data_5UT
# 
_chem_comp.id                                    5UT 
_chem_comp.name                                  "1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H29 Cl N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-12-03 
_chem_comp.pdbx_modified_date                    2016-01-08 
_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                        432.944 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5UT 
_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        5F2E 
_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 
5UT C1  C1  C  0 1 N N N 18.277 8.232  -9.437  5.143   -2.111 0.537  C1  5UT 1  
5UT C2  C2  C  0 1 Y N N 18.585 9.490  -8.585  4.887   -0.716 0.030  C2  5UT 2  
5UT C3  C3  C  0 1 Y N N 19.687 10.292 -8.761  5.904   -0.007 -0.584 C3  5UT 3  
5UT C4  C4  C  0 1 Y N N 19.947 11.415 -8.000  5.674   1.275  -1.052 C4  5UT 4  
5UT C5  C5  C  0 1 Y N N 19.137 11.687 -6.946  4.424   1.851  -0.907 C5  5UT 5  
5UT C6  C6  C  0 1 Y N N 17.971 10.908 -6.732  3.398   1.138  -0.289 C6  5UT 6  
5UT C10 C7  C  0 1 N N N 12.672 8.213  -7.255  -2.549  -0.791 1.088  C10 5UT 7  
5UT C11 C8  C  0 1 N N N 11.375 6.192  -7.059  -4.963  -0.762 0.896  C11 5UT 8  
5UT C14 C9  C  0 1 N N N 8.853  4.426  -3.992  -8.005  -1.234 -2.083 C14 5UT 9  
5UT C18 C10 C  0 1 N N N 14.798 7.125  -5.645  -2.553  2.119  1.141  C18 5UT 10 
5UT C20 C11 C  0 1 N N N 19.230 7.061  -9.477  4.174   -3.211 0.099  C20 5UT 11 
5UT O2  O1  O  0 1 N N N 16.088 9.090  -4.365  -0.187  2.922  0.071  O2  5UT 12 
5UT C8  C12 C  0 1 N N N 15.528 9.455  -5.379  -0.195  1.805  0.543  C8  5UT 13 
5UT C7  C13 C  0 1 N N N 15.677 10.889 -5.861  1.055   0.964  0.509  C7  5UT 14 
5UT N   N1  N  0 1 N N N 17.073 11.298 -5.774  2.132   1.716  -0.140 N   5UT 15 
5UT O   O2  O  0 1 N N N 19.291 12.807 -6.171  4.196   3.111  -1.366 O   5UT 16 
5UT CL  CL1 CL 0 0 N N N 20.819 9.926  -10.087 7.473   -0.727 -0.766 CL  5UT 17 
5UT C19 C14 C  0 1 Y N N 17.760 9.790  -7.515  3.634   -0.148 0.173  C19 5UT 18 
5UT C21 C15 C  0 1 N N N 17.840 6.935  -8.759  5.588   -3.163 -0.481 C21 5UT 19 
5UT C   C16 C  0 1 N N N 17.604 8.562  -10.736 5.725   -2.204 1.949  C   5UT 20 
5UT N1  N2  N  0 1 N N N 14.792 8.548  -6.054  -1.321  1.315  1.098  N1  5UT 21 
5UT C17 C17 C  0 1 N N N 13.377 6.567  -5.606  -3.702  1.280  0.573  C17 5UT 22 
5UT N2  N3  N  0 1 N N N 12.703 6.811  -6.843  -3.770  -0.000 1.291  N2  5UT 23 
5UT C9  C18 C  0 1 N N N 14.072 8.846  -7.311  -1.352  -0.036 1.676  C9  5UT 24 
5UT C16 C19 C  0 1 N N N 11.381 4.693  -6.806  -6.288  -0.039 1.196  C16 5UT 25 
5UT N3  N4  N  0 1 N N N 10.501 4.845  -5.675  -6.730  -0.512 -0.130 N3  5UT 26 
5UT C12 C20 C  0 1 N N N 10.439 6.326  -5.850  -5.332  -0.609 -0.591 C12 5UT 27 
5UT C13 C21 C  0 1 N N N 9.809  3.944  -5.012  -7.930  -0.756 -0.694 C13 5UT 28 
5UT O1  O3  O  0 1 N N N 9.987  2.721  -5.306  -8.949  -0.581 -0.055 O1  5UT 29 
5UT C15 C22 C  0 1 N N N 7.430  4.055  -4.441  -9.189  -1.475 -2.640 C15 5UT 30 
5UT H1  H1  H  0 1 N N N 20.777 12.063 -8.239  6.470   1.826  -1.531 H1  5UT 31 
5UT H2  H2  H  0 1 N N N 12.059 8.777  -6.537  -2.652  -1.755 1.586  H2  5UT 32 
5UT H3  H3  H  0 1 N N N 12.217 8.276  -8.255  -2.391  -0.948 0.021  H3  5UT 33 
5UT H4  H4  H  0 1 N N N 10.898 6.473  -8.009  -4.939  -1.796 1.240  H4  5UT 34 
5UT H5  H5  H  0 1 N N N 9.111  4.951  -3.084  -7.100  -1.389 -2.651 H5  5UT 35 
5UT H7  H7  H  0 1 N N N 15.394 6.545  -6.365  -2.774  2.394  2.172  H7  5UT 36 
5UT H8  H8  H  0 1 N N N 15.247 7.039  -4.644  -2.426  3.020  0.541  H8  5UT 37 
5UT H9  H9  H  0 1 N N N 19.412 6.530  -10.423 3.951   -4.001 0.817  H9  5UT 38 
5UT H10 H10 H  0 1 N N N 20.157 7.084  -8.885  3.351   -2.925 -0.556 H10 5UT 39 
5UT H11 H11 H  0 1 N N N 15.063 11.551 -5.233  1.351   0.712  1.528  H11 5UT 40 
5UT H12 H12 H  0 1 N N N 15.341 10.960 -6.906  0.863   0.049  -0.050 H12 5UT 41 
5UT H13 H13 H  0 1 N N N 17.418 10.955 -4.900  1.967   2.614  -0.467 H13 5UT 42 
5UT H14 H14 H  0 1 N N N 18.630 12.814 -5.489  3.888   3.146  -2.282 H14 5UT 43 
5UT H15 H15 H  0 1 N N N 16.932 9.135  -7.287  2.840   -0.705 0.648  H15 5UT 44 
5UT H16 H16 H  0 1 N N N 17.042 6.320  -9.200  5.697   -2.845 -1.518 H16 5UT 45 
5UT H17 H17 H  0 1 N N N 17.786 6.874  -7.662  6.296   -3.921 -0.145 H17 5UT 46 
5UT H18 H18 H  0 1 N N N 16.936 9.425  -10.595 6.811   -2.116 1.901  H18 5UT 47 
5UT H19 H19 H  0 1 N N N 18.365 8.807  -11.491 5.322   -1.397 2.562  H19 5UT 48 
5UT H20 H20 H  0 1 N N N 17.017 7.696  -11.075 5.458   -3.164 2.391  H20 5UT 49 
5UT H21 H21 H  0 1 N N N 12.821 7.052  -4.790  -4.642  1.818  0.699  H21 5UT 50 
5UT H22 H22 H  0 1 N N N 13.420 5.483  -5.426  -3.528  1.094  -0.487 H22 5UT 51 
5UT H24 H24 H  0 1 N N N 14.630 8.429  -8.162  -1.459  0.031  2.759  H24 5UT 52 
5UT H25 H25 H  0 1 N N N 13.978 9.935  -7.432  -0.430  -0.562 1.429  H25 5UT 53 
5UT H26 H26 H  0 1 N N N 10.949 4.103  -7.628  -6.847  -0.473 2.026  H26 5UT 54 
5UT H27 H27 H  0 1 N N N 12.371 4.291  -6.547  -6.191  1.044  1.267  H27 5UT 55 
5UT H28 H28 H  0 1 N N N 10.861 6.900  -5.012  -4.954  0.307  -1.045 H28 5UT 56 
5UT H29 H29 H  0 1 N N N 9.438  6.712  -6.092  -5.127  -1.497 -1.188 H29 5UT 57 
5UT H30 H30 H  0 1 N N N 6.583  4.322  -3.826  -10.094 -1.320 -2.072 H30 5UT 58 
5UT H31 H31 H  0 1 N N N 7.277  3.527  -5.371  -9.245  -1.826 -3.660 H31 5UT 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 
5UT C   C1  SING N N 1  
5UT CL  C3  SING N N 2  
5UT C20 C1  SING N N 3  
5UT C20 C21 SING N N 4  
5UT C1  C21 SING N N 5  
5UT C1  C2  SING N N 6  
5UT C3  C2  DOUB Y N 7  
5UT C3  C4  SING Y N 8  
5UT C2  C19 SING Y N 9  
5UT C4  C5  DOUB Y N 10 
5UT C19 C6  DOUB Y N 11 
5UT C9  C10 SING N N 12 
5UT C9  N1  SING N N 13 
5UT C10 N2  SING N N 14 
5UT C11 N2  SING N N 15 
5UT C11 C16 SING N N 16 
5UT C11 C12 SING N N 17 
5UT C5  C6  SING Y N 18 
5UT C5  O   SING N N 19 
5UT N2  C17 SING N N 20 
5UT C16 N3  SING N N 21 
5UT C6  N   SING N N 22 
5UT N1  C18 SING N N 23 
5UT N1  C8  SING N N 24 
5UT C7  N   SING N N 25 
5UT C7  C8  SING N N 26 
5UT C12 N3  SING N N 27 
5UT N3  C13 SING N N 28 
5UT C18 C17 SING N N 29 
5UT C8  O2  DOUB N N 30 
5UT O1  C13 DOUB N N 31 
5UT C13 C14 SING N N 32 
5UT C15 C14 DOUB N N 33 
5UT C4  H1  SING N N 34 
5UT C10 H2  SING N N 35 
5UT C10 H3  SING N N 36 
5UT C11 H4  SING N N 37 
5UT C14 H5  SING N N 38 
5UT C18 H7  SING N N 39 
5UT C18 H8  SING N N 40 
5UT C20 H9  SING N N 41 
5UT C20 H10 SING N N 42 
5UT C7  H11 SING N N 43 
5UT C7  H12 SING N N 44 
5UT N   H13 SING N N 45 
5UT O   H14 SING N N 46 
5UT C19 H15 SING N N 47 
5UT C21 H16 SING N N 48 
5UT C21 H17 SING N N 49 
5UT C   H18 SING N N 50 
5UT C   H19 SING N N 51 
5UT C   H20 SING N N 52 
5UT C17 H21 SING N N 53 
5UT C17 H22 SING N N 54 
5UT C9  H24 SING N N 55 
5UT C9  H25 SING N N 56 
5UT C16 H26 SING N N 57 
5UT C16 H27 SING N N 58 
5UT C12 H28 SING N N 59 
5UT C12 H29 SING N N 60 
5UT C15 H30 SING N N 61 
5UT C15 H31 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 
5UT InChI            InChI                1.03  "InChI=1S/C22H29ClN4O3/c1-3-20(29)27-13-15(14-27)25-6-8-26(9-7-25)21(30)12-24-18-10-16(22(2)4-5-22)17(23)11-19(18)28/h3,10-11,15,24,28H,1,4-9,12-14H2,2H3" 
5UT InChIKey         InChI                1.03  IPFOCHMOYUMURK-UHFFFAOYSA-N                                                                                                                                
5UT SMILES_CANONICAL CACTVS               3.385 "CC1(CC1)c2cc(NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C)c(O)cc2Cl"                                                                                                 
5UT SMILES           CACTVS               3.385 "CC1(CC1)c2cc(NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C)c(O)cc2Cl"                                                                                                 
5UT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1(CC1)c2cc(c(cc2Cl)O)NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C"                                                                                                 
5UT SMILES           "OpenEye OEToolkits" 2.0.4 "CC1(CC1)c2cc(c(cc2Cl)O)NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C"                                                                                                 
# 
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 
5UT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5UT "Create component" 2015-12-03 RCSB 
5UT "Initial release"  2016-01-13 RCSB 
# 
