data_8FW
# 
_chem_comp.id                                    8FW 
_chem_comp.name                                  "~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(ethanimidoylamino)butyl]-3-oxidanylidene-isoindole-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-06 
_chem_comp.pdbx_modified_date                    2017-05-19 
_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                        402.449 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8FW 
_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        5N1B 
_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 
8FW C28 C1  C 0 1 Y N N -18.475 17.043 -20.754 2.223  5.782  0.875  C28 8FW 1  
8FW C29 C2  C 0 1 Y N N -18.354 17.123 -22.126 1.219  6.386  0.131  C29 8FW 2  
8FW C22 C3  C 0 1 Y N N -25.203 18.976 -26.314 1.844  -3.305 2.411  C22 8FW 3  
8FW C23 C4  C 0 1 Y N N -24.805 18.311 -25.163 1.184  -2.315 1.717  C23 8FW 4  
8FW C21 C5  C 0 1 Y N N -26.263 19.855 -26.285 2.971  -3.916 1.873  C21 8FW 5  
8FW C27 C6  C 0 1 Y N N -19.662 16.712 -20.130 2.231  4.415  1.057  C27 8FW 6  
8FW C30 C7  C 0 1 Y N N -19.428 16.875 -22.960 0.224  5.639  -0.433 C30 8FW 7  
8FW C15 C8  C 0 1 Y N N -26.524 19.399 -23.946 2.769  -2.519 -0.090 C15 8FW 8  
8FW C14 C9  C 0 1 Y N N -25.466 18.507 -23.957 1.645  -1.911 0.453  C14 8FW 9  
8FW C20 C10 C 0 1 Y N N -26.908 20.052 -25.085 3.438  -3.530 0.626  C20 8FW 10 
8FW C26 C11 C 0 1 Y N N -20.748 16.459 -20.952 1.225  3.640  0.496  C26 8FW 11 
8FW C31 C12 C 0 1 Y N N -20.611 16.545 -22.326 0.212  4.252  -0.262 C31 8FW 12 
8FW C24 C13 C 0 1 Y N N -22.668 15.991 -21.766 -0.193 2.117  -0.239 C24 8FW 13 
8FW C16 C14 C 0 1 N N N -27.411 19.821 -22.866 3.535  -2.369 -1.357 C16 8FW 14 
8FW C12 C15 C 0 1 N N N -25.003 17.769 -22.756 0.936  -0.848 -0.295 C12 8FW 15 
8FW C3  C16 C 0 1 N N N -24.014 9.697  -20.308 -6.481 -1.820 -0.028 C3  8FW 16 
8FW C19 C17 C 0 1 N N N -28.056 20.945 -24.834 4.567  -3.944 -0.229 C19 8FW 17 
8FW C2  C18 C 0 1 N N N -24.756 8.955  -21.380 -7.177 -3.103 -0.403 C2  8FW 18 
8FW C7  C19 C 0 1 N N N -24.086 13.363 -20.904 -3.022 -0.454 -0.428 C7  8FW 19 
8FW C8  C20 C 0 1 N N N -24.190 14.143 -22.190 -2.316 0.849  -0.047 C8  8FW 20 
8FW C6  C21 C 0 1 N N N -24.583 11.959 -21.153 -4.481 -0.395 0.028  C6  8FW 21 
8FW C9  C22 C 0 1 N N S -24.081 15.631 -21.925 -0.857 0.790  -0.503 C9  8FW 22 
8FW N25 N1  N 0 1 Y N N -22.034 16.111 -20.622 0.945  2.289  0.486  N25 8FW 23 
8FW N4  N2  N 0 1 N N N -23.713 9.003  -19.268 -7.132 -0.887 0.586  N4  8FW 24 
8FW N32 N3  N 0 1 Y N N -21.845 16.240 -22.821 -0.617 3.263  -0.684 N32 8FW 25 
8FW N18 N4  N 0 1 N N N -28.264 20.746 -23.419 4.556  -3.245 -1.330 N18 8FW 26 
8FW N11 N5  N 0 1 N N N -24.697 16.430 -22.972 -0.155 -0.263 0.237  N11 8FW 27 
8FW N5  N6  N 0 1 N N N -23.696 11.021 -20.481 -5.158 -1.642 -0.337 N5  8FW 28 
8FW O17 O1  O 0 1 N N N -27.407 19.403 -21.724 3.283  -1.594 -2.257 O17 8FW 29 
8FW O13 O2  O 0 1 N N N -24.900 18.366 -21.688 1.338  -0.503 -1.389 O13 8FW 30 
8FW H1  H1  H 0 1 N N N -17.608 17.247 -20.144 3.005  6.385  1.311  H1  8FW 31 
8FW H2  H2  H 0 1 N N N -17.399 17.385 -22.558 1.225  7.457  -0.003 H2  8FW 32 
8FW H3  H3  H 0 1 N N N -24.677 18.803 -27.241 1.485  -3.605 3.385  H3  8FW 33 
8FW H4  H4  H 0 1 N N N -23.968 17.630 -25.205 0.310  -1.847 2.145  H4  8FW 34 
8FW H5  H5  H 0 1 N N N -26.579 20.374 -27.178 3.481  -4.691 2.425  H5  8FW 35 
8FW H6  H6  H 0 1 N N N -19.740 16.653 -19.054 3.018  3.949  1.632  H6  8FW 36 
8FW H7  H7  H 0 1 N N N -19.348 16.935 -24.035 -0.550 6.119  -1.013 H7  8FW 37 
8FW H8  H8  H 0 1 N N N -28.596 21.577 -25.523 5.290  -4.706 0.019  H8  8FW 38 
8FW H9  H9  H 0 1 N N N -24.918 7.915  -21.062 -7.611 -3.003 -1.398 H9  8FW 39 
8FW H10 H10 H 0 1 N N N -25.728 9.440  -21.556 -6.456 -3.921 -0.402 H10 8FW 40 
8FW H11 H11 H 0 1 N N N -24.167 8.967  -22.309 -7.966 -3.312 0.318  H11 8FW 41 
8FW H12 H12 H 0 1 N N N -23.038 13.332 -20.573 -2.985 -0.585 -1.510 H12 8FW 42 
8FW H13 H13 H 0 1 N N N -24.702 13.842 -20.129 -2.523 -1.293 0.056  H13 8FW 43 
8FW H14 H14 H 0 1 N N N -25.160 13.931 -22.663 -2.814 1.688  -0.532 H14 8FW 44 
8FW H15 H15 H 0 1 N N N -23.378 13.836 -22.865 -2.353 0.979  1.034  H15 8FW 45 
8FW H16 H16 H 0 1 N N N -25.603 11.852 -20.756 -4.519 -0.265 1.110  H16 8FW 46 
8FW H17 H17 H 0 1 N N N -24.587 11.755 -22.234 -4.980 0.444  -0.457 H17 8FW 47 
8FW H18 H18 H 0 1 N N N -24.599 15.840 -20.977 -0.818 0.571  -1.571 H18 8FW 48 
8FW H19 H19 H 0 1 N N N -22.409 15.977 -19.705 1.463  1.591  0.916  H19 8FW 49 
8FW H20 H20 H 0 1 N N N -23.214 9.542  -18.589 -6.684 -0.061 0.828  H20 8FW 50 
8FW H22 H22 H 0 1 N N N -24.903 16.012 -23.857 -0.477 -0.538 1.109  H22 8FW 51 
8FW H23 H23 H 0 1 N N N -22.820 11.354 -20.132 -4.669 -2.342 -0.798 H23 8FW 52 
# 
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 
8FW C22 C21 DOUB Y N 1  
8FW C22 C23 SING Y N 2  
8FW C21 C20 SING Y N 3  
8FW C23 C14 DOUB Y N 4  
8FW C20 C19 SING N N 5  
8FW C20 C15 DOUB Y N 6  
8FW C19 N18 DOUB N N 7  
8FW C14 C15 SING Y N 8  
8FW C14 C12 SING N N 9  
8FW C15 C16 SING N N 10 
8FW N18 C16 SING N N 11 
8FW N11 C12 SING N N 12 
8FW N11 C9  SING N N 13 
8FW C30 C31 DOUB Y N 14 
8FW C30 C29 SING Y N 15 
8FW C16 O17 DOUB N N 16 
8FW N32 C31 SING Y N 17 
8FW N32 C24 DOUB Y N 18 
8FW C12 O13 DOUB N N 19 
8FW C31 C26 SING Y N 20 
8FW C8  C9  SING N N 21 
8FW C8  C7  SING N N 22 
8FW C29 C28 DOUB Y N 23 
8FW C9  C24 SING N N 24 
8FW C24 N25 SING Y N 25 
8FW C2  C3  SING N N 26 
8FW C6  C7  SING N N 27 
8FW C6  N5  SING N N 28 
8FW C26 N25 SING Y N 29 
8FW C26 C27 DOUB Y N 30 
8FW C28 C27 SING Y N 31 
8FW N5  C3  SING N N 32 
8FW C3  N4  DOUB N N 33 
8FW C28 H1  SING N N 34 
8FW C29 H2  SING N N 35 
8FW C22 H3  SING N N 36 
8FW C23 H4  SING N N 37 
8FW C21 H5  SING N N 38 
8FW C27 H6  SING N N 39 
8FW C30 H7  SING N N 40 
8FW C19 H8  SING N N 41 
8FW C2  H9  SING N N 42 
8FW C2  H10 SING N N 43 
8FW C2  H11 SING N N 44 
8FW C7  H12 SING N N 45 
8FW C7  H13 SING N N 46 
8FW C8  H14 SING N N 47 
8FW C8  H15 SING N N 48 
8FW C6  H16 SING N N 49 
8FW C6  H17 SING N N 50 
8FW C9  H18 SING N N 51 
8FW N25 H19 SING N N 52 
8FW N4  H20 SING N N 53 
8FW N11 H22 SING N N 54 
8FW N5  H23 SING N N 55 
# 
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 
8FW InChI            InChI                1.03  "InChI=1S/C22H22N6O2/c1-13(23)24-11-5-10-18(20-26-16-8-2-3-9-17(16)27-20)28-21(29)15-7-4-6-14-12-25-22(30)19(14)15/h2-4,6-9,12,18H,5,10-11H2,1H3,(H2,23,24)(H,26,27)(H,28,29)/t18-/m0/s1" 
8FW InChIKey         InChI                1.03  YBTBNNSKYRVVMF-SFHVURJKSA-N                                                                                                                                                               
8FW SMILES_CANONICAL CACTVS               3.385 "CC(=N)NCCC[C@H](NC(=O)c1cccc2C=NC(=O)c12)c3[nH]c4ccccc4n3"                                                                                                                               
8FW SMILES           CACTVS               3.385 "CC(=N)NCCC[CH](NC(=O)c1cccc2C=NC(=O)c12)c3[nH]c4ccccc4n3"                                                                                                                                
8FW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\C)/NCCC[C@@H](c1[nH]c2ccccc2n1)NC(=O)c3cccc4c3C(=O)N=C4"                                                                                                                        
8FW SMILES           "OpenEye OEToolkits" 2.0.6 "CC(=N)NCCCC(c1[nH]c2ccccc2n1)NC(=O)c3cccc4c3C(=O)N=C4"                                                                                                                                   
# 
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 
8FW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(ethanimidoylamino)butyl]-3-oxidanylidene-isoindole-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8FW "Create component" 2017-02-06 RCSB 
8FW "Initial release"  2017-05-24 RCSB 
# 
