data_LV0
# 
_chem_comp.id                                    LV0 
_chem_comp.name                                  "~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-12-08 
_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                        395.475 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LV0 
_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        8HHT 
_chem_comp.pdbx_subcomponent_list                "BEZ 01B LU3" 
_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_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 
LV0 C02 C1  C 0 1 N N N N N N 10.780 -29.791 1.275  1.551  -0.514 -0.148 C   BEZ 1  
LV0 O01 O1  O 0 1 N N N N N N 9.785  -30.307 0.866  1.526  0.131  -1.178 O1  BEZ 2  
LV0 C23 C2  C 0 1 Y N N N N N 10.758 -28.548 2.192  2.130  -1.875 -0.142 C1  BEZ 3  
LV0 C24 C3  C 0 1 Y N N N N N 10.589 -28.673 3.560  2.649  -2.421 -1.316 C2  BEZ 4  
LV0 C25 C4  C 0 1 Y N N N N N 10.582 -27.542 4.374  3.188  -3.691 -1.304 C3  BEZ 5  
LV0 C26 C5  C 0 1 Y N N N N N 10.744 -26.270 3.842  3.214  -4.423 -0.130 C4  BEZ 6  
LV0 C27 C6  C 0 1 Y N N N N N 10.928 -26.141 2.470  2.701  -3.887 1.038  C5  BEZ 7  
LV0 C28 C7  C 0 1 Y N N N N N 10.941 -27.276 1.658  2.164  -2.616 1.040  C6  BEZ 8  
LV0 C04 C9  C 0 1 N N R N N N 12.029 -31.518 0.001  0.481  1.361  0.982  C1  01B 9  
LV0 C12 C16 C 0 1 N N S N N N 12.871 -31.224 -1.243 -0.526 1.492  2.126  C2  01B 10 
LV0 N03 N1  N 0 1 N N N N N N 12.049 -30.360 0.877  1.055  0.013  0.989  N2  01B 11 
LV0 O13 O2  O 0 1 N N N N N N 14.142 -30.726 -0.890 0.156  1.377  3.377  O2  01B 12 
LV0 C14 C17 C 0 1 N N N N N N 12.202 -30.198 -2.156 -1.558 0.399  2.015  C3  01B 13 
LV0 C05 C10 C 0 1 N N N N N N 12.616 -32.694 0.758  1.597  2.391  1.165  C6  01B 14 
LV0 C06 C11 C 0 1 Y N N N N N 11.659 -33.045 1.895  2.522  2.345  -0.024 C7  01B 15 
LV0 C11 C15 C 0 1 Y N N N N N 10.509 -33.782 1.629  3.613  1.497  -0.019 C8  01B 16 
LV0 C10 C8  C 0 1 Y N N N N N 9.632  -34.097 2.656  4.462  1.455  -1.110 C9  01B 17 
LV0 C09 C14 C 0 1 Y N N N N N 9.910  -33.657 3.944  4.219  2.262  -2.206 C10 01B 18 
LV0 C08 C13 C 0 1 Y N N N N N 11.051 -32.911 4.209  3.127  3.110  -2.211 C11 01B 19 
LV0 C07 C12 C 0 1 Y N N N N N 11.929 -32.600 3.183  2.276  3.149  -1.122 C12 01B 20 
LV0 O22 O3  O 0 1 N N N N N N 11.052 -30.262 -2.409 -1.634 -0.452 2.875  O3  01B 21 
LV0 C17 C18 C 0 1 Y N N N N N 11.545 -27.105 -3.245 -4.201 -0.501 -0.409 C17 LU3 22 
LV0 C20 C19 C 0 1 Y N N N N N 9.946  -25.611 -2.162 -5.755 0.036  -2.240 C20 LU3 23 
LV0 C16 C20 C 0 1 N N N N N N 12.567 -28.155 -3.642 -3.399 -0.694 0.852  C16 LU3 24 
LV0 C19 C21 C 0 1 Y N N N N N 10.001 -25.361 -3.558 -4.719 -0.745 -2.560 C19 LU3 25 
LV0 N15 N2  N 0 1 N N N N N N 13.038 -29.149 -2.705 -2.395 0.368  0.960  N15 LU3 26 
LV0 N18 N3  N 0 1 Y N N N N N 10.964 -26.273 -4.184 -3.905 -1.010 -1.558 N18 LU3 27 
LV0 S21 S1  S 0 1 Y N N N N N 10.968 -26.784 -1.764 -5.638 0.418  -0.524 S21 LU3 28 
LV0 H1  H1  H 0 1 N N N N N N 10.462 -29.652 3.999  2.629  -1.851 -2.234 H2  BEZ 29 
LV0 H2  H2  H 0 1 N N N N N N 10.448 -27.657 5.439  3.590  -4.115 -2.212 H3  BEZ 30 
LV0 H3  H3  H 0 1 N N N N N N 10.727 -25.399 4.480  3.636  -5.417 -0.125 H4  BEZ 31 
LV0 H4  H4  H 0 1 N N N N N N 11.061 -25.163 2.033  2.724  -4.463 1.951  H5  BEZ 32 
LV0 H5  H5  H 0 1 N N N N N N 11.096 -27.165 0.595  1.768  -2.197 1.954  H6  BEZ 33 
LV0 H7  H7  H 0 1 N N N N N N 10.998 -31.753 -0.303 -0.023 1.536  0.032  H1  01B 34 
LV0 H14 H14 H 0 1 N N N N N N 12.984 -32.161 -1.807 -1.018 2.463  2.068  H2  01B 35 
LV0 H15 H15 H 0 1 N N N N N N 12.912 -29.968 1.195  1.078  -0.501 1.811  HN2 01B 36 
LV0 H16 H16 H 0 1 N N N N N N 14.579 -31.348 -0.321 0.617  0.536  3.498  HO2 01B 37 
LV0 H8  H8  H 0 1 N N N N N N 12.726 -33.555 0.083  1.163  3.387  1.249  H6  01B 38 
LV0 H9  H9  H 0 1 N N N N N N 13.600 -32.421 1.168  2.159  2.162  2.071  H6A 01B 39 
LV0 H13 H13 H 0 1 N N N N N N 10.299 -34.109 0.621  3.803  0.866  0.837  H8  01B 40 
LV0 H6  H6  H 0 1 N N N N N N 8.743  -34.678 2.457  5.314  0.792  -1.106 H9  01B 41 
LV0 H12 H12 H 0 1 N N N N N N 9.231  -33.898 4.749  4.882  2.230  -3.057 H10 01B 42 
LV0 H11 H11 H 0 1 N N N N N N 11.254 -32.573 5.215  2.938  3.741  -3.067 H11 01B 43 
LV0 H10 H10 H 0 1 N N N N N N 12.816 -32.017 3.383  1.422  3.809  -1.128 H12 01B 44 
LV0 H17 H17 H 0 1 N N N N N N 9.308  -25.087 -1.466 -6.531 0.369  -2.914 H2  LU3 45 
LV0 H18 H18 H 0 1 N N N N N N 12.130 -28.708 -4.486 -4.063 -0.655 1.715  H14 LU3 46 
LV0 H19 H19 H 0 1 N N N N N N 13.457 -27.607 -3.984 -2.900 -1.663 0.821  H15 LU3 47 
LV0 H20 H20 H 0 1 N N N N N N 9.422  -24.613 -4.080 -4.558 -1.122 -3.559 H16 LU3 48 
LV0 H21 H21 H 0 1 N N N N N N 13.995 -29.111 -2.419 -2.334 1.049  0.272  H20 LU3 49 
# 
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 
LV0 N18 C19 SING Y N 1  
LV0 N18 C17 DOUB Y N 2  
LV0 C16 C17 SING N N 3  
LV0 C16 N15 SING N N 4  
LV0 C19 C20 DOUB Y N 5  
LV0 C17 S21 SING Y N 6  
LV0 N15 C14 SING N N 7  
LV0 O22 C14 DOUB N N 8  
LV0 C20 S21 SING Y N 9  
LV0 C14 C12 SING N N 10 
LV0 C12 O13 SING N N 11 
LV0 C12 C04 SING N N 12 
LV0 C04 C05 SING N N 13 
LV0 C04 N03 SING N N 14 
LV0 C05 C06 SING N N 15 
LV0 O01 C02 DOUB N N 16 
LV0 N03 C02 SING N N 17 
LV0 C02 C23 SING N N 18 
LV0 C11 C06 DOUB Y N 19 
LV0 C11 C10 SING Y N 20 
LV0 C28 C23 DOUB Y N 21 
LV0 C28 C27 SING Y N 22 
LV0 C06 C07 SING Y N 23 
LV0 C23 C24 SING Y N 24 
LV0 C27 C26 DOUB Y N 25 
LV0 C10 C09 DOUB Y N 26 
LV0 C07 C08 DOUB Y N 27 
LV0 C24 C25 DOUB Y N 28 
LV0 C26 C25 SING Y N 29 
LV0 C09 C08 SING Y N 30 
LV0 C24 H1  SING N N 31 
LV0 C25 H2  SING N N 32 
LV0 C26 H3  SING N N 33 
LV0 C27 H4  SING N N 34 
LV0 C28 H5  SING N N 35 
LV0 C10 H6  SING N N 36 
LV0 C04 H7  SING N N 37 
LV0 C05 H8  SING N N 38 
LV0 C05 H9  SING N N 39 
LV0 C07 H10 SING N N 40 
LV0 C08 H11 SING N N 41 
LV0 C09 H12 SING N N 42 
LV0 C11 H13 SING N N 43 
LV0 C12 H14 SING N N 44 
LV0 N03 H15 SING N N 45 
LV0 O13 H16 SING N N 46 
LV0 C20 H17 SING N N 47 
LV0 C16 H18 SING N N 48 
LV0 C16 H19 SING N N 49 
LV0 C19 H20 SING N N 50 
LV0 N15 H21 SING N N 51 
# 
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 
LV0 InChI            InChI                1.06  "InChI=1S/C21H21N3O3S/c25-19(21(27)23-14-18-22-11-12-28-18)17(13-15-7-3-1-4-8-15)24-20(26)16-9-5-2-6-10-16/h1-12,17,19,25H,13-14H2,(H,23,27)(H,24,26)/t17-,19+/m1/s1" 
LV0 InChIKey         InChI                1.06  UFZXDNQNUPUWBP-MJGOQNOKSA-N                                                                                                                                           
LV0 SMILES_CANONICAL CACTVS               3.385 "O[C@@H]([C@@H](Cc1ccccc1)NC(=O)c2ccccc2)C(=O)NCc3sccn3"                                                                                                              
LV0 SMILES           CACTVS               3.385 "O[CH]([CH](Cc1ccccc1)NC(=O)c2ccccc2)C(=O)NCc3sccn3"                                                                                                                  
LV0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@H]([C@@H](C(=O)NCc2nccs2)O)NC(=O)c3ccccc3"                                                                                                             
LV0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(C(C(=O)NCc2nccs2)O)NC(=O)c3ccccc3"                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           LV0 
_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        "~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LV0 "Create component"         2022-12-08 PDBJ 
LV0 "Modify linking type"      2023-01-26 PDBJ 
LV0 "Modify subcomponent list" 2023-01-26 PDBJ 
LV0 "Modify formula"           2023-01-26 PDBJ 
LV0 "Initial release"          2023-03-29 RCSB 
LV0 "Modify PCM"               2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            LV0 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               C12 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
