data_XTM
# 
_chem_comp.id                                    XTM 
_chem_comp.name                                  "N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H30 F N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-01-13 
_chem_comp.pdbx_modified_date                    2022-12-02 
_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                        423.478 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XTM 
_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        7LCR 
_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 
XTM C10  C1  C 0 1 N N N -13.023 -10.113 -6.888 6.151  -1.351 -1.225 C10  XTM 1  
XTM C15  C2  C 0 1 N N N -16.089 -11.573 -0.415 0.571  2.455  0.013  C15  XTM 2  
XTM C17  C3  C 0 1 N N N -17.091 -11.349 1.842  -0.363 4.599  -0.867 C17  XTM 3  
XTM C20  C4  C 0 1 N N N -17.547 -10.220 -3.599 -1.918 0.517  -0.449 C20  XTM 4  
XTM C22  C5  C 0 1 N N N -19.126 -9.361  -5.205 -4.206 0.157  -1.026 C22  XTM 5  
XTM C24  C6  C 0 1 Y N N -19.139 -9.496  -7.671 -6.339 0.674  0.177  C24  XTM 6  
XTM C26  C7  C 0 1 Y N N -18.400 -11.441 -8.994 -7.869 -1.056 0.811  C26  XTM 7  
XTM C02  C8  C 0 1 N N N -15.259 -11.942 -2.785 1.484  0.316  0.874  C02  XTM 8  
XTM C04  C9  C 0 1 N N S -12.952 -12.429 -3.763 3.802  -0.056 1.526  C04  XTM 9  
XTM C05  C10 C 0 1 N N N -12.412 -11.505 -4.844 5.111  -0.232 0.754  C05  XTM 10 
XTM C06  C11 C 0 1 N N S -13.526 -11.033 -5.805 4.906  -1.248 -0.371 C06  XTM 11 
XTM C07  C12 C 0 1 N N N -14.143 -12.240 -6.444 4.726  -2.670 0.210  C07  XTM 12 
XTM C08  C13 C 0 1 N N N -14.345 -11.898 -7.906 5.459  -3.534 -0.841 C08  XTM 13 
XTM C12  C14 C 0 1 N N N -11.742 -12.910 -2.917 4.038  0.860  2.729  C12  XTM 14 
XTM C14  C15 C 0 1 N N S -16.030 -11.020 -1.837 0.446  0.931  -0.030 C14  XTM 15 
XTM C16  C16 C 0 1 N N N -16.993 -10.699 0.462  -0.397 3.075  -0.997 C16  XTM 16 
XTM C18  C17 C 0 1 N N N -16.466 -9.273  0.567  0.019  2.675  -2.414 C18  XTM 17 
XTM C23  C18 C 0 1 Y N N -18.872 -10.101 -6.522 -5.499 -0.271 -0.382 C23  XTM 18 
XTM C25  C19 C 0 1 Y N N -18.878 -10.210 -8.995 -7.523 0.282  0.773  C25  XTM 19 
XTM C27  C20 C 0 1 Y N N -18.098 -12.152 -7.675 -7.034 -2.002 0.240  C27  XTM 20 
XTM C29  C21 C 0 1 Y N N -18.317 -11.531 -6.526 -5.846 -1.609 -0.351 C29  XTM 21 
XTM F28  F1  F 0 1 N N N -17.600 -13.432 -7.674 -7.379 -3.308 0.262  F28  XTM 22 
XTM N03  N1  N 0 1 N N N -13.854 -11.668 -2.921 2.793  0.542  0.648  N03  XTM 23 
XTM N09  N2  N 0 1 N N N -13.550 -10.642 -8.177 6.437  -2.641 -1.472 N09  XTM 24 
XTM N19  N3  N 0 1 N N N -17.364 -10.874 -2.339 -0.891 0.537  0.423  N19  XTM 25 
XTM O01  O1  O 0 1 N N N -15.783 -12.817 -3.379 1.140  -0.382 1.804  O01  XTM 26 
XTM O11  O2  O 0 1 N N N -12.397 -9.113  -6.760 6.794  -0.407 -1.631 O11  XTM 27 
XTM O13  O3  O 0 1 N N N -11.161 -13.930 -3.231 4.607  2.093  2.283  O13  XTM 28 
XTM O21  O4  O 0 1 N N N -18.848 -10.221 -4.132 -3.147 0.156  -0.033 O21  XTM 29 
XTM O30  O5  O 0 1 N N N -16.602 -9.711  -4.121 -1.736 0.825  -1.610 O30  XTM 30 
XTM H151 H1  H 0 0 N N N -16.490 -12.597 -0.441 0.329  2.811  1.014  H151 XTM 31 
XTM H152 H2  H 0 0 N N N -15.075 -11.587 0.011  1.592  2.743  -0.238 H152 XTM 32 
XTM H172 H3  H 0 0 N N N -17.736 -10.738 2.491  0.647  4.958  -1.064 H172 XTM 33 
XTM H171 H4  H 0 0 N N N -17.520 -12.357 1.743  -1.052 5.041  -1.586 H171 XTM 34 
XTM H173 H5  H 0 0 N N N -16.087 -11.420 2.286  -0.659 4.884  0.143  H173 XTM 35 
XTM H222 H6  H 0 0 N N N -18.473 -8.478  -5.147 -3.953 -0.536 -1.828 H222 XTM 36 
XTM H221 H7  H 0 0 N N N -20.178 -9.043  -5.159 -4.319 1.161  -1.436 H221 XTM 37 
XTM H241 H8  H 0 0 N N N -19.543 -8.494  -7.670 -6.067 1.719  0.153  H241 XTM 38 
XTM H261 H9  H 0 0 N N N -18.221 -11.948 -9.931 -8.796 -1.361 1.273  H261 XTM 39 
XTM H041 H10 H 0 0 N N N -13.459 -13.293 -4.217 3.451  -1.028 1.873  H041 XTM 40 
XTM H051 H11 H 0 0 N N N -11.647 -12.043 -5.423 5.413  0.725  0.329  H051 XTM 41 
XTM H052 H12 H 0 0 N N N -11.958 -10.625 -4.366 5.886  -0.590 1.431  H052 XTM 42 
XTM H061 H13 H 0 0 N N N -14.293 -10.507 -5.217 4.047  -0.972 -0.982 H061 XTM 43 
XTM H071 H14 H 0 0 N N N -15.109 -12.468 -5.970 5.203  -2.756 1.186  H071 XTM 44 
XTM H072 H15 H 0 0 N N N -13.472 -13.106 -6.346 3.671  -2.937 0.268  H072 XTM 45 
XTM H082 H16 H 0 0 N N N -15.412 -11.722 -8.109 5.964  -4.369 -0.356 H082 XTM 46 
XTM H081 H17 H 0 0 N N N -13.982 -12.720 -8.540 4.753  -3.903 -1.585 H081 XTM 47 
XTM H121 H18 H 0 0 N N N -10.998 -12.100 -2.933 3.089  1.057  3.227  H121 XTM 48 
XTM H141 H19 H 0 0 N N N -15.528 -10.041 -1.814 0.601  0.582  -1.051 H141 XTM 49 
XTM H161 H20 H 0 0 N N N -17.997 -10.672 0.014  -1.407 2.716  -0.799 H161 XTM 50 
XTM H183 H21 H 0 0 N N N -17.139 -8.679  1.202  1.029  3.034  -2.611 H183 XTM 51 
XTM H182 H22 H 0 0 N N N -15.460 -9.286  1.011  -0.005 1.589  -2.506 H182 XTM 52 
XTM H181 H23 H 0 0 N N N -16.418 -8.825  -0.437 -0.671 3.116  -3.133 H181 XTM 53 
XTM H251 H24 H 0 0 N N N -19.084 -9.710  -9.930 -8.178 1.021  1.211  H251 XTM 54 
XTM H291 H25 H 0 0 N N N -18.105 -12.031 -5.592 -5.194 -2.346 -0.796 H291 XTM 55 
XTM H031 H26 H 0 0 N N N -13.474 -10.903 -2.401 3.068  1.100  -0.097 H031 XTM 56 
XTM H091 H27 H 0 0 N N N -13.402 -10.232 -9.077 7.196  -2.943 -1.995 H091 XTM 57 
XTM H191 H28 H 0 0 N N N -18.147 -11.220 -1.822 -1.036 0.292  1.350  H191 XTM 58 
XTM H1   H29 H 0 1 N Y N -12.107 -13.053 -1.889 4.721  0.375  3.426  H1   XTM 59 
XTM H2   H30 H 0 1 N N N -10.450 -14.090 -2.622 4.784  2.724  2.995  H2   XTM 60 
# 
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 
XTM C25 C26  DOUB Y N 1  
XTM C25 C24  SING Y N 2  
XTM C26 C27  SING Y N 3  
XTM N09 C08  SING N N 4  
XTM N09 C10  SING N N 5  
XTM C08 C07  SING N N 6  
XTM C27 F28  SING N N 7  
XTM C27 C29  DOUB Y N 8  
XTM C24 C23  DOUB Y N 9  
XTM C10 O11  DOUB N N 10 
XTM C10 C06  SING N N 11 
XTM C29 C23  SING Y N 12 
XTM C23 C22  SING N N 13 
XTM C07 C06  SING N N 14 
XTM C06 C05  SING N N 15 
XTM C22 O21  SING N N 16 
XTM C05 C04  SING N N 17 
XTM O21 C20  SING N N 18 
XTM O30 C20  DOUB N N 19 
XTM C04 N03  SING N N 20 
XTM C04 C12  SING N N 21 
XTM C20 N19  SING N N 22 
XTM O01 C02  DOUB N N 23 
XTM O13 C12  SING N N 24 
XTM N03 C02  SING N N 25 
XTM C02 C14  SING N N 26 
XTM N19 C14  SING N N 27 
XTM C14 C15  SING N N 28 
XTM C15 C16  SING N N 29 
XTM C16 C18  SING N N 30 
XTM C16 C17  SING N N 31 
XTM C15 H151 SING N N 32 
XTM C15 H152 SING N N 33 
XTM C17 H172 SING N N 34 
XTM C17 H171 SING N N 35 
XTM C17 H173 SING N N 36 
XTM C22 H222 SING N N 37 
XTM C22 H221 SING N N 38 
XTM C24 H241 SING N N 39 
XTM C26 H261 SING N N 40 
XTM C04 H041 SING N N 41 
XTM C05 H051 SING N N 42 
XTM C05 H052 SING N N 43 
XTM C06 H061 SING N N 44 
XTM C07 H071 SING N N 45 
XTM C07 H072 SING N N 46 
XTM C08 H082 SING N N 47 
XTM C08 H081 SING N N 48 
XTM C12 H121 SING N N 49 
XTM C14 H141 SING N N 50 
XTM C16 H161 SING N N 51 
XTM C18 H183 SING N N 52 
XTM C18 H182 SING N N 53 
XTM C18 H181 SING N N 54 
XTM C25 H251 SING N N 55 
XTM C29 H291 SING N N 56 
XTM N03 H031 SING N N 57 
XTM N09 H091 SING N N 58 
XTM N19 H191 SING N N 59 
XTM C12 H1   SING N N 60 
XTM O13 H2   SING N N 61 
# 
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 
XTM SMILES           ACDLabs              12.01 "C2(=O)C(CC(NC(C(CC(C)C)NC(OCc1cccc(F)c1)=O)=O)CO)CCN2"                                                                                                                                                
XTM InChI            InChI                1.03  "InChI=1S/C21H30FN3O5/c1-13(2)8-18(25-21(29)30-12-14-4-3-5-16(22)9-14)20(28)24-17(11-26)10-15-6-7-23-19(15)27/h3-5,9,13,15,17-18,26H,6-8,10-12H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1" 
XTM InChIKey         InChI                1.03  KSFOLLAEZGAOFV-SZMVWBNQSA-N                                                                                                                                                                            
XTM SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O"                                                                                                                                       
XTM SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OCc1cccc(F)c1)C(=O)N[CH](CO)C[CH]2CCNC2=O"                                                                                                                                           
XTM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2cccc(c2)F"                                                                                                                                     
XTM SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2cccc(c2)F"                                                                                                                                                    
# 
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 
XTM "SYSTEMATIC NAME" ACDLabs              12.01 "N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide"                                                     
XTM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3-fluorophenyl)methyl ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]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 
XTM "Create component" 2021-01-13 RCSB 
XTM "Initial release"  2022-12-07 RCSB 
# 
