data_A1L0C
# 
_chem_comp.id                                    A1L0C 
_chem_comp.name                                  "[(1R)-1-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]-3-methyl-butyl]boronic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H25 B N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-09 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        308.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L0C 
_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        8YVG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1L0C C1  C1  C 0 1 Y N N N N N 156.696 168.649 128.057 0.632  0.057  0.402  C1  A1L0C 1  
A1L0C C10 C2  C 0 1 N N N N N N 155.264 166.618 131.536 4.802  1.107  -0.173 C10 A1L0C 2  
A1L0C C11 C3  C 0 1 N N N N N N 154.880 166.216 132.959 6.313  0.935  -0.342 C11 A1L0C 3  
A1L0C C12 C4  C 0 1 N N N N N N 154.669 167.428 133.858 6.596  -0.340 -1.139 C12 A1L0C 4  
A1L0C C13 C5  C 0 1 N N N N N N 155.872 168.356 133.839 6.026  -1.546 -0.391 C13 A1L0C 5  
A1L0C C14 C6  C 0 1 N N N N N N 156.258 168.766 132.416 4.515  -1.375 -0.223 C14 A1L0C 6  
A1L0C C2  C7  C 0 1 Y N N N N N 155.890 168.349 129.125 1.834  -0.268 -0.159 C2  A1L0C 7  
A1L0C C3  C8  C 0 1 N N N N N N 156.366 169.112 126.708 -0.692 -0.138 -0.221 C3  A1L0C 8  
A1L0C C4  C9  C 0 1 N N R N N N 156.898 169.091 124.323 -3.122 0.029  -0.176 C4  A1L0C 9  
A1L0C C5  C10 C 0 1 N N N N N N 158.246 168.952 123.639 -4.083 -0.579 0.848  C5  A1L0C 10 
A1L0C C6  C11 C 0 1 N N N N N N 159.399 169.505 124.444 -5.416 -0.900 0.168  C6  A1L0C 11 
A1L0C C7  C12 C 0 1 N N N N N N 159.151 170.985 124.864 -5.205 -2.003 -0.872 C7  A1L0C 12 
A1L0C C8  C13 C 0 1 N N N N N N 160.711 169.389 123.693 -6.423 -1.375 1.217  C8  A1L0C 13 
A1L0C C9  C14 C 0 1 N N N N N N 156.472 167.555 131.515 4.232  -0.100 0.575  C9  A1L0C 14 
A1L0C N1  N1  N 0 1 Y N N N N N 156.757 167.991 130.126 2.785  0.064  0.736  N1  A1L0C 15 
A1L0C N2  N2  N 0 1 Y N N N N N 158.030 167.992 129.683 2.124  0.598  1.851  N2  A1L0C 16 
A1L0C N3  N3  N 0 1 Y N N N N N 157.978 168.409 128.450 0.858  0.579  1.620  N3  A1L0C 17 
A1L0C N4  N4  N 0 1 N N N N N N 156.989 168.526 125.662 -1.808 0.222  0.443  N4  A1L0C 18 
A1L0C B1  B1  B 0 1 N N N N N N 155.818 168.284 123.385 -3.681 1.413  -0.661 B1  A1L0C 19 
A1L0C O1  O1  O 0 1 N N N N N N 154.540 168.443 123.832 -4.452 1.491  -1.850 O1  A1L0C 20 
A1L0C O2  O2  O 0 1 N N N N N N 156.154 166.958 123.282 -3.415 2.589  0.091  O2  A1L0C 21 
A1L0C O3  O3  O 0 1 N N N N N N 155.460 169.929 126.565 -0.775 -0.622 -1.333 O3  A1L0C 22 
A1L0C H1  H1  H 0 1 N N N N N N 154.410 167.129 131.068 4.601  2.015  0.395  H1  A1L0C 23 
A1L0C H2  H2  H 0 1 N N N N N N 155.508 165.711 130.964 4.333  1.181  -1.154 H2  A1L0C 24 
A1L0C H3  H3  H 0 1 N N N N N N 153.948 165.633 132.924 6.719  1.795  -0.875 H3  A1L0C 25 
A1L0C H4  H4  H 0 1 N N N N N N 155.684 165.596 133.382 6.782  0.861  0.640  H4  A1L0C 26 
A1L0C H5  H5  H 0 1 N N N N N N 153.785 167.982 133.508 6.127  -0.266 -2.121 H5  A1L0C 27 
A1L0C H6  H6  H 0 1 N N N N N N 154.501 167.083 134.889 7.672  -0.462 -1.260 H6  A1L0C 28 
A1L0C H7  H7  H 0 1 N N N N N N 156.725 167.841 134.304 6.227  -2.454 -0.960 H7  A1L0C 29 
A1L0C H8  H8  H 0 1 N N N N N N 155.631 169.261 134.416 6.495  -1.620 0.590  H8  A1L0C 30 
A1L0C H9  H9  H 0 1 N N N N N N 157.189 169.350 132.454 4.046  -1.301 -1.204 H9  A1L0C 31 
A1L0C H10 H10 H 0 1 N N N N N N 155.453 169.386 131.994 4.109  -2.234 0.310  H10 A1L0C 32 
A1L0C H11 H11 H 0 1 N N N N N N 154.812 168.386 129.168 1.992  -0.708 -1.133 H11 A1L0C 33 
A1L0C H12 H12 H 0 1 N N N N N N 156.603 170.150 124.362 -3.027 -0.643 -1.029 H12 A1L0C 34 
A1L0C H13 H13 H 0 1 N N N N N N 158.433 167.884 123.455 -3.652 -1.495 1.252  H13 A1L0C 35 
A1L0C H14 H14 H 0 1 N N N N N N 158.205 169.488 122.679 -4.250 0.132  1.656  H14 A1L0C 36 
A1L0C H15 H15 H 0 1 N N N N N N 159.484 168.911 125.366 -5.798 -0.006 -0.324 H15 A1L0C 37 
A1L0C H16 H16 H 0 1 N N N N N N 160.010 171.350 125.446 -4.823 -2.898 -0.380 H16 A1L0C 38 
A1L0C H17 H17 H 0 1 N N N N N N 159.028 171.606 123.964 -6.155 -2.232 -1.356 H17 A1L0C 39 
A1L0C H18 H18 H 0 1 N N N N N N 158.240 171.044 125.478 -4.488 -1.666 -1.620 H18 A1L0C 40 
A1L0C H19 H19 H 0 1 N N N N N N 161.524 169.801 124.309 -6.081 -2.315 1.650  H19 A1L0C 41 
A1L0C H20 H20 H 0 1 N N N N N N 160.916 168.331 123.475 -6.510 -0.623 2.003  H20 A1L0C 42 
A1L0C H21 H21 H 0 1 N N N N N N 160.645 169.952 122.750 -7.395 -1.523 0.748  H21 A1L0C 43 
A1L0C H22 H22 H 0 1 N N N N N N 157.342 166.998 131.893 4.701  -0.174 1.556  H22 A1L0C 44 
A1L0C H23 H23 H 0 1 N N N N N N 157.520 167.692 125.810 -1.742 0.608  1.330  H23 A1L0C 45 
A1L0C H24 H24 H 0 1 N N N N N N 154.338 169.369 123.892 -4.624 0.634  -2.264 H24 A1L0C 46 
A1L0C H25 H25 H 0 1 N N N N N N 157.048 166.881 122.969 -2.882 2.437  0.883  H25 A1L0C 47 
# 
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 
A1L0C O2  B1  SING N N 1  
A1L0C B1  O1  SING N N 2  
A1L0C B1  C4  SING N N 3  
A1L0C C5  C4  SING N N 4  
A1L0C C5  C6  SING N N 5  
A1L0C C8  C6  SING N N 6  
A1L0C C4  N4  SING N N 7  
A1L0C C6  C7  SING N N 8  
A1L0C N4  C3  SING N N 9  
A1L0C O3  C3  DOUB N N 10 
A1L0C C3  C1  SING N N 11 
A1L0C C1  N3  SING Y N 12 
A1L0C C1  C2  DOUB Y N 13 
A1L0C N3  N2  DOUB Y N 14 
A1L0C C2  N1  SING Y N 15 
A1L0C N2  N1  SING Y N 16 
A1L0C N1  C9  SING N N 17 
A1L0C C9  C10 SING N N 18 
A1L0C C9  C14 SING N N 19 
A1L0C C10 C11 SING N N 20 
A1L0C C14 C13 SING N N 21 
A1L0C C11 C12 SING N N 22 
A1L0C C13 C12 SING N N 23 
A1L0C C10 H1  SING N N 24 
A1L0C C10 H2  SING N N 25 
A1L0C C11 H3  SING N N 26 
A1L0C C11 H4  SING N N 27 
A1L0C C12 H5  SING N N 28 
A1L0C C12 H6  SING N N 29 
A1L0C C13 H7  SING N N 30 
A1L0C C13 H8  SING N N 31 
A1L0C C14 H9  SING N N 32 
A1L0C C14 H10 SING N N 33 
A1L0C C2  H11 SING N N 34 
A1L0C C4  H12 SING N N 35 
A1L0C C5  H13 SING N N 36 
A1L0C C5  H14 SING N N 37 
A1L0C C6  H15 SING N N 38 
A1L0C C7  H16 SING N N 39 
A1L0C C7  H17 SING N N 40 
A1L0C C7  H18 SING N N 41 
A1L0C C8  H19 SING N N 42 
A1L0C C8  H20 SING N N 43 
A1L0C C8  H21 SING N N 44 
A1L0C C9  H22 SING N N 45 
A1L0C N4  H23 SING N N 46 
A1L0C O1  H24 SING N N 47 
A1L0C O2  H25 SING N N 48 
# 
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 
A1L0C InChI            InChI                1.06  "InChI=1S/C14H25BN4O3/c1-10(2)8-13(15(21)22)16-14(20)12-9-19(18-17-12)11-6-4-3-5-7-11/h9-11,13,21-22H,3-8H2,1-2H3,(H,16,20)/t13-/m0/s1" 
A1L0C InChIKey         InChI                1.06  CZNHJEDLONNLAH-ZDUSSCGKSA-N                                                                                                             
A1L0C SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)c1cn(nn1)C2CCCCC2)B(O)O"                                                                                             
A1L0C SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)c1cn(nn1)C2CCCCC2)B(O)O"                                                                                              
A1L0C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B([C@H](CC(C)C)NC(=O)c1cn(nn1)C2CCCCC2)(O)O"                                                                                           
A1L0C SMILES           "OpenEye OEToolkits" 2.0.7 "B(C(CC(C)C)NC(=O)c1cn(nn1)C2CCCCC2)(O)O"                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1L0C 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[(1~{R})-1-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]-3-methyl-butyl]boronic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L0C "Create component"   2024-04-09 PDBJ 
A1L0C "Initial release"    2024-07-31 RCSB 
A1L0C "Modify coordinates" 2024-09-27 PDBJ 
# 
