data_6V7
# 
_chem_comp.id                                    6V7 
_chem_comp.name                                  "[(1~{R})-3-methyl-1-[[(2~{S},3~{S})-3-oxidanyl-2-[(6-phenylpyridin-2-yl)carbonylamino]butanoyl]amino]butyl]boronic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H28 B N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-07-01 
_chem_comp.pdbx_modified_date                    2016-08-12 
_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                        413.275 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6V7 
_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        5LF4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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.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 
6V7 O19 O1  O 0 1 N N N 7.353  194.053 39.107 -1.358 0.562  0.700  O19 6V7 1  
6V7 C18 C1  C 0 1 N N N 8.463  193.784 38.657 -1.795 -0.477 0.253  C18 6V7 2  
6V7 N20 N1  N 0 1 N N N 8.802  192.592 38.206 -3.086 -0.558 -0.126 N20 6V7 3  
6V7 C21 C2  C 0 1 N N R 7.896  191.443 38.130 -3.932 0.637  -0.105 C21 6V7 4  
6V7 B26 B1  B 0 1 N N N 8.274  190.251 39.192 -4.907 0.567  1.123  B26 6V7 5  
6V7 O28 O2  O 0 1 N N N 8.159  190.615 40.656 -4.865 -0.549 2.000  O28 6V7 6  
6V7 O27 O3  O 0 1 N N N 9.772  189.910 38.945 -5.832 1.619  1.357  O27 6V7 7  
6V7 C22 C3  C 0 1 N N N 8.140  190.933 36.736 -4.745 0.709  -1.399 C22 6V7 8  
6V7 C10 C4  C 0 1 N N S 9.585  194.787 38.668 -0.892 -1.676 0.116  C10 6V7 9  
6V7 N9  N2  N 0 1 N N N 9.018  196.107 38.497 0.495  -1.229 -0.029 N9  6V7 10 
6V7 C7  C5  C 0 1 N N N 9.402  196.977 37.605 1.395  -2.015 -0.651 C7  6V7 11 
6V7 O8  O4  O 0 1 N N N 10.361 196.799 36.890 1.056  -3.096 -1.092 O8  6V7 12 
6V7 C2  C6  C 0 1 Y N N 8.767  198.284 37.555 2.799  -1.563 -0.798 C2  6V7 13 
6V7 N3  N3  N 0 1 Y N N 9.695  199.320 37.377 3.163  -0.384 -0.310 N3  6V7 14 
6V7 C4  C7  C 0 1 Y N N 9.242  200.574 37.340 4.406  0.056  -0.419 C4  6V7 15 
6V7 C5  C8  C 0 1 Y N N 7.835  200.797 37.480 5.381  -0.713 -1.059 C5  6V7 16 
6V7 C6  C9  C 0 1 Y N N 6.917  199.752 37.619 5.034  -1.947 -1.579 C6  6V7 17 
6V7 C1  C10 C 0 1 Y N N 7.355  198.414 37.673 3.724  -2.382 -1.442 C1  6V7 18 
6V7 C8  C11 C 0 1 N N N 7.363  191.514 35.553 -5.629 1.958  -1.377 C8  6V7 19 
6V7 C9  C12 C 0 1 N N S 10.377 194.638 39.993 -1.017 -2.554 1.362  C9  6V7 20 
6V7 C11 C13 C 0 1 N N N 9.585  194.428 41.169 -0.026 -3.717 1.268  C11 6V7 21 
6V7 O12 O5  O 0 1 N N N 11.082 195.821 40.392 -2.348 -3.069 1.451  O12 6V7 22 
6V7 C15 C14 C 0 1 Y N N 10.227 201.645 37.178 4.767  1.380  0.142  C15 6V7 23 
6V7 C16 C15 C 0 1 Y N N 11.418 201.430 36.485 6.072  1.856  0.027  C16 6V7 24 
6V7 C17 C16 C 0 1 Y N N 12.385 202.456 36.362 6.403  3.089  0.551  C17 6V7 25 
6V7 C19 C17 C 0 1 Y N N 12.194 203.685 36.974 5.442  3.853  1.190  C19 6V7 26 
6V7 C20 C18 C 0 1 Y N N 11.037 203.873 37.762 4.146  3.385  1.308  C20 6V7 27 
6V7 C24 C19 C 0 1 Y N N 10.043 202.894 37.853 3.802  2.156  0.782  C24 6V7 28 
6V7 C3  C20 C 0 1 N N N 8.005  191.318 34.201 -4.746 3.207  -1.384 C3  6V7 29 
6V7 C12 C21 C 0 1 N N N 6.671  192.841 35.727 -6.533 1.965  -2.612 C12 6V7 30 
6V7 H1  H1  H 0 1 N N N 9.743  192.463 37.894 -3.454 -1.409 -0.412 H1  6V7 31 
6V7 H2  H2  H 0 1 N N N 6.846  191.739 38.269 -3.305 1.525  -0.020 H2  6V7 32 
6V7 H3  H3  H 0 1 N N N 8.397  189.865 41.189 -5.503 -0.504 2.726  H3  6V7 33 
6V7 H4  H4  H 0 1 N N N 10.042 189.220 39.539 -6.390 1.486  2.136  H4  6V7 34 
6V7 H5  H5  H 0 1 N N N 7.929  189.854 36.753 -4.068 0.758  -2.251 H5  6V7 35 
6V7 H6  H6  H 0 1 N N N 9.207  191.094 36.523 -5.372 -0.178 -1.483 H6  6V7 36 
6V7 H7  H7  H 0 1 N N N 10.266 194.567 37.833 -1.183 -2.250 -0.764 H7  6V7 37 
6V7 H8  H8  H 0 1 N N N 8.274  196.373 39.110 0.766  -0.366 0.322  H8  6V7 38 
6V7 H9  H9  H 0 1 N N N 7.468  201.813 37.478 6.393  -0.349 -1.146 H9  6V7 39 
6V7 H10 H10 H 0 1 N N N 5.862  199.972 37.686 5.769  -2.561 -2.079 H10 6V7 40 
6V7 H11 H11 H 0 1 N N N 6.688  197.573 37.792 3.423  -3.342 -1.834 H11 6V7 41 
6V7 H12 H12 H 0 1 N N N 6.508  190.824 35.494 -6.244 1.952  -0.477 H12 6V7 42 
6V7 H13 H13 H 0 1 N N N 11.088 193.807 39.874 -0.798 -1.960 2.249  H13 6V7 43 
6V7 H14 H14 H 0 1 N N N 10.245 194.337 42.044 0.988  -3.324 1.201  H14 6V7 44 
6V7 H15 H15 H 0 1 N N N 8.905  195.281 41.310 -0.116 -4.342 2.157  H15 6V7 45 
6V7 H16 H16 H 0 1 N N N 8.997  193.505 41.055 -0.246 -4.311 0.382  H16 6V7 46 
6V7 H17 H17 H 0 1 N N N 11.542 195.657 41.207 -3.022 -2.391 1.597  H17 6V7 47 
6V7 H18 H18 H 0 1 N N N 11.605 200.466 36.035 6.823  1.261  -0.471 H18 6V7 48 
6V7 H19 H19 H 0 1 N N N 13.281 202.280 35.785 7.414  3.459  0.463  H19 6V7 49 
6V7 H20 H20 H 0 1 N N N 12.914 204.481 36.851 5.706  4.817  1.599  H20 6V7 50 
6V7 H21 H21 H 0 1 N N N 10.917 204.797 38.308 3.400  3.985  1.808  H21 6V7 51 
6V7 H22 H22 H 0 1 N N N 9.146  203.078 38.426 2.789  1.794  0.870  H22 6V7 52 
6V7 H23 H23 H 0 1 N N N 8.484  190.329 34.162 -4.132 3.213  -2.284 H23 6V7 53 
6V7 H24 H24 H 0 1 N N N 7.236  191.384 33.417 -5.376 4.097  -1.368 H24 6V7 54 
6V7 H25 H25 H 0 1 N N N 8.763  192.099 34.038 -4.103 3.203  -0.504 H25 6V7 55 
6V7 H26 H26 H 0 1 N N N 6.234  192.898 36.735 -7.161 1.074  -2.607 H26 6V7 56 
6V7 H27 H27 H 0 1 N N N 7.400  193.654 35.597 -7.162 2.854  -2.596 H27 6V7 57 
6V7 H28 H28 H 0 1 N N N 5.874  192.940 34.976 -5.918 1.970  -3.512 H28 6V7 58 
# 
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 
6V7 C3  C8  SING N N 1  
6V7 C8  C12 SING N N 2  
6V7 C8  C22 SING N N 3  
6V7 C17 C16 DOUB Y N 4  
6V7 C17 C19 SING Y N 5  
6V7 C16 C15 SING Y N 6  
6V7 C22 C21 SING N N 7  
6V7 O8  C7  DOUB N N 8  
6V7 C19 C20 DOUB Y N 9  
6V7 C15 C4  SING N N 10 
6V7 C15 C24 DOUB Y N 11 
6V7 C4  N3  DOUB Y N 12 
6V7 C4  C5  SING Y N 13 
6V7 N3  C2  SING Y N 14 
6V7 C5  C6  DOUB Y N 15 
6V7 C2  C7  SING N N 16 
6V7 C2  C1  DOUB Y N 17 
6V7 C7  N9  SING N N 18 
6V7 C6  C1  SING Y N 19 
6V7 C20 C24 SING Y N 20 
6V7 C21 N20 SING N N 21 
6V7 C21 B26 SING N N 22 
6V7 N20 C18 SING N N 23 
6V7 N9  C10 SING N N 24 
6V7 C18 C10 SING N N 25 
6V7 C18 O19 DOUB N N 26 
6V7 C10 C9  SING N N 27 
6V7 O27 B26 SING N N 28 
6V7 B26 O28 SING N N 29 
6V7 C9  O12 SING N N 30 
6V7 C9  C11 SING N N 31 
6V7 N20 H1  SING N N 32 
6V7 C21 H2  SING N N 33 
6V7 O28 H3  SING N N 34 
6V7 O27 H4  SING N N 35 
6V7 C22 H5  SING N N 36 
6V7 C22 H6  SING N N 37 
6V7 C10 H7  SING N N 38 
6V7 N9  H8  SING N N 39 
6V7 C5  H9  SING N N 40 
6V7 C6  H10 SING N N 41 
6V7 C1  H11 SING N N 42 
6V7 C8  H12 SING N N 43 
6V7 C9  H13 SING N N 44 
6V7 C11 H14 SING N N 45 
6V7 C11 H15 SING N N 46 
6V7 C11 H16 SING N N 47 
6V7 O12 H17 SING N N 48 
6V7 C16 H18 SING N N 49 
6V7 C17 H19 SING N N 50 
6V7 C19 H20 SING N N 51 
6V7 C20 H21 SING N N 52 
6V7 C24 H22 SING N N 53 
6V7 C3  H23 SING N N 54 
6V7 C3  H24 SING N N 55 
6V7 C3  H25 SING N N 56 
6V7 C12 H26 SING N N 57 
6V7 C12 H27 SING N N 58 
6V7 C12 H28 SING N N 59 
# 
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 
6V7 InChI            InChI                1.03  "InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18-,19-/m0/s1" 
6V7 InChIKey         InChI                1.03  SJFBTAPEPRWNKH-JVPBZIDWSA-N                                                                                                                                                                 
6V7 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(n1)c2ccccc2)[C@H](C)O)B(O)O"                                                                                                                         
6V7 SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)[CH](NC(=O)c1cccc(n1)c2ccccc2)[CH](C)O)B(O)O"                                                                                                                             
6V7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "B([C@H](CC(C)C)NC(=O)[C@H]([C@H](C)O)NC(=O)c1cccc(n1)c2ccccc2)(O)O"                                                                                                                        
6V7 SMILES           "OpenEye OEToolkits" 2.0.5 "B(C(CC(C)C)NC(=O)C(C(C)O)NC(=O)c1cccc(n1)c2ccccc2)(O)O"                                                                                                                                    
# 
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 
6V7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[(1~{R})-3-methyl-1-[[(2~{S},3~{S})-3-oxidanyl-2-[(6-phenylpyridin-2-yl)carbonylamino]butanoyl]amino]butyl]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 
6V7 "Create component" 2016-07-01 EBI  
6V7 "Initial release"  2016-08-17 RCSB 
# 
