data_LH2
# 
_chem_comp.id                                    LH2 
_chem_comp.name                                  "4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 B N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-08-15 
_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                        295.144 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LH2 
_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        6SKD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
LH2 C10 C1  C 0 1 Y N N N N N -35.137 -23.155 -22.218 -3.054 1.274  -0.615 C10 LH2 1  
LH2 C15 C2  C 0 1 N N N N N N -35.720 -21.636 -19.349 0.093  -0.662 0.029  C15 LH2 2  
LH2 C20 C3  C 0 1 N N N N N N -36.213 -19.624 -18.046 2.478  -1.387 0.093  C20 LH2 3  
LH2 C24 C4  C 0 1 Y N N N N N -36.492 -17.337 -17.050 4.899  -1.906 -0.275 C24 LH2 4  
LH2 C26 C5  C 0 1 Y N N N N N -36.364 -15.956 -17.083 6.222  -1.514 -0.375 C26 LH2 5  
LH2 C28 C6  C 0 1 Y N N N N N -35.703 -15.349 -18.130 6.576  -0.185 -0.223 C28 LH2 6  
LH2 N01 N1  N 0 1 N N N N N N -34.438 -27.821 -23.243 -7.250 0.731  -0.279 N01 LH2 7  
LH2 C04 C7  C 0 1 N N N N N N -34.973 -26.660 -23.644 -6.395 -0.283 0.096  C04 LH2 8  
LH2 N05 N2  N 0 1 N N N N N N -35.473 -26.591 -24.833 -6.875 -1.403 0.559  N05 LH2 9  
LH2 C07 C8  C 0 1 Y N N N N N -34.919 -25.519 -22.686 -4.932 -0.100 -0.026 C07 LH2 10 
LH2 C08 C9  C 0 1 Y N N N N N -35.215 -24.220 -23.104 -4.416 1.105  -0.507 C08 LH2 11 
LH2 C12 C10 C 0 1 Y N N N N N -34.794 -23.374 -20.886 -2.192 0.247  -0.246 C12 LH2 12 
LH2 N13 N3  N 0 1 N N N N N N -34.628 -22.314 -20.018 -0.815 0.419  -0.361 N13 LH2 13 
LH2 C18 C11 C 0 1 N N S N N N -35.119 -20.375 -18.769 1.540  -0.218 -0.195 C18 LH2 14 
LH2 C23 C12 C 0 1 Y N N N N N -35.953 -18.131 -18.062 3.918  -0.968 -0.022 C23 LH2 15 
LH2 C30 C13 C 0 1 Y N N N N N -35.156 -16.124 -19.144 5.603  0.764  0.029  C30 LH2 16 
LH2 C32 C14 C 0 1 Y N N N N N -35.310 -17.521 -19.167 4.276  0.372  0.128  C32 LH2 17 
LH2 B33 B1  B 0 1 N N N N N N -34.719 -18.436 -20.249 3.135  1.424  0.405  B33 LH2 18 
LH2 O34 O1  O 0 1 N N N N N N -33.979 -17.973 -21.282 3.381  2.823  0.390  O34 LH2 19 
LH2 O36 O2  O 0 1 N N N N N N -34.400 -19.693 -19.804 1.837  0.884  0.673  O36 LH2 20 
LH2 C37 C15 C 0 1 Y N N N N N -34.476 -24.664 -20.469 -2.704 -0.953 0.239  C37 LH2 21 
LH2 C39 C16 C 0 1 Y N N N N N -34.556 -25.725 -21.355 -4.065 -1.126 0.354  C39 LH2 22 
LH2 H1  H1  H 0 1 N N N N N N -35.343 -22.152 -22.563 -2.654 2.204  -0.992 H1  LH2 23 
LH2 H2  H2  H 0 1 N N N N N N -36.516 -21.388 -20.067 -0.055 -0.900 1.082  H2  LH2 24 
LH2 H3  H3  H 0 1 N N N N N N -36.132 -22.268 -18.549 -0.113 -1.545 -0.576 H3  LH2 25 
LH2 H4  H4  H 0 1 N N N N N N -37.175 -19.826 -18.540 2.292  -1.754 1.102  H4  LH2 26 
LH2 H5  H5  H 0 1 N N N N N N -36.257 -19.970 -17.003 2.280  -2.187 -0.621 H5  LH2 27 
LH2 H6  H6  H 0 1 N N N N N N -37.016 -17.804 -16.229 4.634  -2.945 -0.394 H6  LH2 28 
LH2 H7  H7  H 0 1 N N N N N N -36.782 -15.356 -16.288 6.986  -2.251 -0.574 H7  LH2 29 
LH2 H8  H8  H 0 1 N N N N N N -35.611 -14.273 -18.161 7.612  0.111  -0.301 H8  LH2 30 
LH2 H9  H9  H 0 1 N N N N N N -34.026 -27.894 -22.335 -6.892 1.564  -0.624 H9  LH2 31 
LH2 H10 H10 H 0 1 N N N N N N -34.451 -28.614 -23.852 -8.209 0.611  -0.199 H10 LH2 32 
LH2 H11 H11 H 0 1 N N N N N N -35.823 -25.677 -25.040 -6.273 -2.116 0.823  H11 LH2 33 
LH2 H12 H12 H 0 1 N N N N N N -35.508 -24.042 -24.128 -5.085 1.903  -0.794 H12 LH2 34 
LH2 H13 H13 H 0 1 N N N N N N -34.031 -22.651 -19.290 -0.458 1.255  -0.698 H13 LH2 35 
LH2 H14 H14 H 0 1 N N N N N N -34.392 -20.691 -18.007 1.665  0.098  -1.230 H14 LH2 36 
LH2 H15 H15 H 0 1 N N N N N N -34.599 -15.642 -19.934 5.875  1.803  0.149  H15 LH2 37 
LH2 H16 H16 H 0 1 N N N N N N -34.165 -24.838 -19.449 -2.033 -1.749 0.525  H16 LH2 38 
LH2 H17 H17 H 0 1 N N N N N N -34.335 -26.725 -21.011 -4.462 -2.059 0.726  H17 LH2 39 
LH2 H18 H18 H 0 1 N N N N N N -33.338 -18.628 -21.531 2.599  3.361  0.576  H18 LH2 40 
# 
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 
LH2 N05 C04 DOUB N N 1  
LH2 C04 N01 SING N N 2  
LH2 C04 C07 SING N N 3  
LH2 C08 C07 DOUB Y N 4  
LH2 C08 C10 SING Y N 5  
LH2 C07 C39 SING Y N 6  
LH2 C10 C12 DOUB Y N 7  
LH2 C39 C37 DOUB Y N 8  
LH2 O34 B33 SING N N 9  
LH2 C12 C37 SING Y N 10 
LH2 C12 N13 SING N N 11 
LH2 B33 O36 SING N N 12 
LH2 B33 C32 SING N N 13 
LH2 N13 C15 SING N N 14 
LH2 O36 C18 SING N N 15 
LH2 C15 C18 SING N N 16 
LH2 C32 C30 DOUB Y N 17 
LH2 C32 C23 SING Y N 18 
LH2 C30 C28 SING Y N 19 
LH2 C18 C20 SING N N 20 
LH2 C28 C26 DOUB Y N 21 
LH2 C23 C20 SING N N 22 
LH2 C23 C24 DOUB Y N 23 
LH2 C26 C24 SING Y N 24 
LH2 C10 H1  SING N N 25 
LH2 C15 H2  SING N N 26 
LH2 C15 H3  SING N N 27 
LH2 C20 H4  SING N N 28 
LH2 C20 H5  SING N N 29 
LH2 C24 H6  SING N N 30 
LH2 C26 H7  SING N N 31 
LH2 C28 H8  SING N N 32 
LH2 N01 H9  SING N N 33 
LH2 N01 H10 SING N N 34 
LH2 N05 H11 SING N N 35 
LH2 C08 H12 SING N N 36 
LH2 N13 H13 SING N N 37 
LH2 C18 H14 SING N N 38 
LH2 C30 H15 SING N N 39 
LH2 C37 H16 SING N N 40 
LH2 C39 H17 SING N N 41 
LH2 O34 H18 SING N N 42 
# 
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 
LH2 InChI            InChI                1.03  "InChI=1S/C16H18BN3O2/c18-16(19)11-5-7-13(8-6-11)20-10-14-9-12-3-1-2-4-15(12)17(21)22-14/h1-8,14,20-21H,9-10H2,(H3,18,19)/t14-/m0/s1" 
LH2 InChIKey         InChI                1.03  GGBMYYYFHLXGRH-AWEZNQCLSA-N                                                                                                           
LH2 SMILES_CANONICAL CACTVS               3.385 "NC(=N)c1ccc(NC[C@@H]2Cc3ccccc3B(O)O2)cc1"                                                                                            
LH2 SMILES           CACTVS               3.385 "NC(=N)c1ccc(NC[CH]2Cc3ccccc3B(O)O2)cc1"                                                                                              
LH2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1ccc(cc1)NC[C@@H]2Cc3ccccc3B(O2)O)/N"                                                                                      
LH2 SMILES           "OpenEye OEToolkits" 2.0.7 "B1(c2ccccc2CC(O1)CNc3ccc(cc3)C(=N)N)O"                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           LH2 
_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        "4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LH2 "Create component" 2019-08-15 PDBE 
LH2 "Initial release"  2019-09-25 RCSB 
LH2 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            LH2 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_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               B33 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
