data_FWU
# 
_chem_comp.id                                    FWU 
_chem_comp.name                                  "~{N}-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]isoquinoline-5-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H28 Cl N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-20 
_chem_comp.pdbx_modified_date                    2023-09-15 
_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                        494.048 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FWU 
_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        8PVP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
FWU C20 C1  C  0 1 Y N N 4.984  35.865 33.571 7.234  0.521  0.301  C20 FWU 1  
FWU C21 C2  C  0 1 Y N N 5.986  34.791 33.300 8.591  0.790  -0.235 C21 FWU 2  
FWU C22 C3  C  0 1 Y N N 5.576  33.481 33.032 8.776  1.764  -1.214 C22 FWU 3  
FWU C23 C4  C  0 1 Y N N 6.501  32.496 32.719 10.041 2.010  -1.709 C23 FWU 4  
FWU C24 C5  C  0 1 Y N N 7.846  32.799 32.658 11.124 1.292  -1.234 C24 FWU 5  
FWU C25 C6  C  0 1 Y N N 8.272  34.090 32.921 10.946 0.323  -0.263 C25 FWU 6  
FWU C26 C7  C  0 1 Y N N 7.353  35.078 33.243 9.686  0.073  0.243  C26 FWU 7  
FWU C11 C8  C  0 1 Y N N -3.049 46.166 27.082 -8.152 -0.477 2.272  C11 FWU 8  
FWU C10 C9  C  0 1 Y N N -3.070 46.261 28.465 -7.485 -1.191 1.278  C10 FWU 9  
FWU C12 C10 C  0 1 Y N N -3.853 45.279 26.429 -8.444 0.843  2.114  C12 FWU 10 
FWU C13 C11 C  0 1 Y N N -4.730 44.437 27.149 -8.069 1.497  0.930  C13 FWU 11 
FWU C14 C12 C  0 1 Y N N -4.765 44.516 28.571 -7.389 0.769  -0.082 C14 FWU 12 
FWU C15 C13 C  0 1 Y N N -5.679 43.671 29.260 -7.023 1.448  -1.258 C15 FWU 13 
FWU C16 C14 C  0 1 Y N N -6.492 42.842 28.539 -7.335 2.768  -1.374 C16 FWU 14 
FWU C17 C15 C  0 1 Y N N -5.623 43.528 26.526 -8.342 2.856  0.710  C17 FWU 15 
FWU C18 C16 C  0 1 Y N N 3.473  37.452 32.557 5.170  1.320  1.230  C18 FWU 16 
FWU C19 C17 C  0 1 Y N N 4.503  36.533 32.447 6.434  1.575  0.738  C19 FWU 17 
FWU O1  O1  O  0 1 N N N -5.356 45.379 31.280 -6.080 -2.820 -0.601 O1  FWU 18 
FWU S   S1  S  0 1 N N N -4.032 45.800 30.938 -6.258 -1.510 -1.124 S   FWU 19 
FWU O   O2  O  0 1 N N N -3.625 47.153 31.190 -6.932 -1.246 -2.346 O   FWU 20 
FWU C9  C18 C  0 1 Y N N -3.913 45.471 29.199 -7.100 -0.589 0.119  C9  FWU 21 
FWU N2  N1  N  0 1 Y N N -6.481 42.752 27.194 -7.970 3.425  -0.414 N2  FWU 22 
FWU N1  N2  N  0 1 N N N -3.031 44.852 31.789 -4.743 -0.858 -1.276 N1  FWU 23 
FWU C8  C19 C  0 1 N N N -1.725 44.375 31.315 -3.808 -0.908 -0.149 C8  FWU 24 
FWU C7  C20 C  0 1 N N N -1.620 42.883 31.555 -2.389 -0.637 -0.651 C7  FWU 25 
FWU C6  C21 C  0 1 N N N -1.005 42.530 32.908 -1.413 -0.688 0.526  C6  FWU 26 
FWU C5  C22 C  0 1 N N N 0.392  41.875 32.855 0.007  -0.417 0.023  C5  FWU 27 
FWU C4  C23 C  0 1 N N N 0.572  40.745 33.846 0.983  -0.468 1.200  C4  FWU 28 
FWU N   N3  N  0 1 N N N 1.817  39.996 33.652 2.346  -0.208 0.717  N   FWU 29 
FWU C3  C24 C  0 1 N N N 1.624  38.561 33.883 3.313  -0.250 1.823  C3  FWU 30 
FWU C2  C25 C  0 1 Y N N 2.878  37.732 33.781 4.696  0.021  1.290  C2  FWU 31 
FWU C1  C26 C  0 1 Y N N 3.382  37.121 34.917 5.488  -1.030 0.863  C1  FWU 32 
FWU C   C27 C  0 1 Y N N 4.412  36.210 34.820 6.753  -0.786 0.363  C   FWU 33 
FWU CL  CL1 CL 0 0 N N N 4.959  35.539 36.324 7.740  -2.104 -0.186 CL  FWU 34 
FWU H1  H1  H  0 1 N N N 4.525  33.233 33.069 7.932  2.325  -1.586 H1  FWU 35 
FWU H2  H2  H  0 1 N N N 6.167  31.488 32.522 10.186 2.765  -2.468 H2  FWU 36 
FWU H3  H3  H  0 1 N N N 8.564  32.032 32.406 12.112 1.488  -1.624 H3  FWU 37 
FWU H4  H4  H  0 1 N N N 9.324  34.329 32.875 11.795 -0.235 0.103  H4  FWU 38 
FWU H5  H5  H  0 1 N N N 7.697  36.080 33.452 9.549  -0.683 1.002  H5  FWU 39 
FWU H6  H6  H  0 1 N N N -2.387 46.803 26.514 -8.445 -0.981 3.182  H6  FWU 40 
FWU H7  H7  H  0 1 N N N -2.418 46.962 28.966 -7.271 -2.239 1.429  H7  FWU 41 
FWU H8  H8  H  0 1 N N N -3.819 45.220 25.351 -8.961 1.383  2.893  H8  FWU 42 
FWU H9  H9  H  0 1 N N N -5.730 43.684 30.339 -6.505 0.932  -2.053 H9  FWU 43 
FWU H10 H10 H  0 1 N N N -7.188 42.219 29.082 -7.057 3.296  -2.275 H10 FWU 44 
FWU H11 H11 H  0 1 N N N -5.608 43.459 25.448 -8.858 3.433  1.463  H11 FWU 45 
FWU H12 H12 H  0 1 N N N 3.124  37.963 31.671 4.547  2.136  1.565  H12 FWU 46 
FWU H13 H13 H  0 1 N N N 4.938  36.332 31.479 6.802  2.589  0.692  H13 FWU 47 
FWU H14 H14 H  0 1 N N N -2.843 45.352 32.634 -4.475 -0.444 -2.111 H14 FWU 48 
FWU H15 H15 H  0 1 N N N -0.924 44.893 31.863 -4.084 -0.151 0.586  H15 FWU 49 
FWU H16 H16 H  0 1 N N N -1.627 44.582 30.239 -3.848 -1.894 0.314  H16 FWU 50 
FWU H17 H17 H  0 1 N N N -2.630 42.450 31.507 -2.113 -1.393 -1.386 H17 FWU 51 
FWU H18 H18 H  0 1 N N N -0.995 42.445 30.763 -2.349 0.350  -1.114 H18 FWU 52 
FWU H19 H19 H  0 1 N N N -0.922 43.457 33.494 -1.689 0.069  1.260  H19 FWU 53 
FWU H20 H20 H  0 1 N N N -1.686 41.833 33.418 -1.452 -1.674 0.988  H20 FWU 54 
FWU H21 H21 H  0 1 N N N 0.551  41.477 31.842 0.283  -1.174 -0.711 H21 FWU 55 
FWU H22 H22 H  0 1 N N N 1.146  42.647 33.068 0.047  0.569  -0.439 H22 FWU 56 
FWU H23 H23 H  0 1 N N N 0.574  41.168 34.861 0.707  0.289  1.934  H23 FWU 57 
FWU H24 H24 H  0 1 N N N -0.274 40.050 33.740 0.944  -1.455 1.662  H24 FWU 58 
FWU H25 H25 H  0 1 N N N 2.136  40.134 32.714 2.602  -0.858 -0.011 H25 FWU 59 
FWU H27 H27 H  0 1 N N N 1.208  38.430 34.893 3.053  0.509  2.561  H27 FWU 60 
FWU H28 H28 H  0 1 N N N 0.905  38.188 33.139 3.289  -1.234 2.289  H28 FWU 61 
FWU H29 H29 H  0 1 N N N 2.966  37.360 35.885 5.113  -2.041 0.913  H29 FWU 62 
# 
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 
FWU C12 C11 DOUB Y N 1  
FWU C12 C13 SING Y N 2  
FWU C17 C13 DOUB Y N 3  
FWU C17 N2  SING Y N 4  
FWU C11 C10 SING Y N 5  
FWU C13 C14 SING Y N 6  
FWU N2  C16 DOUB Y N 7  
FWU C10 C9  DOUB Y N 8  
FWU C16 C15 SING Y N 9  
FWU C14 C9  SING Y N 10 
FWU C14 C15 DOUB Y N 11 
FWU C9  S   SING N N 12 
FWU S   O   DOUB N N 13 
FWU S   O1  DOUB N N 14 
FWU S   N1  SING N N 15 
FWU C8  C7  SING N N 16 
FWU C8  N1  SING N N 17 
FWU C7  C6  SING N N 18 
FWU C19 C18 DOUB Y N 19 
FWU C19 C20 SING Y N 20 
FWU C18 C2  SING Y N 21 
FWU C24 C23 DOUB Y N 22 
FWU C24 C25 SING Y N 23 
FWU C23 C22 SING Y N 24 
FWU C5  C6  SING N N 25 
FWU C5  C4  SING N N 26 
FWU C25 C26 DOUB Y N 27 
FWU C22 C21 DOUB Y N 28 
FWU C26 C21 SING Y N 29 
FWU C21 C20 SING N N 30 
FWU C20 C   DOUB Y N 31 
FWU N   C4  SING N N 32 
FWU N   C3  SING N N 33 
FWU C2  C3  SING N N 34 
FWU C2  C1  DOUB Y N 35 
FWU C   C1  SING Y N 36 
FWU C   CL  SING N N 37 
FWU C22 H1  SING N N 38 
FWU C23 H2  SING N N 39 
FWU C24 H3  SING N N 40 
FWU C25 H4  SING N N 41 
FWU C26 H5  SING N N 42 
FWU C11 H6  SING N N 43 
FWU C10 H7  SING N N 44 
FWU C12 H8  SING N N 45 
FWU C15 H9  SING N N 46 
FWU C16 H10 SING N N 47 
FWU C17 H11 SING N N 48 
FWU C18 H12 SING N N 49 
FWU C19 H13 SING N N 50 
FWU N1  H14 SING N N 51 
FWU C8  H15 SING N N 52 
FWU C8  H16 SING N N 53 
FWU C7  H17 SING N N 54 
FWU C7  H18 SING N N 55 
FWU C6  H19 SING N N 56 
FWU C6  H20 SING N N 57 
FWU C5  H21 SING N N 58 
FWU C5  H22 SING N N 59 
FWU C4  H23 SING N N 60 
FWU C4  H24 SING N N 61 
FWU N   H25 SING N N 62 
FWU C3  H27 SING N N 63 
FWU C3  H28 SING N N 64 
FWU C1  H29 SING N N 65 
# 
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 
FWU InChI            InChI                1.06  "InChI=1S/C27H28ClN3O2S/c28-26-18-21(12-13-24(26)22-8-3-1-4-9-22)19-29-15-5-2-6-16-31-34(32,33)27-11-7-10-23-20-30-17-14-25(23)27/h1,3-4,7-14,17-18,20,29,31H,2,5-6,15-16,19H2" 
FWU InChIKey         InChI                1.06  SPGSRHRSSFONGK-UHFFFAOYSA-N                                                                                                                                                     
FWU SMILES_CANONICAL CACTVS               3.385 "Clc1cc(CNCCCCCN[S](=O)(=O)c2cccc3cnccc23)ccc1c4ccccc4"                                                                                                                         
FWU SMILES           CACTVS               3.385 "Clc1cc(CNCCCCCN[S](=O)(=O)c2cccc3cnccc23)ccc1c4ccccc4"                                                                                                                         
FWU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2Cl)CNCCCCCNS(=O)(=O)c3cccc4c3ccnc4"                                                                                                                         
FWU SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2Cl)CNCCCCCNS(=O)(=O)c3cccc4c3ccnc4"                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           FWU 
_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}-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]isoquinoline-5-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 
FWU "Create component" 2023-07-20 PDBE 
FWU "Initial release"  2023-09-20 RCSB 
# 
