data_IGS
# 
_chem_comp.id                                    IGS 
_chem_comp.name                                  "~{N}-[3-[[5-[1-[2,6-bis(fluoranyl)-3-[(3-phenylphenyl)sulfonylamino]phenyl]-1,2,3-triazol-4-yl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]oxy]propyl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H28 F2 N8 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-30 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        658.678 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IGS 
_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        7YAW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
IGS N12 N1  N 0 1 Y N N N N N 0.950  4.461  7.215  1.055  0.839  0.753  N12 IGS 1  
IGS C13 C1  C 0 1 Y N N N N N 1.070  6.375  6.074  0.052  2.561  -0.166 C13 IGS 2  
IGS C15 C2  C 0 1 Y N N N N N 2.377  4.207  5.205  2.536  2.345  -0.609 C15 IGS 3  
IGS C17 C3  C 0 1 Y N N N N N 3.280  2.101  4.521  4.881  2.050  -0.966 C17 IGS 4  
IGS C20 C4  C 0 1 Y N N N N N 3.965  2.782  3.530  4.870  3.215  -1.760 C20 IGS 5  
IGS C26 C5  C 0 1 N N N N N N 3.279  -2.395 6.260  8.441  -1.116 0.317  C26 IGS 6  
IGS C04 C6  C 0 1 Y N N N N N -0.401 9.450  9.097  -4.407 1.589  1.541  C04 IGS 7  
IGS C05 C7  C 0 1 Y N N N N N -1.579 9.982  8.582  -4.938 2.708  0.915  C05 IGS 8  
IGS C06 C8  C 0 1 Y N N N N N -2.187 9.292  7.525  -4.122 3.536  0.166  C06 IGS 9  
IGS C07 C9  C 0 1 Y N N N N N -1.579 8.124  7.029  -2.774 3.252  0.039  C07 IGS 10 
IGS C09 C10 C 0 1 Y N N N N N -0.410 7.670  7.587  -2.236 2.132  0.663  C09 IGS 11 
IGS C14 C11 C 0 1 Y N N N N N 1.489  5.010  6.137  1.243  1.919  -0.017 C14 IGS 12 
IGS C16 C12 C 0 1 Y N N N N N 2.452  2.820  5.402  3.692  1.603  -0.385 C16 IGS 13 
IGS C18 C13 C 0 1 Y N N N N N 3.082  4.856  4.191  2.606  3.494  -1.404 C18 IGS 14 
IGS C23 C14 C 0 1 Y N N N N N 3.640  0.721  4.365  6.260  1.563  -0.965 C23 IGS 15 
IGS C25 C15 C 0 1 N N N N N N 3.834  -1.525 5.109  8.113  0.160  -0.462 C25 IGS 16 
IGS C27 C16 C 0 1 N N N N N N 1.904  -2.927 5.873  9.932  -1.430 0.175  C27 IGS 17 
IGS C29 C17 C 0 1 N N N N N N 0.426  -1.088 4.887  11.509 -3.123 0.938  C29 IGS 18 
IGS C30 C18 C 0 1 N N N N N N -0.652 -0.017 5.086  11.833 -4.380 1.705  C30 IGS 19 
IGS C31 C19 C 0 1 N N N N N N -2.012 -0.541 4.596  13.323 -4.694 1.563  C31 IGS 20 
IGS C39 C20 C 0 1 Y N N N N N 0.167  8.337  8.613  -3.053 1.303  1.420  C39 IGS 21 
IGS C41 C21 C 0 1 Y N N N N N -0.113 12.789 9.922  -6.741 -0.252 0.224  C41 IGS 22 
IGS C42 C22 C 0 1 Y N N N N N 0.907  13.167 9.063  -6.745 0.547  -0.904 C42 IGS 23 
IGS C43 C23 C 0 1 Y N N N N N 0.744  14.346 8.327  -6.694 -0.025 -2.163 C43 IGS 24 
IGS C44 C24 C 0 1 Y N N N N N -0.416 15.120 8.457  -6.638 -1.397 -2.299 C44 IGS 25 
IGS C45 C25 C 0 1 Y N N N N N -1.440 14.707 9.309  -6.633 -2.207 -1.165 C45 IGS 26 
IGS C46 C26 C 0 1 Y N N N N N -2.736 15.518 9.482  -6.572 -3.683 -1.304 C46 IGS 27 
IGS C47 C27 C 0 1 Y N N N N N -2.992 16.621 8.685  -6.572 -4.493 -0.171 C47 IGS 28 
IGS C48 C28 C 0 1 Y N N N N N -4.155 17.356 8.851  -6.516 -5.865 -0.306 C48 IGS 29 
IGS C49 C29 C 0 1 Y N N N N N -5.075 16.998 9.822  -6.459 -6.437 -1.565 C49 IGS 30 
IGS C50 C30 C 0 1 Y N N N N N -4.820 15.895 10.630 -6.458 -5.637 -2.694 C50 IGS 31 
IGS C51 C31 C 0 1 Y N N N N N -3.646 15.168 10.467 -6.520 -4.264 -2.570 C51 IGS 32 
IGS C52 C32 C 0 1 Y N N N N N -1.276 13.540 10.036 -6.685 -1.626 0.100  C52 IGS 33 
IGS F08 F1  F 0 1 N N N N N N -2.076 7.391  6.000  -1.980 4.063  -0.694 F08 IGS 34 
IGS F40 F2  F 0 1 N N N N N N 1.329  7.945  9.193  -2.534 0.214  2.028  F40 IGS 35 
IGS N03 N2  N 0 1 N N N N N N 0.447  9.931  10.142 -5.235 0.752  2.298  N03 IGS 36 
IGS N10 N3  N 0 1 Y N N N N N 0.275  6.494  7.144  -0.869 1.844  0.534  N10 IGS 37 
IGS N11 N4  N 0 1 Y N N N N N 0.222  5.368  7.846  -0.183 0.759  1.099  N11 IGS 38 
IGS N19 N5  N 0 1 Y N N N N N 3.858  4.128  3.379  3.738  3.886  -1.942 N19 IGS 39 
IGS N21 N6  N 0 1 Y N N N N N 4.679  1.857  2.845  6.155  3.407  -2.190 N21 IGS 40 
IGS N22 N7  N 0 1 Y N N N N N 4.478  0.622  3.346  6.969  2.388  -1.687 N22 IGS 41 
IGS N28 N8  N 0 1 N N N N N N 0.885  -1.891 6.027  10.247 -2.651 0.920  N28 IGS 42 
IGS O01 O1  O 0 1 N N N N N N 0.708  11.485 12.180 -7.391 1.765  1.654  O01 IGS 43 
IGS O24 O2  O 0 1 N N N N N N 3.151  -0.302 5.180  6.720  0.453  -0.329 O24 IGS 44 
IGS O38 O3  O 0 1 N N N N N N 0.884  -1.256 3.801  12.384 -2.537 0.337  O38 IGS 45 
IGS O53 O4  O 0 1 N N N N N N -1.382 11.008 11.456 -7.322 -0.503 2.702  O53 IGS 46 
IGS S02 S1  S 0 1 N N N N N N -0.035 11.285 10.944 -6.799 0.485  1.824  S02 IGS 47 
IGS H1  H1  H 0 1 N N N N N N 1.331  7.126  5.343  -0.127 3.465  -0.730 H1  IGS 48 
IGS H2  H2  H 0 1 N N N N N N 3.961  -3.238 6.444  8.199  -0.971 1.369  H2  IGS 49 
IGS H3  H3  H 0 1 N N N N N N 3.194  -1.786 7.172  7.856  -1.945 -0.081 H3  IGS 50 
IGS H4  H4  H 0 1 N N N N N N -2.007 10.890 8.981  -5.990 2.933  1.012  H4  IGS 51 
IGS H5  H5  H 0 1 N N N N N N -3.111 9.652  7.096  -4.537 4.406  -0.320 H5  IGS 52 
IGS H6  H6  H 0 1 N N N N N N 1.901  2.329  6.191  3.670  0.709  0.221  H6  IGS 53 
IGS H7  H7  H 0 1 N N N N N N 3.003  5.926  4.064  1.710  4.070  -1.579 H7  IGS 54 
IGS H8  H8  H 0 1 N N N N N N 3.647  -2.010 4.140  8.698  0.989  -0.065 H8  IGS 55 
IGS H9  H9  H 0 1 N N N N N N 4.915  -1.366 5.238  8.355  0.015  -1.515 H9  IGS 56 
IGS H10 H10 H 0 1 N N N N N N 1.652  -3.780 6.520  10.174 -1.574 -0.878 H10 IGS 57 
IGS H11 H11 H 0 1 N N N N N N 1.927  -3.257 4.824  10.517 -0.601 0.572  H11 IGS 58 
IGS H12 H12 H 0 1 N N N N N N -0.381 0.883  4.514  11.590 -4.235 2.758  H12 IGS 59 
IGS H13 H13 H 0 1 N N N N N N -0.722 0.235  6.155  11.247 -5.209 1.308  H13 IGS 60 
IGS H14 H14 H 0 1 N N N N N N -2.779 0.234  4.743  13.566 -4.838 0.510  H14 IGS 61 
IGS H15 H15 H 0 1 N N N N N N -1.945 -0.792 3.527  13.909 -3.865 1.960  H15 IGS 62 
IGS H16 H16 H 0 1 N N N N N N -2.286 -1.440 5.167  13.557 -5.603 2.118  H16 IGS 63 
IGS H17 H17 H 0 1 N N N N N N 1.801  12.569 8.965  -6.789 1.621  -0.803 H17 IGS 64 
IGS H18 H18 H 0 1 N N N N N N 1.523  14.663 7.650  -6.699 0.604  -3.041 H18 IGS 65 
IGS H19 H19 H 0 1 N N N N N N -0.518 16.038 7.897  -6.598 -1.842 -3.282 H19 IGS 66 
IGS H20 H20 H 0 1 N N N N N N -2.279 16.911 7.927  -6.616 -4.048 0.812  H20 IGS 67 
IGS H21 H21 H 0 1 N N N N N N -4.345 18.212 8.220  -6.516 -6.494 0.572  H21 IGS 68 
IGS H22 H22 H 0 1 N N N N N N -5.982 17.570 9.951  -6.415 -7.511 -1.666 H22 IGS 69 
IGS H23 H23 H 0 1 N N N N N N -5.535 15.603 11.385 -6.413 -6.089 -3.674 H23 IGS 70 
IGS H24 H24 H 0 1 N N N N N N -3.442 14.326 11.112 -6.524 -3.641 -3.452 H24 IGS 71 
IGS H25 H25 H 0 1 N N N N N N -2.062 13.210 10.699 -6.677 -2.249 0.983  H25 IGS 72 
IGS H26 H26 H 0 1 N N N N N N 0.537  9.198  10.817 -4.893 0.328  3.101  H26 IGS 73 
IGS H27 H27 H 0 1 N N N N N N 5.276  2.063  2.070  6.454  4.138  -2.753 H27 IGS 74 
IGS H28 H28 H 0 1 N N N N N N 0.491  -1.725 6.931  9.547  -3.120 1.401  H28 IGS 75 
# 
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 
IGS N21 N22 SING Y N 1  
IGS N21 C20 SING Y N 2  
IGS N22 C23 DOUB Y N 3  
IGS N19 C20 DOUB Y N 4  
IGS N19 C18 SING Y N 5  
IGS C20 C17 SING Y N 6  
IGS O38 C29 DOUB N N 7  
IGS C18 C15 DOUB Y N 8  
IGS C23 C17 SING Y N 9  
IGS C23 O24 SING N N 10 
IGS C17 C16 DOUB Y N 11 
IGS C31 C30 SING N N 12 
IGS C29 C30 SING N N 13 
IGS C29 N28 SING N N 14 
IGS C25 O24 SING N N 15 
IGS C25 C26 SING N N 16 
IGS C15 C16 SING Y N 17 
IGS C15 C14 SING N N 18 
IGS C27 N28 SING N N 19 
IGS C27 C26 SING N N 20 
IGS F08 C07 SING N N 21 
IGS C13 C14 DOUB Y N 22 
IGS C13 N10 SING Y N 23 
IGS C14 N12 SING Y N 24 
IGS C07 C06 DOUB Y N 25 
IGS C07 C09 SING Y N 26 
IGS N10 C09 SING N N 27 
IGS N10 N11 SING Y N 28 
IGS N12 N11 DOUB Y N 29 
IGS C06 C05 SING Y N 30 
IGS C09 C39 DOUB Y N 31 
IGS C43 C44 DOUB Y N 32 
IGS C43 C42 SING Y N 33 
IGS C44 C45 SING Y N 34 
IGS C05 C04 DOUB Y N 35 
IGS C39 C04 SING Y N 36 
IGS C39 F40 SING N N 37 
IGS C47 C48 DOUB Y N 38 
IGS C47 C46 SING Y N 39 
IGS C48 C49 SING Y N 40 
IGS C42 C41 DOUB Y N 41 
IGS C04 N03 SING N N 42 
IGS C45 C46 SING N N 43 
IGS C45 C52 DOUB Y N 44 
IGS C46 C51 DOUB Y N 45 
IGS C49 C50 DOUB Y N 46 
IGS C41 C52 SING Y N 47 
IGS C41 S02 SING N N 48 
IGS N03 S02 SING N N 49 
IGS C51 C50 SING Y N 50 
IGS S02 O53 DOUB N N 51 
IGS S02 O01 DOUB N N 52 
IGS C13 H1  SING N N 53 
IGS C26 H2  SING N N 54 
IGS C26 H3  SING N N 55 
IGS C05 H4  SING N N 56 
IGS C06 H5  SING N N 57 
IGS C16 H6  SING N N 58 
IGS C18 H7  SING N N 59 
IGS C25 H8  SING N N 60 
IGS C25 H9  SING N N 61 
IGS C27 H10 SING N N 62 
IGS C27 H11 SING N N 63 
IGS C30 H12 SING N N 64 
IGS C30 H13 SING N N 65 
IGS C31 H14 SING N N 66 
IGS C31 H15 SING N N 67 
IGS C31 H16 SING N N 68 
IGS C42 H17 SING N N 69 
IGS C43 H18 SING N N 70 
IGS C44 H19 SING N N 71 
IGS C47 H20 SING N N 72 
IGS C48 H21 SING N N 73 
IGS C49 H22 SING N N 74 
IGS C50 H23 SING N N 75 
IGS C51 H24 SING N N 76 
IGS C52 H25 SING N N 77 
IGS N03 H26 SING N N 78 
IGS N21 H27 SING N N 79 
IGS N28 H28 SING N N 80 
# 
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 
IGS InChI            InChI                1.06  "InChI=1S/C32H28F2N8O4S/c1-2-28(43)35-14-7-15-46-32-24-17-22(18-36-31(24)38-39-32)27-19-42(41-37-27)30-25(33)12-13-26(29(30)34)40-47(44,45)23-11-6-10-21(16-23)20-8-4-3-5-9-20/h3-6,8-13,16-19,40H,2,7,14-15H2,1H3,(H,35,43)(H,36,38,39)" 
IGS InChIKey         InChI                1.06  CWIXDXZUNUCBPW-UHFFFAOYSA-N                                                                                                                                                                                                               
IGS SMILES_CANONICAL CACTVS               3.385 "CCC(=O)NCCCOc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc(c5)c6ccccc6)c4F"                                                                                                                                                     
IGS SMILES           CACTVS               3.385 "CCC(=O)NCCCOc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc(c5)c6ccccc6)c4F"                                                                                                                                                     
IGS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)NCCCOc1c2cc(cnc2[nH]n1)c3cn(nn3)c4c(ccc(c4F)NS(=O)(=O)c5cccc(c5)c6ccccc6)F"                                                                                                                                                       
IGS SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)NCCCOc1c2cc(cnc2[nH]n1)c3cn(nn3)c4c(ccc(c4F)NS(=O)(=O)c5cccc(c5)c6ccccc6)F"                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           IGS 
_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}-[3-[[5-[1-[2,6-bis(fluoranyl)-3-[(3-phenylphenyl)sulfonylamino]phenyl]-1,2,3-triazol-4-yl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]oxy]propyl]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 
IGS "Create component" 2022-06-30 PDBJ 
IGS "Initial release"  2023-08-09 RCSB 
IGS "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            IGS 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C31 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
