749 -6.227 -0.772 -1.645 H19 JGF 60 
JGF H21 H21 H 0 1 N N N -0.439  -7.100  -20.540 -7.242 2.372  1.964  H21 JGF 61 
JGF H22 H22 H 0 1 N N N -0.775  -9.588  -22.050 -4.213 2.301  2.639  H22 JGF 62 
JGF H23 H23 H 0 1 N N N 0.715   -8.588  -22.136 -5.312 3.747  2.591  H23 JGF 63 
JGF H24 H24 H 0 1 N N N -0.008  -10.740 -19.980 -5.060 2.067  4.927  H24 JGF 64 
JGF H25 H25 H 0 1 N N N 1.636   -10.249 -20.515 -6.596 2.948  4.520  H25 JGF 65 
JGF H26 H26 H 0 1 N N N 1.464   -8.090  -19.394 -7.355 0.737  3.785  H26 JGF 66 
JGF H27 H27 H 0 1 N N N 0.228   -8.915  -18.385 -5.653 0.180  3.480  H27 JGF 67 
# 
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 
JGF CBF CBE SING N N 1  
JGF CBF CBG SING N N 2  
JGF CBE CAN SING N N 3  
JGF CBE CBH SING N N 4  
JGF CBG CBH SING N N 5  
JGF NAM CAN DOUB Y N 6  
JGF NAM CAL SING Y N 7  
JGF CAN NAO SING Y N 8  
JGF CAL CAK DOUB Y N 9  
JGF NAO CAK SING Y N 10 
JGF OAZ SAX DOUB N N 11 
JGF CAK CAH SING N N 12 
JGF FBO CBI SING N N 13 
JGF OAY SAX DOUB N N 14 
JGF SAX NAW SING N N 15 
JGF SAX CBA SING N N 16 
JGF NAW CAQ SING N N 17 
JGF CAH OAG SING Y N 18 
JGF CAH CAI DOUB Y N 19 
JGF CBJ CBI SING Y N 20 
JGF CBJ CBK DOUB Y N 21 
JGF OAG CAA SING Y N 22 
JGF CAR CAQ DOUB Y N 23 
JGF CAR CAS SING Y N 24 
JGF CBI CAV DOUB Y N 25 
JGF CAQ CAP SING Y N 26 
JGF CAS CAT DOUB Y N 27 
JGF CAI CAB SING Y N 28 
JGF CAP CAJ DOUB Y N 29 
JGF FBN CBK SING N N 30 
JGF CAT CAJ SING Y N 31 
JGF CAT OAU SING N N 32 
JGF CAA CAB DOUB Y N 33 
JGF CAA CAF SING N N 34 
JGF CBK CBL SING Y N 35 
JGF CAJ CAF SING N N 36 
JGF CBA CBB SING N N 37 
JGF CAV OAU SING N N 38 
JGF CAV CBM SING Y N 39 
JGF CAB CAC SING N N 40 
JGF CAF CAE DOUB N N 41 
JGF CBL CBM DOUB Y N 42 
JGF CAC OBD DOUB N N 43 
JGF CAC NAD SING N N 44 
JGF CAE NAD SING N N 45 
JGF NAD CBC SING N N 46 
JGF CBJ H1  SING N N 47 
JGF CBL H2  SING N N 48 
JGF CBM H3  SING N N 49 
JGF CAS H4  SING N N 50 
JGF CAR H5  SING N N 51 
JGF NAW H6  SING N N 52 
JGF CBA H7  SING N N 53 
JGF CBA H8  SING N N 54 
JGF CBB H9  SING N N 55 
JGF CBB H10 SING N N 56 
JGF CBB H11 SING N N 57 
JGF CAP H12 SING N N 58 
JGF CAE H13 SING N N 59 
JGF CBC H14 SING N N 60 
JGF CBC H15 SING N N 61 
JGF CBC H16 SING N N 62 
JGF CAI H17 SING N N 63 
JGF NAO H18 SING N N 64 
JGF CAL H19 SING N N 65 
JGF CBE H21 SING N N 66 
JGF CBF H22 SING N N 67 
JGF CBF H23 SING N N 68 
JGF CBG H24 SING N N 69 
JGF CBG H25 SING N N 70 
JGF CBH H26 SING N N 71 
JGF CBH H27 SING N N 72 
# 
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 
JGF InChI            InChI                1.03  "InChI=1S/C29H26F2N4O5S/c1-3-41(37,38)34-18-8-10-24(39-25-9-7-17(30)11-22(25)31)19(12-18)21-15-35(2)29(36)20-13-26(40-27(20)21)23-14-32-28(33-23)16-5-4-6-16/h7-16,34H,3-6H2,1-2H3,(H,32,33)" 
JGF InChIKey         InChI                1.03  JYMKZGYVLHFTMM-UHFFFAOYSA-N                                                                                                                                                                   
JGF SMILES_CANONICAL CACTVS               3.385 "CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4cc(oc34)c5[nH]c(nc5)C6CCC6"                                                                                                            
JGF SMILES           CACTVS               3.385 "CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4cc(oc34)c5[nH]c(nc5)C6CCC6"                                                                                                            
JGF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2oc(c3)c4cnc([nH]4)C5CCC5)C)Oc6ccc(cc6F)F"                                                                                                              
JGF SMILES           "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2oc(c3)c4cnc([nH]4)C5CCC5)C)Oc6ccc(cc6F)F"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           JGF 
_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        "~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JGF "Create component" 2022-01-25 PDBJ 
JGF "Initial release"  2022-08-10 RCSB 
# 
