data_LVX
# 
_chem_comp.id                                    LVX 
_chem_comp.name                                  "(1~{R})-3,3-bis(fluoranyl)-~{N}-[(2~{R})-3-methoxy-1-oxidanylidene-1-[[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]amino]propan-2-yl]cyclohexane-1-carboxamide" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H32 F2 N4 O5 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                        538.607 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LVX 
_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        8HHU 
_chem_comp.pdbx_subcomponent_list                "LWF 7C9 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 
LVX F01 F1  F 0 1 N N N N N N -18.867 -39.394 -2.648 6.872  0.432  1.192  F01  LWF 1  
LVX C02 C1  C 0 1 N N N N N N -18.621 -40.178 -1.563 6.720  1.286  0.095  C02  LWF 2  
LVX F03 F2  F 0 1 N N N N N N -17.346 -39.903 -1.159 7.919  1.339  -0.624 F03  LWF 3  
LVX C04 C2  C 0 1 N N N N N N -19.594 -39.818 -0.415 5.606  0.760  -0.811 C04  LWF 4  
LVX C05 C3  C 0 1 N N R N N N -21.010 -40.407 -0.527 4.294  0.702  -0.025 C05  LWF 5  
LVX C06 C4  C 0 1 N N N N N N -21.715 -40.404 0.840  3.196  0.184  -0.918 C06  LWF 6  
LVX O34 O1  O 0 1 N N N N N N -21.082 -40.525 1.842  3.438  -0.110 -2.069 O34  LWF 7  
LVX C35 C5  C 0 1 N N N N N N -21.032 -41.844 -1.066 3.932  2.105  0.467  C35  LWF 8  
LVX C36 C6  C 0 1 N N N N N N -20.136 -42.063 -2.295 5.047  2.631  1.373  C36  LWF 9  
LVX C37 C7  C 0 1 N N N N N N -18.690 -41.634 -2.036 6.358  2.689  0.587  C37  LWF 10 
LVX O10 O2  O 0 1 N N N N N N -26.106 -39.277 2.273  -0.354 1.621  -1.219 O20  7C9 11 
LVX N07 N1  N 0 1 N N N N N N -23.166 -40.239 0.911  1.945  0.047  -0.436 N03  7C9 12 
LVX C08 C8  C 0 1 N N R N N N -23.895 -40.250 2.179  0.877  -0.457 -1.304 C04  7C9 13 
LVX C12 C9  C 0 1 N N N N N N -23.579 -39.041 3.072  -0.201 -1.087 -0.460 C05  7C9 14 
LVX O33 O3  O 0 1 N N N N N N -24.003 -38.977 4.178  -0.089 -1.112 0.748  O18  7C9 15 
LVX C09 C10 C 0 1 N N N N N N -25.395 -40.431 1.916  0.284  0.702  -2.108 C19  7C9 16 
LVX C11 C11 C 0 1 N N N N N N -26.916 -38.776 1.248  -0.944 2.747  -1.872 C21  7C9 17 
LVX C14 C13 C 0 1 N N R N N N -22.405 -36.835 3.440  -2.338 -2.234 -0.226 C1   01B 18 
LVX C15 C20 C 0 1 N N S N N N -20.907 -36.937 3.763  -3.667 -2.193 -0.983 C2   01B 19 
LVX N13 N2  N 0 1 N N N N N N -22.753 -37.957 2.585  -1.290 -1.622 -1.047 N2   01B 20 
LVX O25 O4  O 0 1 N N N N N N -20.152 -37.097 2.593  -3.576 -3.011 -2.151 O2   01B 21 
LVX C16 C21 C 0 1 N N N N N N -20.549 -38.029 4.769  -3.972 -0.773 -1.386 C3   01B 22 
LVX C26 C14 C 0 1 N N N N N N -22.627 -35.512 2.701  -1.967 -3.687 0.074  C6   01B 23 
LVX C27 C15 C 0 1 Y N N N N N -24.098 -35.186 2.467  -0.723 -3.723 0.924  C7   01B 24 
LVX C32 C19 C 0 1 Y N N N N N -24.704 -35.538 1.271  0.522  -3.765 0.326  C8   01B 25 
LVX C31 C12 C 0 1 Y N N N N N -26.036 -35.228 1.054  1.663  -3.798 1.106  C9   01B 26 
LVX C30 C18 C 0 1 Y N N N N N -26.758 -34.572 2.040  1.559  -3.788 2.484  C10  01B 27 
LVX C29 C17 C 0 1 Y N N N N N -26.149 -34.215 3.236  0.313  -3.745 3.083  C11  01B 28 
LVX C28 C16 C 0 1 Y N N N N N -24.815 -34.522 3.450  -0.827 -3.707 2.303  C12  01B 29 
LVX O24 O5  O 0 1 N N N N N N -20.997 -37.988 5.856  -4.009 -0.471 -2.560 O3   01B 30 
LVX C19 C22 C 0 1 Y N N N N N -19.989 -41.124 5.988  -4.718 2.377  0.400  C17  LU3 31 
LVX C22 C23 C 0 1 Y N N N N N -21.834 -42.565 6.726  -5.462 3.647  2.373  C20  LU3 32 
LVX C18 C24 C 0 1 N N N N N N -19.092 -40.107 5.294  -4.500 1.541  -0.834 C16  LU3 33 
LVX C21 C25 C 0 1 Y N N N N N -20.645 -42.862 7.446  -4.156 3.704  2.096  C19  LU3 34 
LVX N17 N3  N 0 1 N N N N N N -19.627 -39.089 4.403  -4.204 0.160  -0.442 N15  LU3 35 
LVX N20 N4  N 0 1 Y N N N N N -19.553 -41.989 6.990  -3.793 3.017  1.032  N18  LU3 36 
LVX S23 S1  S 0 1 Y N N N N N -21.545 -41.393 5.660  -6.229 2.623  1.162  S21  LU3 37 
LVX H1  H1  H 0 1 N N N N N N -19.153 -40.177 0.526  5.487  1.426  -1.666 H7   LWF 38 
LVX H2  H2  H 0 1 N N N N N N -19.686 -38.722 -0.382 5.864  -0.239 -1.162 H8   LWF 39 
LVX H3  H3  H 0 1 N N N N N N -21.591 -39.774 -1.214 4.412  0.036  0.830  H9   LWF 40 
LVX H4  H4  H 0 1 N N N N N N -22.067 -42.094 -1.343 3.814  2.770  -0.388 H27  LWF 41 
LVX H5  H5  H 0 1 N N N N N N -20.693 -42.519 -0.266 2.998  2.063  1.027  H28  LWF 42 
LVX H6  H6  H 0 1 N N N N N N -20.536 -41.475 -3.135 4.789  3.630  1.724  H29  LWF 43 
LVX H7  H7  H 0 1 N N N N N N -20.148 -43.131 -2.557 5.165  1.965  2.228  H30  LWF 44 
LVX H8  H8  H 0 1 N N N N N N -18.256 -42.284 -1.262 7.153  3.064  1.233  H31  LWF 45 
LVX H9  H9  H 0 1 N N N N N N -18.113 -41.737 -2.967 6.240  3.355  -0.268 H32  LWF 46 
LVX H10 H10 H 0 1 N N N N N N -23.679 -40.114 0.062  1.751  0.282  0.485  H5   7C9 47 
LVX H11 H11 H 0 1 N N N N N N -23.567 -41.141 2.735  1.285  -1.202 -1.987 H6   7C9 48 
LVX H12 H12 H 0 1 N N N N N N -25.552 -40.635 0.846  -0.448 0.315  -2.817 H13  7C9 49 
LVX H13 H13 H 0 1 N N N N N N -25.765 -41.280 2.509  1.079  1.213  -2.650 H14  7C9 50 
LVX H14 H14 H 0 1 N N N N N N -27.440 -37.875 1.601  -1.407 3.396  -1.129 H15  7C9 51 
LVX H15 H15 H 0 1 N N N N N N -26.292 -38.520 0.379  -0.174 3.300  -2.409 H16  7C9 52 
LVX H16 H16 H 0 1 N N N N N N -27.654 -39.539 0.958  -1.702 2.402  -2.576 H17  7C9 53 
LVX H18 H18 H 0 1 N N N N N N -22.991 -36.849 4.371  -2.435 -1.683 0.709  H1   01B 54 
LVX H25 H25 H 0 1 N N N N N N -20.622 -35.980 4.225  -4.463 -2.567 -0.339 H2   01B 55 
LVX H26 H26 H 0 1 N N N N N N -22.416 -37.981 1.644  -1.380 -1.601 -2.012 HN2A 01B 56 
LVX H27 H27 H 0 1 N N N N N N -19.231 -37.158 2.816  -2.886 -2.736 -2.771 HO2  01B 57 
LVX H19 H19 H 0 1 N N N N N N -22.123 -35.570 1.725  -2.786 -4.169 0.608  H6   01B 58 
LVX H20 H20 H 0 1 N N N N N N -22.181 -34.702 3.296  -1.783 -4.216 -0.861 H6A  01B 59 
LVX H24 H24 H 0 1 N N N N N N -24.138 -36.053 0.509  0.604  -3.773 -0.751 H8   01B 60 
LVX H17 H17 H 0 1 N N N N N N -26.510 -35.496 0.121  2.636  -3.832 0.638  H9   01B 61 
LVX H23 H23 H 0 1 N N N N N N -27.800 -34.338 1.877  2.450  -3.815 3.094  H10  01B 62 
LVX H22 H22 H 0 1 N N N N N N -26.714 -33.699 3.998  0.231  -3.738 4.160  H11  01B 63 
LVX H21 H21 H 0 1 N N N N N N -24.336 -34.245 4.378  -1.800 -3.670 2.770  H12  01B 64 
LVX H28 H28 H 0 1 N N N N N N -22.787 -43.052 6.872  -5.958 4.137  3.197  H2   LU3 65 
LVX H29 H29 H 0 1 N N N N N N -18.370 -40.687 4.700  -5.400 1.558  -1.449 H14  LU3 66 
LVX H30 H30 H 0 1 N N N N N N -18.561 -39.569 6.093  -3.663 1.944  -1.404 H15  LU3 67 
LVX H31 H31 H 0 1 N N N N N N -20.557 -43.616 8.214  -3.455 4.266  2.696  H16  LU3 68 
LVX H32 H32 H 0 1 N N N N N N -19.332 -39.123 3.448  -4.174 -0.082 0.497  H20  LU3 69 
# 
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 
LVX F01 C02 SING N N 1  
LVX C36 C37 SING N N 2  
LVX C36 C35 SING N N 3  
LVX C37 C02 SING N N 4  
LVX C02 F03 SING N N 5  
LVX C02 C04 SING N N 6  
LVX C35 C05 SING N N 7  
LVX C05 C04 SING N N 8  
LVX C05 C06 SING N N 9  
LVX C06 N07 SING N N 10 
LVX C06 O34 DOUB N N 11 
LVX N07 C08 SING N N 12 
LVX C31 C32 DOUB Y N 13 
LVX C31 C30 SING Y N 14 
LVX C11 O10 SING N N 15 
LVX C32 C27 SING Y N 16 
LVX C09 C08 SING N N 17 
LVX C09 O10 SING N N 18 
LVX C30 C29 DOUB Y N 19 
LVX C08 C12 SING N N 20 
LVX C27 C26 SING N N 21 
LVX C27 C28 DOUB Y N 22 
LVX N13 C12 SING N N 23 
LVX N13 C14 SING N N 24 
LVX O25 C15 SING N N 25 
LVX C26 C14 SING N N 26 
LVX C12 O33 DOUB N N 27 
LVX C29 C28 SING Y N 28 
LVX C14 C15 SING N N 29 
LVX C15 C16 SING N N 30 
LVX N17 C16 SING N N 31 
LVX N17 C18 SING N N 32 
LVX C16 O24 DOUB N N 33 
LVX C18 C19 SING N N 34 
LVX S23 C19 SING Y N 35 
LVX S23 C22 SING Y N 36 
LVX C19 N20 DOUB Y N 37 
LVX C22 C21 DOUB Y N 38 
LVX N20 C21 SING Y N 39 
LVX C04 H1  SING N N 40 
LVX C04 H2  SING N N 41 
LVX C05 H3  SING N N 42 
LVX C35 H4  SING N N 43 
LVX C35 H5  SING N N 44 
LVX C36 H6  SING N N 45 
LVX C36 H7  SING N N 46 
LVX C37 H8  SING N N 47 
LVX C37 H9  SING N N 48 
LVX N07 H10 SING N N 49 
LVX C08 H11 SING N N 50 
LVX C09 H12 SING N N 51 
LVX C09 H13 SING N N 52 
LVX C11 H14 SING N N 53 
LVX C11 H15 SING N N 54 
LVX C11 H16 SING N N 55 
LVX C31 H17 SING N N 56 
LVX C14 H18 SING N N 57 
LVX C26 H19 SING N N 58 
LVX C26 H20 SING N N 59 
LVX C28 H21 SING N N 60 
LVX C29 H22 SING N N 61 
LVX C30 H23 SING N N 62 
LVX C32 H24 SING N N 63 
LVX C15 H25 SING N N 64 
LVX N13 H26 SING N N 65 
LVX O25 H27 SING N N 66 
LVX C22 H28 SING N N 67 
LVX C18 H29 SING N N 68 
LVX C18 H30 SING N N 69 
LVX C21 H31 SING N N 70 
LVX N17 H32 SING N N 71 
# 
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 
LVX InChI            InChI                1.06  "InChI=1S/C25H32F2N4O5S/c1-36-15-19(31-22(33)17-8-5-9-25(26,27)13-17)23(34)30-18(12-16-6-3-2-4-7-16)21(32)24(35)29-14-20-28-10-11-37-20/h2-4,6-7,10-11,17-19,21,32H,5,8-9,12-15H2,1H3,(H,29,35)(H,30,34)(H,31,33)/t17-,18-,19-,21+/m1/s1" 
LVX InChIKey         InChI                1.06  PYEYIJGOSSTTFY-XCJLJZCSSA-N                                                                                                                                                                                                               
LVX SMILES_CANONICAL CACTVS               3.385 "COC[C@@H](NC(=O)[C@@H]1CCCC(F)(F)C1)C(=O)N[C@H](Cc2ccccc2)[C@H](O)C(=O)NCc3sccn3"                                                                                                                                                        
LVX SMILES           CACTVS               3.385 "COC[CH](NC(=O)[CH]1CCCC(F)(F)C1)C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)NCc3sccn3"                                                                                                                                                              
LVX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC[C@H](C(=O)N[C@H](Cc1ccccc1)[C@@H](C(=O)NCc2nccs2)O)NC(=O)[C@@H]3CCCC(C3)(F)F"                                                                                                                                                        
LVX SMILES           "OpenEye OEToolkits" 2.0.7 "COCC(C(=O)NC(Cc1ccccc1)C(C(=O)NCc2nccs2)O)NC(=O)C3CCCC(C3)(F)F"                                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           LVX 
_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})-3,3-bis(fluoranyl)-~{N}-[(2~{R})-3-methoxy-1-oxidanylidene-1-[[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]amino]propan-2-yl]cyclohexane-1-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LVX "Create component"         2022-12-08 PDBJ 
LVX "Modify linking type"      2023-01-26 PDBJ 
LVX "Modify subcomponent list" 2023-01-26 PDBJ 
LVX "Modify formula"           2023-01-26 PDBJ 
LVX "Initial release"          2023-03-29 RCSB 
LVX "Modify PCM"               2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            LVX 
_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               C15 
_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      ? 
# 
