data_A1L0D
# 
_chem_comp.id                                    A1L0D 
_chem_comp.name                                  "[(~{R})-cyclohexyl-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]methyl]boronic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H27 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                    2024-10-02 
_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                        334.222 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L0D 
_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        8YSX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1L0D C2  C1  C 0 1 N N N N N N 135.011 158.419 170.449 0.332  0.509  0.338  C2  A1L0D 1  
A1L0D C4  C2  C 0 1 N N N N N N 133.118 157.202 173.209 3.771  -0.374 -0.147 C4  A1L0D 2  
A1L0D C5  C3  C 0 1 Y N N N N N 134.757 159.916 168.372 -2.187 0.289  0.267  C5  A1L0D 3  
A1L0D C6  C4  C 0 1 N N N N N N 133.833 160.651 166.086 -4.547 -0.072 -0.520 C6  A1L0D 4  
A1L0D C8  C5  C 0 1 N N N N N N 132.916 162.823 165.220 -6.442 -1.568 0.123  C8  A1L0D 5  
A1L0D N1  N1  N 0 1 N N N N N N 134.330 157.481 171.109 1.479  0.451  -0.367 N1  A1L0D 6  
A1L0D N3  N2  N 0 1 Y N N N N N 133.244 158.643 167.335 -2.382 -0.169 -1.885 N3  A1L0D 7  
A1L0D C1  C6  C 0 1 Y N N N N N 134.487 158.809 169.132 -0.960 0.266  -0.332 C1  A1L0D 8  
A1L0D C3  C7  C 0 1 N N R N N N 134.501 157.256 172.537 2.762  0.686  0.300  C3  A1L0D 9  
A1L0D B1  B1  B 0 1 N N N N N N 135.374 155.993 172.926 3.296  2.112  -0.082 B1  A1L0D 10 
A1L0D O1  O1  O 0 1 N N N N N N 134.658 154.859 172.711 4.104  2.836  0.835  O1  A1L0D 11 
A1L0D O2  O2  O 0 1 N N N N N N 136.494 155.964 172.161 2.972  2.678  -1.343 O2  A1L0D 12 
A1L0D O3  O3  O 0 1 N N N N N N 135.935 159.055 170.959 0.362  0.756  1.528  O3  A1L0D 13 
A1L0D N2  N3  N 0 1 Y N N N N N 133.550 158.066 168.464 -1.128 -0.016 -1.636 N2  A1L0D 14 
A1L0D N4  N4  N 0 1 Y N N N N N 133.976 159.769 167.266 -3.095 0.013  -0.691 N4  A1L0D 15 
A1L0D C7  C8  C 0 1 N N N N N N 133.060 161.916 166.436 -4.925 -1.480 -0.056 C7  A1L0D 16 
A1L0D C9  C9  C 0 1 N N N N N N 134.262 163.151 164.608 -6.892 -0.547 1.170  C9  A1L0D 17 
A1L0D C10 C10 C 0 1 N N N N N N 135.012 161.886 164.248 -6.515 0.861  0.705  C10 A1L0D 18 
A1L0D C11 C11 C 0 1 N N N N N N 135.182 160.974 165.457 -4.997 0.949  0.527  C11 A1L0D 19 
A1L0D C12 C12 C 0 1 N N N N N N 132.197 156.258 172.438 3.195  -1.767 0.111  C12 A1L0D 20 
A1L0D C13 C13 C 0 1 N N N N N N 130.772 156.260 172.985 4.204  -2.827 -0.336 C13 A1L0D 21 
A1L0D C14 C14 C 0 1 N N N N N N 130.188 157.659 173.001 5.505  -2.658 0.453  C14 A1L0D 22 
A1L0D C15 C15 C 0 1 N N N N N N 131.081 158.609 173.774 6.080  -1.264 0.194  C15 A1L0D 23 
A1L0D C16 C16 C 0 1 N N N N N N 132.507 158.601 173.228 5.071  -0.204 0.641  C16 A1L0D 24 
A1L0D H1  H1  H 0 1 N N N N N N 133.231 156.839 174.241 3.973  -0.256 -1.212 H1  A1L0D 25 
A1L0D H2  H2  H 0 1 N N N N N N 135.437 160.724 168.599 -2.391 0.487  1.309  H2  A1L0D 26 
A1L0D H3  H3  H 0 1 N N N N N N 133.244 160.108 165.332 -5.038 0.141  -1.470 H3  A1L0D 27 
A1L0D H4  H4  H 0 1 N N N N N N 132.426 163.758 165.528 -6.932 -1.355 -0.827 H4  A1L0D 28 
A1L0D H5  H5  H 0 1 N N N N N N 132.296 162.315 164.467 -6.711 -2.571 0.454  H5  A1L0D 29 
A1L0D H6  H6  H 0 1 N N N N N N 133.679 156.913 170.605 1.455  0.253  -1.316 H6  A1L0D 30 
A1L0D H7  H7  H 0 1 N N N N N N 135.022 158.131 172.954 2.626  0.626  1.380  H7  A1L0D 31 
A1L0D H8  H8  H 0 1 N N N N N N 133.872 154.874 173.245 4.270  2.370  1.666  H8  A1L0D 32 
A1L0D H9  H9  H 0 1 N N N N N N 137.018 155.207 172.394 2.419  2.111  -1.898 H9  A1L0D 33 
A1L0D H10 H10 H 0 1 N N N N N N 133.598 162.459 167.228 -4.604 -2.207 -0.801 H10 A1L0D 34 
A1L0D H11 H11 H 0 1 N N N N N N 132.059 161.637 166.797 -4.434 -1.692 0.894  H11 A1L0D 35 
A1L0D H12 H12 H 0 1 N N N N N N 134.856 163.729 165.332 -7.973 -0.610 1.297  H12 A1L0D 36 
A1L0D H13 H13 H 0 1 N N N N N N 134.108 163.750 163.698 -6.402 -0.760 2.120  H13 A1L0D 37 
A1L0D H14 H14 H 0 1 N N N N N N 134.451 161.347 163.470 -7.005 1.074  -0.244 H14 A1L0D 38 
A1L0D H15 H15 H 0 1 N N N N N N 136.006 162.157 163.862 -6.835 1.588  1.451  H15 A1L0D 39 
A1L0D H16 H16 H 0 1 N N N N N N 135.664 160.038 165.138 -4.507 0.736  1.476  H16 A1L0D 40 
A1L0D H17 H17 H 0 1 N N N N N N 135.816 161.477 166.202 -4.728 1.952  0.196  H17 A1L0D 41 
A1L0D H18 H18 H 0 1 N N N N N N 132.600 155.237 172.507 2.993  -1.885 1.176  H18 A1L0D 42 
A1L0D H19 H19 H 0 1 N N N N N N 132.171 156.572 171.384 2.269  -1.888 -0.450 H19 A1L0D 43 
A1L0D H20 H20 H 0 1 N N N N N N 130.144 155.617 172.350 3.794  -3.820 -0.152 H20 A1L0D 44 
A1L0D H21 H21 H 0 1 N N N N N N 130.782 155.865 174.011 4.407  -2.709 -1.400 H21 A1L0D 45 
A1L0D H22 H22 H 0 1 N N N N N N 130.089 158.020 171.967 5.302  -2.775 1.517  H22 A1L0D 46 
A1L0D H23 H23 H 0 1 N N N N N N 129.196 157.630 173.476 6.223  -3.412 0.134  H23 A1L0D 47 
A1L0D H24 H24 H 0 1 N N N N N N 130.673 159.628 173.695 7.006  -1.143 0.756  H24 A1L0D 48 
A1L0D H25 H25 H 0 1 N N N N N N 131.100 158.302 174.830 6.283  -1.146 -0.870 H25 A1L0D 49 
A1L0D H26 H26 H 0 1 N N N N N N 133.131 159.250 173.861 5.481  0.789  0.457  H26 A1L0D 50 
A1L0D H27 H27 H 0 1 N N N N N N 132.494 158.994 172.201 4.868  -0.322 1.706  H27 A1L0D 51 
# 
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 
A1L0D C10 C9  SING N N 1  
A1L0D C10 C11 SING N N 2  
A1L0D C9  C8  SING N N 3  
A1L0D C8  C7  SING N N 4  
A1L0D C11 C6  SING N N 5  
A1L0D C6  C7  SING N N 6  
A1L0D C6  N4  SING N N 7  
A1L0D N4  N3  SING Y N 8  
A1L0D N4  C5  SING Y N 9  
A1L0D N3  N2  DOUB Y N 10 
A1L0D C5  C1  DOUB Y N 11 
A1L0D N2  C1  SING Y N 12 
A1L0D C1  C2  SING N N 13 
A1L0D C2  O3  DOUB N N 14 
A1L0D C2  N1  SING N N 15 
A1L0D N1  C3  SING N N 16 
A1L0D O2  B1  SING N N 17 
A1L0D C12 C13 SING N N 18 
A1L0D C12 C4  SING N N 19 
A1L0D C3  B1  SING N N 20 
A1L0D C3  C4  SING N N 21 
A1L0D O1  B1  SING N N 22 
A1L0D C13 C14 SING N N 23 
A1L0D C14 C15 SING N N 24 
A1L0D C4  C16 SING N N 25 
A1L0D C16 C15 SING N N 26 
A1L0D C4  H1  SING N N 27 
A1L0D C5  H2  SING N N 28 
A1L0D C6  H3  SING N N 29 
A1L0D C8  H4  SING N N 30 
A1L0D C8  H5  SING N N 31 
A1L0D N1  H6  SING N N 32 
A1L0D C3  H7  SING N N 33 
A1L0D O1  H8  SING N N 34 
A1L0D O2  H9  SING N N 35 
A1L0D C7  H10 SING N N 36 
A1L0D C7  H11 SING N N 37 
A1L0D C9  H12 SING N N 38 
A1L0D C9  H13 SING N N 39 
A1L0D C10 H14 SING N N 40 
A1L0D C10 H15 SING N N 41 
A1L0D C11 H16 SING N N 42 
A1L0D C11 H17 SING N N 43 
A1L0D C12 H18 SING N N 44 
A1L0D C12 H19 SING N N 45 
A1L0D C13 H20 SING N N 46 
A1L0D C13 H21 SING N N 47 
A1L0D C14 H22 SING N N 48 
A1L0D C14 H23 SING N N 49 
A1L0D C15 H24 SING N N 50 
A1L0D C15 H25 SING N N 51 
A1L0D C16 H26 SING N N 52 
A1L0D C16 H27 SING N N 53 
# 
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 
A1L0D InChI            InChI                1.06  "InChI=1S/C16H27BN4O3/c22-16(18-15(17(23)24)12-7-3-1-4-8-12)14-11-21(20-19-14)13-9-5-2-6-10-13/h11-13,15,23-24H,1-10H2,(H,18,22)/t15-/m0/s1" 
A1L0D InChIKey         InChI                1.06  SSGADSLNPZAYBK-HNNXBMFYSA-N                                                                                                                  
A1L0D SMILES_CANONICAL CACTVS               3.385 "OB(O)[C@@H](NC(=O)c1cn(nn1)C2CCCCC2)C3CCCCC3"                                                                                               
A1L0D SMILES           CACTVS               3.385 "OB(O)[CH](NC(=O)c1cn(nn1)C2CCCCC2)C3CCCCC3"                                                                                                 
A1L0D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B([C@H](C1CCCCC1)NC(=O)c2cn(nn2)C3CCCCC3)(O)O"                                                                                              
A1L0D SMILES           "OpenEye OEToolkits" 2.0.7 "B(C(C1CCCCC1)NC(=O)c2cn(nn2)C3CCCCC3)(O)O"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1L0D 
_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        "[(~{R})-cyclohexyl-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]methyl]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 
A1L0D "Create component"   2024-04-09 PDBJ 
A1L0D "Initial release"    2024-07-31 RCSB 
A1L0D "Modify coordinates" 2024-09-27 PDBJ 
A1L0D "Modify PCM"         2024-10-02 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1L0D 
_pdbx_chem_comp_pcm.modified_residue_id                THR 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               B1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG1 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
