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 #