data_8HT
# 
_chem_comp.id                                    8HT 
_chem_comp.name                                  "~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(2-fluoranylethanimidoylamino)butyl]-4-phenyl-benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H26 F N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-07 
_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                        443.516 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8HT 
_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        5N0M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
8HT C23 C1  C 0 1 Y N N -27.440 21.992 -29.729 -8.423 -1.506 -0.883 C23 8HT 1  
8HT C22 C2  C 0 1 Y N N -26.711 22.684 -28.786 -7.380 -1.816 -1.737 C22 8HT 2  
8HT C24 C3  C 0 1 Y N N -27.803 20.681 -29.499 -8.178 -0.837 0.303  C24 8HT 3  
8HT C30 C4  C 0 1 Y N N -18.663 17.129 -21.551 2.355  6.497  -1.131 C30 8HT 4  
8HT C31 C5  C 0 1 Y N N -18.931 17.247 -20.196 3.672  6.333  -0.727 C31 8HT 5  
8HT C21 C6  C 0 1 Y N N -26.340 22.052 -27.618 -6.088 -1.458 -1.410 C21 8HT 6  
8HT C25 C7  C 0 1 Y N N -27.432 20.061 -28.323 -6.890 -0.474 0.640  C25 8HT 7  
8HT C16 C8  C 0 1 Y N N -26.699 20.489 -24.908 -3.395 -0.707 -0.720 C16 8HT 8  
8HT C18 C9  C 0 1 Y N N -25.446 18.968 -26.257 -4.199 0.278  1.335  C18 8HT 9  
8HT C15 C10 C 0 1 Y N N -26.276 19.820 -23.774 -2.108 -0.348 -0.390 C15 8HT 10 
8HT C19 C11 C 0 1 Y N N -25.019 18.296 -25.131 -2.911 0.628  1.672  C19 8HT 11 
8HT C29 C12 C 0 1 Y N N -19.629 16.779 -22.477 1.455  5.459  -1.019 C29 8HT 12 
8HT C32 C13 C 0 1 Y N N -20.187 17.009 -19.676 4.101  5.141  -0.216 C32 8HT 13 
8HT C20 C14 C 0 1 Y N N -26.697 20.739 -27.372 -5.835 -0.784 -0.217 C20 8HT 14 
8HT C17 C15 C 0 1 Y N N -26.285 20.067 -26.160 -4.449 -0.396 0.140  C17 8HT 15 
8HT C14 C16 C 0 1 Y N N -25.436 18.726 -23.893 -1.856 0.322  0.809  C14 8HT 16 
8HT C28 C17 C 0 1 Y N N -20.900 16.531 -21.975 1.871  4.242  -0.497 C28 8HT 17 
8HT C33 C18 C 0 1 Y N N -21.138 16.649 -20.608 3.208  4.073  -0.098 C33 8HT 18 
8HT C26 C19 C 0 1 Y N N -22.954 16.075 -21.689 2.176  2.197  0.276  C26 8HT 19 
8HT C12 C20 C 0 1 N N N -24.966 17.997 -22.703 -0.473 0.697  1.171  C12 8HT 20 
8HT C3  C21 C 0 1 N N N -24.169 9.874  -20.271 4.305  -4.895 -0.213 C3  8HT 21 
8HT C2  C22 C 0 1 N N N -24.618 9.245  -21.578 4.127  -6.302 0.298  C2  8HT 22 
8HT C7  C23 C 0 1 N N N -24.078 13.478 -21.031 2.718  -1.585 0.501  C7  8HT 23 
8HT C8  C24 C 0 1 N N N -24.534 14.302 -22.204 2.899  -0.157 -0.018 C8  8HT 24 
8HT C6  C25 C 0 1 N N N -24.434 12.062 -21.338 3.701  -2.515 -0.213 C6  8HT 25 
8HT C9  C26 C 0 1 N N S -24.377 15.744 -21.850 1.916  0.773  0.696  C9  8HT 26 
8HT N27 N1  N 0 1 Y N N -22.049 16.171 -22.638 1.245  3.035  -0.255 N27 8HT 27 
8HT N4  N2  N 0 1 N N N -23.986 9.103  -19.247 5.192  -4.644 -1.120 N4  8HT 28 
8HT N34 N3  N 0 1 Y N N -22.455 16.345 -20.445 3.324  2.802  0.366  N34 8HT 29 
8HT N11 N4  N 0 1 N N N -24.958 16.618 -22.860 0.544  0.401  0.338  N11 8HT 30 
8HT N5  N5  N 0 1 N N N -24.040 11.241 -20.216 3.528  -3.882 0.284  N5  8HT 31 
8HT O13 O1  O 0 1 N N N -24.630 18.633 -21.705 -0.253 1.272  2.219  O13 8HT 32 
8HT H1  H1  H 0 1 N N N -27.728 22.477 -30.650 -9.433 -1.784 -1.145 H1  8HT 33 
8HT H2  H2  H 0 1 N N N -26.433 23.713 -28.960 -7.577 -2.339 -2.661 H2  8HT 34 
8HT H3  H3  H 0 1 N N N -28.376 20.141 -30.238 -8.996 -0.598 0.966  H3  8HT 35 
8HT H4  H4  H 0 1 N N N -17.658 17.318 -21.898 2.032  7.446  -1.533 H4  8HT 36 
8HT H5  H5  H 0 1 N N N -18.133 17.534 -19.527 4.365  7.157  -0.817 H5  8HT 37 
8HT H6  H6  H 0 1 N N N -25.761 22.591 -26.883 -5.274 -1.701 -2.078 H6  8HT 38 
8HT H7  H7  H 0 1 N N N -27.720 19.035 -28.145 -6.700 0.049  1.565  H7  8HT 39 
8HT H8  H8  H 0 1 N N N -27.354 21.343 -24.817 -3.590 -1.226 -1.647 H8  8HT 40 
8HT H9  H9  H 0 1 N N N -25.121 18.632 -27.231 -5.015 0.519  2.000  H9  8HT 41 
8HT H10 H10 H 0 1 N N N -26.600 20.150 -22.798 -1.293 -0.586 -1.058 H10 8HT 42 
8HT H11 H11 H 0 1 N N N -24.364 17.442 -25.220 -2.718 1.151  2.598  H11 8HT 43 
8HT H12 H12 H 0 1 N N N -19.407 16.703 -23.531 0.431  5.592  -1.335 H12 8HT 44 
8HT H13 H13 H 0 1 N N N -20.408 17.098 -18.623 5.128  5.024  0.095  H13 8HT 45 
8HT H14 H14 H 0 1 N N N -24.715 10.016 -22.356 4.318  -6.326 1.371  H14 8HT 46 
8HT H15 H15 H 0 1 N N N -23.891 8.486  -21.903 3.107  -6.633 0.103  H15 8HT 47 
8HT H17 H17 H 0 1 N N N -22.990 13.575 -20.899 2.909  -1.609 1.574  H17 8HT 48 
8HT H18 H18 H 0 1 N N N -24.589 13.807 -20.115 1.698  -1.916 0.306  H18 8HT 49 
8HT H19 H19 H 0 1 N N N -25.590 14.085 -22.423 3.919  0.174  0.177  H19 8HT 50 
8HT H20 H20 H 0 1 N N N -23.920 14.066 -23.086 2.708  -0.133 -1.091 H20 8HT 51 
8HT H21 H21 H 0 1 N N N -25.519 11.978 -21.498 3.511  -2.491 -1.285 H21 8HT 52 
8HT H22 H22 H 0 1 N N N -23.903 11.733 -22.244 4.721  -2.184 -0.017 H22 8HT 53 
8HT H23 H23 H 0 1 N N N -24.888 15.922 -20.892 2.047  0.682  1.774  H23 8HT 54 
8HT H24 H24 H 0 1 N N N -22.169 16.017 -23.619 0.315  2.825  -0.430 H24 8HT 55 
8HT H25 H25 H 0 1 N N N -23.743 9.621  -18.427 5.307  -3.739 -1.449 H25 8HT 56 
8HT H27 H27 H 0 1 N N N -25.359 16.216 -23.683 0.369  -0.057 -0.499 H27 8HT 57 
8HT H28 H28 H 0 1 N N N -23.670 11.671 -19.392 2.863  -4.071 0.965  H28 8HT 58 
8HT F1  F1  F 0 1 N N N -26.117 8.525  -21.282 5.026  -7.152 -0.354 F1  8HT 59 
# 
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 
8HT C23 C24 DOUB Y N 1  
8HT C23 C22 SING Y N 2  
8HT C24 C25 SING Y N 3  
8HT C22 C21 DOUB Y N 4  
8HT C25 C20 DOUB Y N 5  
8HT C21 C20 SING Y N 6  
8HT C20 C17 SING N N 7  
8HT C18 C17 DOUB Y N 8  
8HT C18 C19 SING Y N 9  
8HT C17 C16 SING Y N 10 
8HT C19 C14 DOUB Y N 11 
8HT C16 C15 DOUB Y N 12 
8HT C14 C15 SING Y N 13 
8HT C14 C12 SING N N 14 
8HT N11 C12 SING N N 15 
8HT N11 C9  SING N N 16 
8HT C12 O13 DOUB N N 17 
8HT N27 C28 SING Y N 18 
8HT N27 C26 SING Y N 19 
8HT C29 C28 DOUB Y N 20 
8HT C29 C30 SING Y N 21 
8HT C8  C9  SING N N 22 
8HT C8  C7  SING N N 23 
8HT C28 C33 SING Y N 24 
8HT C9  C26 SING N N 25 
8HT C26 N34 DOUB Y N 26 
8HT C2  C3  SING N N 27 
8HT C30 C31 DOUB Y N 28 
8HT C6  C7  SING N N 29 
8HT C6  N5  SING N N 30 
8HT C33 N34 SING Y N 31 
8HT C33 C32 DOUB Y N 32 
8HT C3  N5  SING N N 33 
8HT C3  N4  DOUB N N 34 
8HT C31 C32 SING Y N 35 
8HT C23 H1  SING N N 36 
8HT C22 H2  SING N N 37 
8HT C24 H3  SING N N 38 
8HT C30 H4  SING N N 39 
8HT C31 H5  SING N N 40 
8HT C21 H6  SING N N 41 
8HT C25 H7  SING N N 42 
8HT C16 H8  SING N N 43 
8HT C18 H9  SING N N 44 
8HT C15 H10 SING N N 45 
8HT C19 H11 SING N N 46 
8HT C29 H12 SING N N 47 
8HT C32 H13 SING N N 48 
8HT C2  H14 SING N N 49 
8HT C2  H15 SING N N 50 
8HT C7  H17 SING N N 51 
8HT C7  H18 SING N N 52 
8HT C8  H19 SING N N 53 
8HT C8  H20 SING N N 54 
8HT C6  H21 SING N N 55 
8HT C6  H22 SING N N 56 
8HT C9  H23 SING N N 57 
8HT N27 H24 SING N N 58 
8HT N4  H25 SING N N 59 
8HT N11 H27 SING N N 60 
8HT N5  H28 SING N N 61 
8HT C2  F1  SING N N 62 
# 
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 
8HT InChI            InChI                1.03  "InChI=1S/C26H26FN5O/c27-17-24(28)29-16-6-11-23(25-30-21-9-4-5-10-22(21)31-25)32-26(33)20-14-12-19(13-15-20)18-7-2-1-3-8-18/h1-5,7-10,12-15,23H,6,11,16-17H2,(H2,28,29)(H,30,31)(H,32,33)/t23-/m0/s1" 
8HT InChIKey         InChI                1.03  YLSHDLCSANAKPH-QHCPKHFHSA-N                                                                                                                                                                           
8HT SMILES_CANONICAL CACTVS               3.385 "FCC(=N)NCCC[C@H](NC(=O)c1ccc(cc1)c2ccccc2)c3[nH]c4ccccc4n3"                                                                                                                                          
8HT SMILES           CACTVS               3.385 "FCC(=N)NCCC[CH](NC(=O)c1ccc(cc1)c2ccccc2)c3[nH]c4ccccc4n3"                                                                                                                                           
8HT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\CF)/NCCC[C@@H](c1[nH]c2ccccc2n1)NC(=O)c3ccc(cc3)c4ccccc4"                                                                                                                                   
8HT SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(cc2)C(=O)NC(CCCNC(=N)CF)c3[nH]c4ccccc4n3"                                                                                                                                            
# 
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 
8HT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(2-fluoranylethanimidoylamino)butyl]-4-phenyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8HT "Create component"   2017-02-07 EBI  
8HT "Other modification" 2017-02-07 EBI  
8HT "Initial release"    2017-05-24 RCSB 
# 
