data_UMI
# 
_chem_comp.id                                    UMI 
_chem_comp.name                                  "[2-(dihydroxyamino)-4-({[(3R)-1-[(1H-indol-3-yl)methyl]-3-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methyl}amino)phenyl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H31 F3 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-23 
_chem_comp.pdbx_modified_date                    2023-07-21 
_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                        540.577 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UMI 
_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        8E5Q 
_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 
UMI C1  C1  C 0 1 Y N N -14.545 -3.464 7.887  4.052  1.324  1.841  C1  UMI 1  
UMI C10 C2  C 0 1 Y N N -13.142 2.308  6.852  -6.287 1.663  -1.780 C10 UMI 2  
UMI C11 C3  C 0 1 N N R -16.676 0.835  4.370  -1.036 -0.126 -0.305 C11 UMI 3  
UMI C12 C4  C 0 1 Y N N -12.203 0.308  7.128  -7.639 0.784  -0.216 C12 UMI 4  
UMI C14 C5  C 0 1 N N N -17.013 2.274  4.733  -2.027 -0.901 0.589  C14 UMI 5  
UMI C15 C6  C 0 1 N N N -15.691 3.002  4.835  -3.308 -0.039 0.609  C15 UMI 6  
UMI C16 C7  C 0 1 Y N N -12.366 0.505  5.687  -6.380 0.997  0.375  C16 UMI 7  
UMI C17 C8  C 0 1 N N N -15.176 0.820  4.123  -1.802 1.139  -0.749 C17 UMI 8  
UMI C18 C9  C 0 1 Y N N -11.662 -0.874 7.554  -8.668 0.243  0.549  C18 UMI 9  
UMI C19 C10 C 0 1 Y N N -11.239 -1.783 6.612  -8.441 -0.085 1.867  C19 UMI 10 
UMI C2  C11 C 0 1 Y N N -14.331 -2.513 8.890  4.884  2.112  1.069  C2  UMI 11 
UMI C20 C12 C 0 1 Y N N -11.424 -1.600 5.253  -7.194 0.118  2.443  C20 UMI 12 
UMI C21 C13 C 0 1 Y N N -11.986 -0.441 4.755  -6.175 0.666  1.716  C21 UMI 13 
UMI C22 C14 C 0 1 N N N -17.370 0.341  3.105  -0.646 -0.968 -1.521 C22 UMI 14 
UMI C23 C15 C 0 1 Y N N -18.882 0.409  3.165  0.005  -2.246 -1.059 C23 UMI 15 
UMI C24 C16 C 0 1 Y N N -19.623 -0.727 3.473  -0.748 -3.398 -0.929 C24 UMI 16 
UMI C25 C17 C 0 1 Y N N -21.012 -0.667 3.523  -0.150 -4.570 -0.505 C25 UMI 17 
UMI C26 C18 C 0 1 Y N N -21.664 0.531  3.253  1.200  -4.591 -0.211 C26 UMI 18 
UMI C27 C19 C 0 1 Y N N -20.922 1.661  2.936  1.953  -3.438 -0.340 C27 UMI 19 
UMI C28 C20 C 0 1 Y N N -19.542 1.598  2.878  1.357  -2.268 -0.769 C28 UMI 20 
UMI C29 C21 C 0 1 N N N -21.608 2.955  2.641  3.425  -3.460 -0.018 C29 UMI 21 
UMI C3  C22 C 0 1 Y N N -14.757 -1.207 8.798  4.469  2.542  -0.186 C3  UMI 22 
UMI C30 C23 C 0 1 N N N -17.027 -0.039 5.569  0.209  0.261  0.495  C30 UMI 23 
UMI C4  C24 C 0 1 Y N N -15.404 -0.788 7.648  3.218  2.177  -0.664 C4  UMI 24 
UMI C5  C25 C 0 1 Y N N -15.642 -1.700 6.629  2.386  1.385  0.114  C5  UMI 25 
UMI C6  C26 C 0 1 Y N N -15.222 -3.023 6.748  2.808  0.955  1.366  C6  UMI 26 
UMI C7  C27 C 0 1 N N N -13.663 -2.908 10.162 6.242  2.508  1.589  C7  UMI 27 
UMI C8  C28 C 0 1 N N N -13.380 2.507  4.278  -4.084 1.963  -0.539 C8  UMI 28 
UMI C9  C29 C 0 1 Y N N -12.993 1.829  5.558  -5.531 1.565  -0.675 C9  UMI 29 
UMI F30 F1  F 0 1 N N N -21.970 2.973  1.378  4.161  -3.216 -1.183 F30 UMI 30 
UMI F31 F2  F 0 1 N N N -22.675 3.054  3.409  3.710  -2.472 0.930  F31 UMI 31 
UMI F32 F3  F 0 1 N N N -20.786 3.960  2.876  3.771  -4.714 0.497  F32 UMI 32 
UMI N11 N1  N 0 1 Y N N -12.668 1.397  7.746  -7.550 1.204  -1.524 N11 UMI 33 
UMI N12 N2  N 0 1 N N N -16.285 -1.283 5.519  1.128  1.011  -0.365 N12 UMI 34 
UMI N16 N3  N 0 1 N N N -14.794 2.234  3.967  -3.236 0.767  -0.637 N16 UMI 35 
UMI N8  N4  N 0 1 N N N -14.485 -0.309 9.850  5.310  3.339  -0.965 N8  UMI 36 
UMI O10 O1  O 0 1 N N N -14.845 -0.541 11.182 6.079  2.526  -1.907 O10 UMI 37 
UMI O11 O2  O 0 1 N N N -13.804 0.868  9.568  4.550  4.374  -1.665 O11 UMI 38 
UMI O9  O3  O 0 1 N N N -13.732 -4.332 10.065 6.435  1.949  2.890  O9  UMI 39 
UMI H1  H1  H 0 1 N N N -14.205 -4.484 7.988  4.377  0.992  2.816  H1  UMI 40 
UMI H2  H2  H 0 1 N N N -13.571 3.264  7.112  -5.949 2.050  -2.730 H2  UMI 41 
UMI H3  H3  H 0 1 N N N -17.639 2.728  3.951  -2.237 -1.881 0.160  H3  UMI 42 
UMI H4  H4  H 0 1 N N N -17.544 2.310  5.696  -1.625 -1.006 1.596  H4  UMI 43 
UMI H5  H5  H 0 1 N N N -15.325 3.003  5.872  -4.194 -0.675 0.600  H5  UMI 44 
UMI H6  H6  H 0 1 N N N -15.787 4.038  4.479  -3.316 0.610  1.484  H6  UMI 45 
UMI H7  H7  H 0 1 N N N -14.942 0.254  3.209  -1.573 1.974  -0.087 H7  UMI 46 
UMI H8  H8  H 0 1 N N N -14.649 0.371  4.978  -1.553 1.392  -1.780 H8  UMI 47 
UMI H9  H9  H 0 1 N N N -11.569 -1.089 8.608  -9.642 0.082  0.110  H9  UMI 48 
UMI H10 H10 H 0 1 N N N -10.740 -2.680 6.948  -9.242 -0.504 2.459  H10 UMI 49 
UMI H11 H11 H 0 1 N N N -11.123 -2.379 4.568  -7.033 -0.144 3.478  H11 UMI 50 
UMI H12 H12 H 0 1 N N N -12.121 -0.283 3.695  -5.208 0.821  2.171  H12 UMI 51 
UMI H13 H13 H 0 1 N N N -17.077 -0.706 2.936  -1.539 -1.204 -2.101 H13 UMI 52 
UMI H14 H14 H 0 1 N N N -17.029 0.958  2.260  0.053  -0.408 -2.142 H14 UMI 53 
UMI H15 H15 H 0 1 N N N -19.118 -1.660 3.674  -1.803 -3.382 -1.159 H15 UMI 54 
UMI H16 H16 H 0 1 N N N -21.583 -1.550 3.771  -0.739 -5.470 -0.404 H16 UMI 55 
UMI H17 H17 H 0 1 N N N -22.742 0.582  3.290  1.666  -5.506 0.121  H17 UMI 56 
UMI H18 H18 H 0 1 N N N -18.975 2.476  2.609  1.945  -1.368 -0.870 H18 UMI 57 
UMI H19 H19 H 0 1 N N N -16.774 0.497  6.495  -0.081 0.880  1.344  H19 UMI 58 
UMI H20 H20 H 0 1 N N N -18.105 -0.259 5.555  0.704  -0.641 0.855  H20 UMI 59 
UMI H21 H21 H 0 1 N N N -15.721 0.239  7.545  2.894  2.509  -1.638 H21 UMI 60 
UMI H22 H22 H 0 1 N N N -15.423 -3.719 5.947  2.161  0.338  1.972  H22 UMI 61 
UMI H23 H23 H 0 1 N N N -12.622 -2.554 10.200 7.012  2.133  0.915  H23 UMI 62 
UMI H24 H24 H 0 1 N N N -14.210 -2.534 11.040 6.306  3.594  1.647  H24 UMI 63 
UMI H25 H25 H 0 1 N N N -12.748 2.129  3.461  -3.823 2.659  -1.336 H25 UMI 64 
UMI H26 H26 H 0 1 N N N -13.234 3.592  4.383  -3.928 2.441  0.427  H26 UMI 65 
UMI H28 H28 H 0 1 N N N -16.933 -2.002 5.267  0.863  1.249  -1.267 H28 UMI 66 
UMI H30 H30 H 0 1 N N N -13.331 -4.722 10.833 7.290  2.163  3.287  H30 UMI 67 
UMI H27 H27 H 0 1 N N N -12.668 1.527  8.738  -8.275 1.179  -2.168 H27 UMI 68 
UMI H29 H29 H 0 1 N N N -14.565 0.191  11.718 6.599  1.826  -1.489 H29 UMI 69 
UMI H31 H31 H 0 1 N N N -13.693 1.370  10.367 4.092  4.991  -1.078 H31 UMI 70 
# 
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 
UMI F30 C29 SING N N 1  
UMI C29 F32 SING N N 2  
UMI C29 C27 SING N N 3  
UMI C29 F31 SING N N 4  
UMI C28 C27 DOUB Y N 5  
UMI C28 C23 SING Y N 6  
UMI C27 C26 SING Y N 7  
UMI C22 C23 SING N N 8  
UMI C22 C11 SING N N 9  
UMI C23 C24 DOUB Y N 10 
UMI C26 C25 DOUB Y N 11 
UMI C24 C25 SING Y N 12 
UMI N16 C17 SING N N 13 
UMI N16 C8  SING N N 14 
UMI N16 C15 SING N N 15 
UMI C17 C11 SING N N 16 
UMI C8  C9  SING N N 17 
UMI C11 C14 SING N N 18 
UMI C11 C30 SING N N 19 
UMI C14 C15 SING N N 20 
UMI C21 C20 DOUB Y N 21 
UMI C21 C16 SING Y N 22 
UMI C20 C19 SING Y N 23 
UMI N12 C30 SING N N 24 
UMI N12 C5  SING N N 25 
UMI C9  C16 SING Y N 26 
UMI C9  C10 DOUB Y N 27 
UMI C16 C12 DOUB Y N 28 
UMI C19 C18 DOUB Y N 29 
UMI C5  C6  DOUB Y N 30 
UMI C5  C4  SING Y N 31 
UMI C6  C1  SING Y N 32 
UMI C10 N11 SING Y N 33 
UMI C12 C18 SING Y N 34 
UMI C12 N11 SING Y N 35 
UMI C4  C3  DOUB Y N 36 
UMI C1  C2  DOUB Y N 37 
UMI C3  C2  SING Y N 38 
UMI C3  N8  SING N N 39 
UMI C2  C7  SING N N 40 
UMI O11 N8  SING N N 41 
UMI N8  O10 SING N N 42 
UMI O9  C7  SING N N 43 
UMI C1  H1  SING N N 44 
UMI C10 H2  SING N N 45 
UMI C14 H3  SING N N 46 
UMI C14 H4  SING N N 47 
UMI C15 H5  SING N N 48 
UMI C15 H6  SING N N 49 
UMI C17 H7  SING N N 50 
UMI C17 H8  SING N N 51 
UMI C18 H9  SING N N 52 
UMI C19 H10 SING N N 53 
UMI C20 H11 SING N N 54 
UMI C21 H12 SING N N 55 
UMI C22 H13 SING N N 56 
UMI C22 H14 SING N N 57 
UMI C24 H15 SING N N 58 
UMI C25 H16 SING N N 59 
UMI C26 H17 SING N N 60 
UMI C28 H18 SING N N 61 
UMI C30 H19 SING N N 62 
UMI C30 H20 SING N N 63 
UMI C4  H21 SING N N 64 
UMI C6  H22 SING N N 65 
UMI C7  H23 SING N N 66 
UMI C7  H24 SING N N 67 
UMI C8  H25 SING N N 68 
UMI C8  H26 SING N N 69 
UMI N12 H28 SING N N 70 
UMI O9  H30 SING N N 71 
UMI N11 H27 SING N N 72 
UMI O10 H29 SING N N 73 
UMI O11 H31 SING N N 74 
# 
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 
UMI SMILES           ACDLabs              12.01 "FC(F)(F)c1cccc(c1)CC1(CCN(Cc2c[NH]c3ccccc23)C1)CNc1ccc(CO)c(c1)N(O)O"                                                                                                                                     
UMI InChI            InChI                1.06  "InChI=1S/C29H31F3N4O3/c30-29(31,32)23-5-3-4-20(12-23)14-28(18-34-24-9-8-21(17-37)27(13-24)36(38)39)10-11-35(19-28)16-22-15-33-26-7-2-1-6-25(22)26/h1-9,12-13,15,33-34,37-39H,10-11,14,16-19H2/t28-/m0/s1" 
UMI InChIKey         InChI                1.06  KGLHSGWEBHLIGL-NDEPHWFRSA-N                                                                                                                                                                                
UMI SMILES_CANONICAL CACTVS               3.385 "OCc1ccc(NC[C@]2(CCN(Cc3c[nH]c4ccccc34)C2)Cc5cccc(c5)C(F)(F)F)cc1N(O)O"                                                                                                                                    
UMI SMILES           CACTVS               3.385 "OCc1ccc(NC[C]2(CCN(Cc3c[nH]c4ccccc34)C2)Cc5cccc(c5)C(F)(F)F)cc1N(O)O"                                                                                                                                     
UMI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)CN3CC[C@](C3)(Cc4cccc(c4)C(F)(F)F)CNc5ccc(c(c5)N(O)O)CO"                                                                                                                              
UMI SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)CN3CCC(C3)(Cc4cccc(c4)C(F)(F)F)CNc5ccc(c(c5)N(O)O)CO"                                                                                                                                 
# 
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 
UMI "SYSTEMATIC NAME" ACDLabs              12.01 "[2-(dihydroxyamino)-4-({[(3R)-1-[(1H-indol-3-yl)methyl]-3-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methyl}amino)phenyl]methanol"       
UMI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[2-[bis(oxidanyl)amino]-4-[[(3~{R})-1-(1~{H}-indol-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methylamino]phenyl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UMI "Create component" 2022-08-23 RCSB 
UMI "Initial release"  2023-07-26 RCSB 
# 
