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 #