data_5SU
# 
_chem_comp.id                                    5SU 
_chem_comp.name                                  "methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H26 Cl N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-11-24 
_chem_comp.pdbx_modified_date                    2016-04-08 
_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                        580.036 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5SU 
_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        5EXN 
_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 
5SU C18 C1  C  0 1 N N N -3.010 10.065 -18.273 -1.637 0.849  -0.200 C18 5SU 1  
5SU C16 C2  C  0 1 Y N N -0.083 6.204  -17.534 -1.128 3.661  -1.799 C16 5SU 2  
5SU C15 C3  C  0 1 N N N -0.679 7.212  -18.501 -0.036 3.734  -0.764 C15 5SU 3  
5SU C20 C4  C  0 1 Y N N 0.986  5.381  -17.952 -0.806 3.523  -3.136 C20 5SU 4  
5SU C21 C5  C  0 1 Y N N 1.547  4.436  -17.080 -1.808 3.451  -4.085 C21 5SU 5  
5SU C22 C6  C  0 1 Y N N 1.058  4.319  -15.767 -3.133 3.516  -3.697 C22 5SU 6  
5SU C23 C7  C  0 1 Y N N 0.020  5.132  -15.346 -3.456 3.654  -2.360 C23 5SU 7  
5SU C24 C8  C  0 1 Y N N -0.562 6.050  -16.222 -2.453 3.728  -1.411 C24 5SU 8  
5SU C11 C9  C  0 1 Y N N 1.800  10.832 -11.262 7.234  -0.530 0.548  C11 5SU 9  
5SU C12 C10 C  0 1 Y N N 2.379  11.709 -12.191 7.140  0.273  1.678  C12 5SU 10 
5SU C34 C11 C  0 1 Y N N -6.400 13.119 -22.924 -6.912 -2.289 1.907  C34 5SU 11 
5SU C33 C12 C  0 1 Y N N -5.073 13.522 -22.929 -6.430 -2.906 0.769  C33 5SU 12 
5SU C1  C13 C  0 1 Y N N 0.014  9.317  -17.341 1.476  2.383  0.664  C1  5SU 13 
5SU N2  N1  N  0 1 Y N N 0.904  9.757  -18.245 1.406  3.139  1.743  N2  5SU 14 
5SU C3  C14 C  0 1 Y N N 1.967  10.431 -17.777 2.403  3.224  2.603  C3  5SU 15 
5SU C4  C15 C  0 1 Y N N 2.198  10.662 -16.434 3.571  2.517  2.406  C4  5SU 16 
5SU C5  C16 C  0 1 Y N N 1.263  10.204 -15.498 3.688  1.703  1.275  C5  5SU 17 
5SU C6  C17 C  0 1 Y N N 0.149  9.526  -15.997 2.607  1.642  0.390  C6  5SU 18 
5SU C7  C18 C  0 1 Y N N 1.417  10.450 -14.036 4.924  0.924  1.022  C7  5SU 19 
5SU C8  C19 C  0 1 Y N N 2.169  11.528 -13.550 5.992  0.998  1.916  C8  5SU 20 
5SU C9  C20 C  0 1 Y N N 1.011  9.779  -11.732 6.174  -0.601 -0.348 C9  5SU 21 
5SU C10 C21 C  0 1 Y N N 0.845  9.584  -13.094 5.024  0.122  -0.114 C10 5SU 22 
5SU N13 N2  N  0 1 N N N 1.963  10.897 -9.857  8.400  -1.264 0.309  N13 5SU 23 
5SU C14 C22 C  0 1 N N S -1.141 8.532  -17.873 0.302  2.323  -0.279 C14 5SU 24 
5SU N17 N3  N  0 1 N N N -1.981 9.290  -18.799 -0.855 1.756  0.418  N17 5SU 25 
5SU O19 O1  O  0 1 N N N -3.147 10.253 -17.052 -1.381 0.500  -1.338 O19 5SU 26 
5SU C25 C23 C  0 1 N N N 2.730  11.784 -9.170  8.323  -2.487 -0.252 C25 5SU 27 
5SU O26 O2  O  0 1 N N N 3.326  12.735 -9.647  7.251  -2.916 -0.629 O26 5SU 28 
5SU O27 O3  O  0 1 N N N 2.709  11.466 -7.870  9.435  -3.232 -0.395 O27 5SU 29 
5SU C28 C24 C  0 1 N N N 3.376  12.425 -6.963  9.278  -4.539 -1.008 C28 5SU 30 
5SU C29 C25 C  0 1 N N N -3.857 10.786 -19.218 -2.789 0.279  0.498  C29 5SU 31 
5SU C30 C26 C  0 1 N N N -3.608 11.026 -20.478 -3.568 -0.634 -0.119 C30 5SU 32 
5SU C31 C27 C  0 1 Y N N -4.518 11.758 -21.355 -4.726 -1.207 0.582  C31 5SU 33 
5SU C32 C28 C  0 1 Y N N -4.122 12.843 -22.157 -5.339 -2.374 0.099  C32 5SU 34 
5SU C35 C29 C  0 1 Y N N -6.773 12.046 -22.148 -6.311 -1.136 2.389  C35 5SU 35 
5SU C36 C30 C  0 1 Y N N -5.866 11.369 -21.364 -5.221 -0.596 1.739  C36 5SU 36 
5SU N37 N4  N  0 1 Y N N -2.742 13.226 -22.252 -4.850 -2.999 -1.054 N37 5SU 37 
5SU C38 C31 C  0 1 Y N N -1.922 13.361 -23.298 -5.566 -3.472 -2.097 C38 5SU 38 
5SU N39 N5  N  0 1 Y N N -0.734 13.712 -22.887 -4.716 -3.974 -2.955 N39 5SU 39 
5SU N40 N6  N  0 1 Y N N -0.827 13.796 -21.538 -3.512 -3.850 -2.525 N40 5SU 40 
5SU N41 N7  N  0 1 Y N N -2.030 13.516 -21.133 -3.507 -3.262 -1.378 N41 5SU 41 
5SU CL4 CL1 CL 0 0 N N N -8.429 11.518 -22.179 -6.933 -0.370 3.817  CL4 5SU 42 
5SU H53 H1  H  0 1 N N N -1.549 6.744  -18.986 0.852  4.189  -1.204 H53 5SU 43 
5SU H52 H2  H  0 1 N N N 0.082  7.445  -19.260 -0.373 4.337  0.079  H52 5SU 44 
5SU H55 H3  H  0 1 N N N 1.376  5.480  -18.954 0.230  3.471  -3.439 H55 5SU 45 
5SU H56 H4  H  0 1 N N N 2.352  3.800  -17.416 -1.556 3.343  -5.130 H56 5SU 46 
5SU H57 H5  H  0 1 N N N 1.491  3.598  -15.090 -3.916 3.461  -4.439 H57 5SU 47 
5SU H58 H6  H  0 1 N N N -0.343 5.056  -14.332 -4.491 3.705  -2.057 H58 5SU 48 
5SU H59 H7  H  0 1 N N N -1.394 6.651  -15.886 -2.706 3.832  -0.366 H59 5SU 49 
5SU H49 H8  H  0 1 N N N 2.991  12.529 -11.846 7.966  0.330  2.371  H49 5SU 50 
5SU H66 H9  H  0 1 N N N -7.132 13.641 -23.522 -7.765 -2.705 2.422  H66 5SU 51 
5SU H65 H10 H  0 1 N N N -4.771 14.365 -23.532 -6.904 -3.804 0.400  H65 5SU 52 
5SU H43 H11 H  0 1 N N N 2.682  10.814 -18.490 2.303  3.856  3.474  H43 5SU 53 
5SU H44 H12 H  0 1 N N N 3.085  11.187 -16.112 4.383  2.591  3.114  H44 5SU 54 
5SU H45 H13 H  0 1 N N N -0.609 9.165  -15.318 2.657  1.025  -0.495 H45 5SU 55 
5SU H46 H14 H  0 1 N N N 2.594  12.233 -14.249 5.918  1.622  2.794  H46 5SU 56 
5SU H47 H15 H  0 1 N N N 0.528  9.114  -11.031 6.251  -1.223 -1.227 H47 5SU 57 
5SU H48 H16 H  0 1 N N N 0.260  8.744  -13.438 4.198  0.063  -0.808 H48 5SU 58 
5SU H50 H17 H  0 1 N N N 1.463  10.222 -9.315  9.264  -0.892 0.547  H50 5SU 59 
5SU H51 H18 H  0 1 N N N -1.768 8.263  -17.010 0.554  1.695  -1.134 H51 5SU 60 
5SU H54 H19 H  0 1 N N N -1.820 9.252  -19.785 -1.059 2.034  1.325  H54 5SU 61 
5SU H62 H20 H  0 1 N N N 3.298  12.065 -5.926  10.248 -5.034 -1.063 H62 5SU 62 
5SU H61 H21 H  0 1 N N N 4.437  12.515 -7.241  8.596  -5.142 -0.408 H61 5SU 63 
5SU H60 H22 H  0 1 N N N 2.890  13.408 -7.047  8.872  -4.423 -2.013 H60 5SU 64 
5SU H63 H23 H  0 1 N N N -4.793 11.163 -18.833 -3.016 0.588  1.508  H63 5SU 65 
5SU H64 H24 H  0 1 N N N -2.679 10.664 -20.893 -3.341 -0.944 -1.129 H64 5SU 66 
5SU H67 H25 H  0 1 N N N -6.192 10.538 -20.756 -4.756 0.302  2.118  H67 5SU 67 
5SU H68 H26 H  0 1 N N N -2.201 13.203 -24.329 -6.640 -3.442 -2.203 H68 5SU 68 
# 
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 
5SU C38 N39 DOUB Y N 1  
5SU C38 N37 SING Y N 2  
5SU C33 C34 DOUB Y N 3  
5SU C33 C32 SING Y N 4  
5SU C34 C35 SING Y N 5  
5SU N39 N40 SING Y N 6  
5SU N37 C32 SING N N 7  
5SU N37 N41 SING Y N 8  
5SU CL4 C35 SING N N 9  
5SU C32 C31 DOUB Y N 10 
5SU C35 C36 DOUB Y N 11 
5SU N40 N41 DOUB Y N 12 
5SU C36 C31 SING Y N 13 
5SU C31 C30 SING N N 14 
5SU C30 C29 DOUB N E 15 
5SU C29 C18 SING N N 16 
5SU N17 C18 SING N N 17 
5SU N17 C14 SING N N 18 
5SU C15 C14 SING N N 19 
5SU C15 C16 SING N N 20 
5SU C18 O19 DOUB N N 21 
5SU N2  C3  DOUB Y N 22 
5SU N2  C1  SING Y N 23 
5SU C20 C16 DOUB Y N 24 
5SU C20 C21 SING Y N 25 
5SU C14 C1  SING N N 26 
5SU C3  C4  SING Y N 27 
5SU C16 C24 SING Y N 28 
5SU C1  C6  DOUB Y N 29 
5SU C21 C22 DOUB Y N 30 
5SU C4  C5  DOUB Y N 31 
5SU C24 C23 DOUB Y N 32 
5SU C6  C5  SING Y N 33 
5SU C22 C23 SING Y N 34 
5SU C5  C7  SING N N 35 
5SU C7  C8  DOUB Y N 36 
5SU C7  C10 SING Y N 37 
5SU C8  C12 SING Y N 38 
5SU C10 C9  DOUB Y N 39 
5SU C12 C11 DOUB Y N 40 
5SU C9  C11 SING Y N 41 
5SU C11 N13 SING N N 42 
5SU N13 C25 SING N N 43 
5SU O26 C25 DOUB N N 44 
5SU C25 O27 SING N N 45 
5SU O27 C28 SING N N 46 
5SU C15 H53 SING N N 47 
5SU C15 H52 SING N N 48 
5SU C20 H55 SING N N 49 
5SU C21 H56 SING N N 50 
5SU C22 H57 SING N N 51 
5SU C23 H58 SING N N 52 
5SU C24 H59 SING N N 53 
5SU C12 H49 SING N N 54 
5SU C34 H66 SING N N 55 
5SU C33 H65 SING N N 56 
5SU C3  H43 SING N N 57 
5SU C4  H44 SING N N 58 
5SU C6  H45 SING N N 59 
5SU C8  H46 SING N N 60 
5SU C9  H47 SING N N 61 
5SU C10 H48 SING N N 62 
5SU N13 H50 SING N N 63 
5SU C14 H51 SING N N 64 
5SU N17 H54 SING N N 65 
5SU C28 H62 SING N N 66 
5SU C28 H61 SING N N 67 
5SU C28 H60 SING N N 68 
5SU C29 H63 SING N N 69 
5SU C30 H64 SING N N 70 
5SU C36 H67 SING N N 71 
5SU C38 H68 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 
5SU InChI            InChI                1.03  
"InChI=1S/C31H26ClN7O3/c1-42-31(41)35-26-11-7-22(8-12-26)23-15-16-33-27(19-23)28(17-21-5-3-2-4-6-21)36-30(40)14-9-24-18-25(32)10-13-29(24)39-20-34-37-38-39/h2-16,18-20,28H,17H2,1H3,(H,35,41)(H,36,40)/b14-9+/t28-/m0/s1" 
5SU InChIKey         InChI                1.03  ZBUQQUJRHVSUJI-CWBDRXANSA-N 
5SU SMILES_CANONICAL CACTVS               3.385 "COC(=O)Nc1ccc(cc1)c2ccnc(c2)[C@H](Cc3ccccc3)NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5" 
5SU SMILES           CACTVS               3.385 "COC(=O)Nc1ccc(cc1)c2ccnc(c2)[CH](Cc3ccccc3)NC(=O)C=Cc4cc(Cl)ccc4n5cnnn5" 
5SU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COC(=O)Nc1ccc(cc1)c2ccnc(c2)[C@H](Cc3ccccc3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl" 
5SU SMILES           "OpenEye OEToolkits" 2.0.4 "COC(=O)Nc1ccc(cc1)c2ccnc(c2)C(Cc3ccccc3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl" 
# 
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 
5SU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5SU "Create component" 2015-11-24 RCSB 
5SU "Initial release"  2016-04-13 RCSB 
# 
