data_FVE
# 
_chem_comp.id                                    FVE 
_chem_comp.name                                  "(1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H40 N4 O10 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-12-15 
_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                        596.715 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FVE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7T40 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
FVE C13 C1  C 0 1 N N S N N N -21.100 -3.601  6.514  -3.911 -1.552 1.888  C13 FVE 1  
FVE C14 C2  C 0 1 N N N N N N -20.389 -4.337  7.673  -4.680 -2.190 3.023  C14 FVE 2  
FVE C16 C3  C 0 1 N N N N N N -22.726 -4.895  7.809  -2.984 -3.682 2.482  C16 FVE 3  
FVE C17 C4  C 0 1 N N N N N N -22.603 -3.707  6.860  -3.092 -2.716 1.282  C17 FVE 4  
FVE C19 C5  C 0 1 N N S N N N -20.864 0.094   5.209  -5.034 0.214  -1.345 C19 FVE 5  
FVE O22 O1  O 0 1 N N N N N N -22.418 -6.226  1.537  2.570  1.928  0.175  O22 FVE 6  
FVE N28 N1  N 0 1 N N N N N N -22.612 -11.888 -0.634 6.692  -1.039 -0.135 N28 FVE 7  
FVE C31 C6  C 0 1 N N N N N N -23.530 -13.250 -2.723 7.620  -3.622 -0.109 C31 FVE 8  
FVE C33 C7  C 0 1 N N N N N N -21.998 -11.777 0.683  7.184  -0.243 0.997  C33 FVE 9  
FVE C34 C8  C 0 1 N N N N N N -21.149 -10.539 0.973  6.861  1.234  0.739  C34 FVE 10 
FVE C35 C9  C 0 1 N N N N N N -20.924 -8.036  0.848  4.898  2.830  0.348  C35 FVE 11 
FVE C12 C10 C 0 1 N N N N N N -20.609 -2.166  6.406  -4.873 -0.975 0.847  C12 FVE 12 
FVE C23 C11 C 0 1 N N N N N N -22.043 -7.541  1.804  3.625  2.362  1.073  C23 FVE 13 
FVE C24 C12 C 0 1 N N N N N N -22.944 -8.633  1.175  4.465  1.206  1.641  C24 FVE 14 
FVE C26 C13 C 0 1 N N N N N N -21.978 -9.491  -1.011 4.942  0.533  -0.783 C26 FVE 15 
FVE C27 C14 C 0 1 N N N N N N -22.953 -10.588 -1.251 5.277  -0.938 -0.515 C27 FVE 16 
FVE C02 C15 C 0 1 N N N N N N -21.534 -5.236  1.893  1.302  2.096  0.594  C02 FVE 17 
FVE C04 C16 C 0 1 N N S N N N -21.047 -2.864  1.628  -1.103 1.996  0.215  C04 FVE 18 
FVE C05 C17 C 0 1 N N N N N N -21.140 -1.830  0.504  -1.513 3.379  -0.296 C05 FVE 19 
FVE C06 C18 C 0 1 N N N N N N -20.449 -2.274  -0.773 -2.953 3.673  0.128  C06 FVE 20 
FVE C07 C19 C 0 1 N N N N N N -20.771 -1.331  -1.951 -3.028 3.760  1.654  C07 FVE 21 
FVE C08 C20 C 0 1 N N N N N N -18.925 -2.394  -0.575 -3.403 5.003  -0.481 C08 FVE 22 
FVE C09 C21 C 0 1 N N N N N N -21.616 -2.276  2.923  -2.022 0.953  -0.366 C09 FVE 23 
FVE C11 C22 C 0 1 N N S N N N -21.242 -1.389  5.206  -4.072 -0.363 -0.304 C11 FVE 24 
FVE C25 C23 C 0 1 N N N N N N -21.720 -9.257  0.441  5.375  1.373  0.417  C25 FVE 25 
FVE N03 N2  N 0 1 N N N N N N -21.746 -4.052  1.238  0.276  1.714  -0.192 N03 FVE 26 
FVE N10 N3  N 0 1 N N N N N N -20.793 -1.951  3.964  -3.214 0.706  0.213  N10 FVE 27 
FVE N15 N4  N 0 1 N N N N N N -21.376 -5.050  8.373  -4.143 -3.383 3.332  N15 FVE 28 
FVE O01 O2  O 0 1 N N N N N N -20.663 -5.424  2.718  1.082  2.592  1.682  O01 FVE 29 
FVE O18 O3  O 0 1 N N N N N N -19.239 -4.334  7.960  -5.640 -1.697 3.575  O18 FVE 30 
FVE O20 O4  O 0 1 N N N N N N -21.373 0.719   6.362  -4.290 0.906  -2.349 O20 FVE 31 
FVE O21 O5  O 0 1 N N N N N N -22.820 -2.094  3.030  -1.689 0.335  -1.356 O21 FVE 32 
FVE O30 O6  O 0 1 N N N N N N -22.579 -14.356 -0.678 7.135  -2.128 -2.266 O30 FVE 33 
FVE O32 O7  O 0 1 N N N N N N -24.700 -13.187 -0.507 9.000  -1.443 -0.792 O32 FVE 34 
FVE S29 S1  S 0 1 N N N N N N -23.391 -13.260 -1.074 7.719  -2.031 -0.974 S29 FVE 35 
FVE H1  H1  H 0 1 N N N N N N -20.905 -4.132  5.571  -3.247 -0.775 2.266  H1  FVE 36 
FVE H2  H2  H 0 1 N N N N N N -23.458 -4.686  8.603  -3.024 -4.716 2.139  H2  FVE 37 
FVE H3  H3  H 0 1 N N N N N N -23.026 -5.801  7.262  -2.059 -3.503 3.030  H3  FVE 38 
FVE H4  H4  H 0 1 N N N N N N -22.949 -2.786  7.352  -3.628 -3.180 0.454  H4  FVE 39 
FVE H5  H5  H 0 1 N N N N N N -23.195 -3.881  5.949  -2.106 -2.376 0.965  H5  FVE 40 
FVE H6  H6  H 0 1 N N N N N N -21.128 0.595   4.266  -5.721 0.907  -0.859 H6  FVE 41 
FVE H8  H8  H 0 1 N N N N N N -24.158 -12.402 -3.033 8.272  -4.344 -0.600 H8  FVE 42 
FVE H9  H9  H 0 1 N N N N N N -22.532 -13.151 -3.174 7.934  -3.493 0.926  H9  FVE 43 
FVE H10 H10 H 0 1 N N N N N N -23.992 -14.191 -3.058 6.592  -3.986 -0.134 H10 FVE 44 
FVE H11 H11 H 0 1 N N N N N N -22.809 -11.800 1.426  6.693  -0.569 1.914  H11 FVE 45 
FVE H12 H12 H 0 1 N N N N N N -21.352 -12.657 0.819  8.262  -0.370 1.092  H12 FVE 46 
FVE H13 H13 H 0 1 N N N N N N -20.158 -10.688 0.520  7.099  1.819  1.627  H13 FVE 47 
FVE H14 H14 H 0 1 N N N N N N -21.043 -10.442 2.064  7.452  1.594  -0.104 H14 FVE 48 
FVE H15 H15 H 0 1 N N N N N N -19.982 -8.277  1.362  4.718  3.183  -0.668 H15 FVE 49 
FVE H16 H16 H 0 1 N N N N N N -20.721 -7.346  0.015  5.507  3.518  0.934  H16 FVE 50 
FVE H17 H17 H 0 1 N N N N N N -19.517 -2.179  6.277  -5.511 -1.771 0.462  H17 FVE 51 
FVE H18 H18 H 0 1 N N N N N N -20.863 -1.638  7.337  -5.490 -0.206 1.310  H18 FVE 52 
FVE H19 H19 H 0 1 N N N N N N -21.810 -7.750  2.859  3.273  3.062  1.832  H19 FVE 53 
FVE H20 H20 H 0 1 N N N N N N -23.716 -8.238  0.498  4.955  1.444  2.585  H20 FVE 54 
FVE H21 H21 H 0 1 N N N N N N -23.411 -9.304  1.911  3.936  0.253  1.668  H21 FVE 55 
FVE H22 H22 H 0 1 N N N N N N -21.028 -9.752  -1.500 5.471  0.871  -1.674 H22 FVE 56 
FVE H23 H23 H 0 1 N N N N N N -22.375 -8.565  -1.452 3.868  0.641  -0.935 H23 FVE 57 
FVE H24 H24 H 0 1 N N N N N N -23.927 -10.269 -0.853 5.098  -1.524 -1.416 H24 FVE 58 
FVE H25 H25 H 0 1 N N N N N N -23.033 -10.739 -2.338 4.653  -1.313 0.297  H25 FVE 59 
FVE H26 H26 H 0 1 N N N N N N -19.985 -3.099  1.794  -1.173 1.976  1.303  H26 FVE 60 
FVE H27 H27 H 0 1 N N N N N N -20.672 -0.896  0.848  -0.849 4.133  0.125  H27 FVE 61 
FVE H28 H28 H 0 1 N N N N N N -22.202 -1.649  0.282  -1.443 3.399  -1.384 H28 FVE 62 
FVE H29 H29 H 0 1 N N N N N N -20.830 -3.273  -1.033 -3.606 2.874  -0.222 H29 FVE 63 
FVE H30 H30 H 0 1 N N N N N N -21.861 -1.259  -2.076 -2.429 4.602  2.000  H30 FVE 64 
FVE H31 H31 H 0 1 N N N N N N -20.359 -0.332  -1.744 -4.064 3.901  1.960  H31 FVE 65 
FVE H32 H32 H 0 1 N N N N N N -20.322 -1.729  -2.873 -2.643 2.838  2.090  H32 FVE 66 
FVE H33 H33 H 0 1 N N N N N N -18.716 -3.069  0.268  -3.350 4.941  -1.568 H33 FVE 67 
FVE H34 H34 H 0 1 N N N N N N -18.467 -2.798  -1.490 -4.429 5.212  -0.178 H34 FVE 68 
FVE H35 H35 H 0 1 N N N N N N -18.504 -1.400  -0.362 -2.750 5.802  -0.130 H35 FVE 69 
FVE H36 H36 H 0 1 N N N N N N -22.336 -1.473  5.281  -3.454 -1.133 -0.767 H36 FVE 70 
FVE H37 H37 H 0 1 N N N N N N -22.396 -4.016  0.479  0.450  1.252  -1.027 H37 FVE 71 
FVE H38 H38 H 0 1 N N N N N N -19.813 -2.116  3.853  -3.503 1.236  0.972  H38 FVE 72 
FVE H39 H39 H 0 1 N N N N N N -21.180 -5.610  9.178  -4.478 -3.971 4.026  H39 FVE 73 
FVE H40 H40 H 0 1 N N N N N N -21.134 1.638   6.356  -3.761 1.641  -2.011 H40 FVE 74 
FVE S1  S2  S 0 1 N Y N N N N ?       ?       ?      -5.975 -1.134 -2.111 S1  FVE 75 
FVE O2  O8  O 0 1 N N N N N N ?       ?       ?      -5.122 -2.230 -2.413 O2  FVE 76 
FVE O3  O9  O 0 1 N N N N N N ?       ?       ?      -6.871 -1.654 -0.995 O3  FVE 77 
FVE O1  O10 O 0 1 N N N N N N ?       ?       ?      -6.882 -0.623 -3.078 O1  FVE 78 
FVE H7  H7  H 0 1 N N N N N N ?       ?       ?      -7.442 -2.388 -1.259 H7  FVE 79 
# 
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 
FVE C31 S29 SING N N 1  
FVE C07 C06 SING N N 2  
FVE C27 C26 SING N N 3  
FVE C27 N28 SING N N 4  
FVE S29 O30 DOUB N N 5  
FVE S29 N28 SING N N 6  
FVE S29 O32 DOUB N N 7  
FVE C26 C25 SING N N 8  
FVE C06 C08 SING N N 9  
FVE C06 C05 SING N N 10 
FVE N28 C33 SING N N 11 
FVE C25 C35 SING N N 12 
FVE C25 C34 SING N N 13 
FVE C25 C24 SING N N 14 
FVE C05 C04 SING N N 15 
FVE C33 C34 SING N N 16 
FVE C35 C23 SING N N 17 
FVE C24 C23 SING N N 18 
FVE N03 C04 SING N N 19 
FVE N03 C02 SING N N 20 
FVE O22 C23 SING N N 21 
FVE O22 C02 SING N N 22 
FVE C04 C09 SING N N 23 
FVE C02 O01 DOUB N N 24 
FVE C09 O21 DOUB N N 25 
FVE C09 N10 SING N N 26 
FVE N10 C11 SING N N 27 
FVE C11 C19 SING N N 28 
FVE C11 C12 SING N N 29 
FVE C19 O20 SING N N 30 
FVE C12 C13 SING N N 31 
FVE C13 C17 SING N N 32 
FVE C13 C14 SING N N 33 
FVE C17 C16 SING N N 34 
FVE C14 O18 DOUB N N 35 
FVE C14 N15 SING N N 36 
FVE C16 N15 SING N N 37 
FVE C13 H1  SING N N 38 
FVE C16 H2  SING N N 39 
FVE C16 H3  SING N N 40 
FVE C17 H4  SING N N 41 
FVE C17 H5  SING N N 42 
FVE C19 H6  SING N N 43 
FVE C31 H8  SING N N 44 
FVE C31 H9  SING N N 45 
FVE C31 H10 SING N N 46 
FVE C33 H11 SING N N 47 
FVE C33 H12 SING N N 48 
FVE C34 H13 SING N N 49 
FVE C34 H14 SING N N 50 
FVE C35 H15 SING N N 51 
FVE C35 H16 SING N N 52 
FVE C12 H17 SING N N 53 
FVE C12 H18 SING N N 54 
FVE C23 H19 SING N N 55 
FVE C24 H20 SING N N 56 
FVE C24 H21 SING N N 57 
FVE C26 H22 SING N N 58 
FVE C26 H23 SING N N 59 
FVE C27 H24 SING N N 60 
FVE C27 H25 SING N N 61 
FVE C04 H26 SING N N 62 
FVE C05 H27 SING N N 63 
FVE C05 H28 SING N N 64 
FVE C06 H29 SING N N 65 
FVE C07 H30 SING N N 66 
FVE C07 H31 SING N N 67 
FVE C07 H32 SING N N 68 
FVE C08 H33 SING N N 69 
FVE C08 H34 SING N N 70 
FVE C08 H35 SING N N 71 
FVE C11 H36 SING N N 72 
FVE N03 H37 SING N N 73 
FVE N10 H38 SING N N 74 
FVE N15 H39 SING N N 75 
FVE O20 H40 SING N N 76 
FVE C19 S1  SING N N 77 
FVE S1  O2  DOUB N N 78 
FVE S1  O3  SING N N 79 
FVE S1  O1  DOUB N N 80 
FVE O3  H7  SING N N 81 
# 
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 
FVE SMILES           ACDLabs              12.01 "O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)S(C)(=O)=O)C1)C(O)S(=O)(=O)O"                                                                                                                                                           
FVE InChI            InChI                1.03  "InChI=1S/C23H40N4O10S2/c1-14(2)10-17(20(29)25-18(21(30)39(34,35)36)11-15-4-7-24-19(15)28)26-22(31)37-16-12-23(13-16)5-8-27(9-6-23)38(3,32)33/h14-18,21,30H,4-13H2,1-3H3,(H,24,28)(H,25,29)(H,26,31)(H,34,35,36)/t15-,17-,18-,21-/m0/s1" 
FVE InChIKey         InChI                1.03  DXHKTWBJEAVWSD-DBSRCYSRSA-N                                                                                                                                                                                                              
FVE SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)[S](C)(=O)=O)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O"                                                                                                                                    
FVE SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OC1CC2(CCN(CC2)[S](C)(=O)=O)C1)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O"                                                                                                                                           
FVE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN(CC3)S(=O)(=O)C"                                                                                                                                       
FVE SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN(CC3)S(=O)(=O)C"                                                                                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
FVE "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid"                                      
FVE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},2~{S})-2-[[(2~{S})-4-methyl-2-[(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic 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 
FVE "Create component" 2021-12-15 RCSB 
FVE "Initial release"  2021-12-22 RCSB 
FVE "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            FVE 
_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               C19 
_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      ? 
# 
