data_BVR # _chem_comp.id BVR _chem_comp.name "[4-[[(2~{R},3~{S})-3-[[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-oxidanyl-4-phenyl-butyl]-(2-methylpropyl)sulfamoyl]phenyl]-oxidanyl-oxidanylidene-boron" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H36 B N2 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-26 _chem_comp.pdbx_modified_date 2018-11-30 _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 575.459 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BVR _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 6C8X _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 BVR B01 B1 B 0 1 N N N -22.522 14.695 -8.216 3.789 4.983 -0.536 B01 BVR 1 BVR C01 C1 C 0 1 N N N -18.860 18.567 -4.331 3.235 -1.913 2.151 C01 BVR 2 BVR C02 C2 C 0 1 N N N -16.714 18.203 -5.375 1.887 -1.900 0.002 C02 BVR 3 BVR C03 C3 C 0 1 N N R -15.550 19.041 -4.863 0.862 -0.830 0.382 C03 BVR 4 BVR C04 C4 C 0 1 N N S -15.170 20.210 -5.850 -0.477 -1.145 -0.288 C04 BVR 5 BVR C05 C5 C 0 1 N N N -14.655 22.317 -4.730 -2.793 -0.526 0.146 C05 BVR 6 BVR C06 C6 C 0 1 N N R -13.713 24.355 -3.765 -5.109 -0.079 0.512 C06 BVR 7 BVR C07 C7 C 0 1 N N N -13.064 24.652 -2.419 -5.521 -0.731 1.844 C07 BVR 8 BVR C08 C8 C 0 1 N N R -11.397 25.143 -3.962 -7.202 0.796 1.358 C08 BVR 9 BVR C09 C9 C 0 1 N N S -12.765 25.150 -4.693 -6.048 1.138 0.365 C09 BVR 10 BVR C10 C10 C 0 1 N N N -12.432 24.506 -6.034 -5.386 2.361 1.037 C10 BVR 11 BVR C11 C11 C 0 1 N N N -11.188 23.656 -5.765 -6.454 2.893 2.011 C11 BVR 12 BVR C12 C12 C 0 1 N N N -14.487 19.718 -7.150 -0.325 -1.038 -1.806 C12 BVR 13 BVR C13 C13 C 0 1 Y N N -14.093 20.840 -8.006 -1.608 -1.466 -2.471 C13 BVR 14 BVR C14 C14 C 0 1 Y N N -15.087 21.571 -8.683 -2.594 -0.534 -2.736 C14 BVR 15 BVR C15 C15 C 0 1 Y N N -14.752 22.672 -9.466 -3.770 -0.927 -3.345 C15 BVR 16 BVR C16 C16 C 0 1 Y N N -13.423 23.081 -9.604 -3.961 -2.252 -3.690 C16 BVR 17 BVR C17 C17 C 0 1 Y N N -12.420 22.371 -8.930 -2.975 -3.184 -3.425 C17 BVR 18 BVR C18 C18 C 0 1 Y N N -12.760 21.264 -8.141 -1.796 -2.790 -2.821 C18 BVR 19 BVR C19 C19 C 0 1 Y N N -19.702 17.928 -7.330 4.264 0.680 -0.231 C19 BVR 20 BVR C20 C20 C 0 1 Y N N -21.057 17.960 -7.026 4.727 1.498 0.784 C20 BVR 21 BVR C21 C21 C 0 1 Y N N -21.920 16.948 -7.317 4.580 2.866 0.694 C21 BVR 22 BVR C22 C22 C 0 1 Y N N -21.510 15.793 -7.935 3.961 3.426 -0.426 C22 BVR 23 BVR C23 C23 C 0 1 Y N N -20.123 15.695 -8.250 3.496 2.595 -1.447 C23 BVR 24 BVR C24 C24 C 0 1 Y N N -19.268 16.747 -7.948 3.655 1.228 -1.346 C24 BVR 25 BVR C25 C25 C 0 1 N N N -18.612 19.231 -2.986 3.572 -3.388 2.379 C25 BVR 26 BVR C26 C26 C 0 1 N N N -18.645 20.744 -3.114 4.966 -3.684 1.823 C26 BVR 27 BVR C27 C27 C 0 1 N N N -19.668 18.797 -1.999 3.545 -3.691 3.878 C27 BVR 28 BVR N01 N1 N 0 1 N N N -17.978 18.852 -5.424 3.143 -1.649 0.713 N01 BVR 29 BVR N02 N2 N 0 1 N N N -14.332 21.083 -5.148 -1.489 -0.189 0.170 N02 BVR 30 BVR O01 O1 O 0 1 N N N -15.747 22.873 -4.843 -3.131 -1.622 -0.256 O01 BVR 31 BVR O02 O2 O 0 1 N N N -13.617 22.985 -4.095 -3.723 0.352 0.567 O02 BVR 32 BVR O03 O3 O 0 1 N N N -11.641 24.608 -2.658 -6.543 0.093 2.427 O03 BVR 33 BVR O04 O4 O 0 1 N N N -10.519 24.255 -4.645 -7.628 2.083 1.844 O04 BVR 34 BVR O05 O5 O 0 1 N N N -14.435 18.197 -4.665 1.324 0.450 -0.055 O05 BVR 35 BVR O06 O6 O 0 1 N N N -17.637 19.354 -7.843 4.362 -1.576 -1.431 O06 BVR 36 BVR O07 O7 O 0 1 N N N -19.493 20.387 -6.657 5.584 -1.288 0.730 O07 BVR 37 BVR O08 O8 O 0 1 N N N -23.842 14.769 -7.883 3.159 5.548 -1.676 O08 BVR 38 BVR O09 O9 O 0 1 N N N -22.045 13.588 -8.765 4.208 5.735 0.397 O09 BVR 39 BVR S01 S1 S 0 1 N N N -18.664 19.267 -6.873 4.458 -1.067 -0.108 S01 BVR 40 BVR H1 H1 H 0 1 N N N -19.872 18.856 -4.651 2.281 -1.680 2.625 H1 BVR 41 BVR H2 H2 H 0 1 N N N -18.825 17.480 -4.164 4.017 -1.290 2.586 H2 BVR 42 BVR H3 H3 H 0 1 N N N -16.812 17.326 -4.718 1.504 -2.883 0.276 H3 BVR 43 BVR H4 H4 H 0 1 N N N -16.467 17.871 -6.394 2.065 -1.866 -1.073 H4 BVR 44 BVR H5 H5 H 0 1 N N N -15.847 19.496 -3.906 0.733 -0.819 1.465 H5 BVR 45 BVR H6 H6 H 0 1 N N N -16.100 20.726 -6.130 -0.786 -2.156 -0.024 H6 BVR 46 BVR H7 H7 H 0 1 N N N -14.740 24.746 -3.815 -5.258 -0.775 -0.314 H7 BVR 47 BVR H8 H8 H 0 1 N N N -13.363 25.648 -2.060 -5.912 -1.732 1.661 H8 BVR 48 BVR H9 H9 H 0 1 N N N -13.353 23.893 -1.677 -4.661 -0.785 2.512 H9 BVR 49 BVR H10 H10 H 0 1 N N N -10.991 26.164 -3.914 -8.004 0.217 0.899 H10 BVR 50 BVR H11 H11 H 0 1 N N N -13.127 26.180 -4.829 -6.381 1.313 -0.658 H11 BVR 51 BVR H12 H12 H 0 1 N N N -12.219 25.276 -6.790 -4.492 2.058 1.582 H12 BVR 52 BVR H13 H13 H 0 1 N N N -13.265 23.875 -6.378 -5.141 3.118 0.292 H13 BVR 53 BVR H14 H14 H 0 1 N N N -11.479 22.622 -5.526 -6.093 2.814 3.036 H14 BVR 54 BVR H15 H15 H 0 1 N N N -10.529 23.657 -6.646 -6.685 3.932 1.776 H15 BVR 55 BVR H16 H16 H 0 1 N N N -15.189 19.076 -7.702 -0.102 -0.005 -2.077 H16 BVR 56 BVR H17 H17 H 0 1 N N N -13.591 19.138 -6.886 0.489 -1.683 -2.136 H17 BVR 57 BVR H18 H18 H 0 1 N N N -16.122 21.274 -8.594 -2.445 0.501 -2.467 H18 BVR 58 BVR H19 H19 H 0 1 N N N -15.532 23.219 -9.975 -4.541 -0.199 -3.552 H19 BVR 59 BVR H20 H20 H 0 1 N N N -13.172 23.931 -10.221 -4.881 -2.560 -4.165 H20 BVR 60 BVR H21 H21 H 0 1 N N N -11.388 22.676 -9.019 -3.125 -4.220 -3.694 H21 BVR 61 BVR H22 H22 H 0 1 N N N -11.980 20.724 -7.625 -1.026 -3.518 -2.614 H22 BVR 62 BVR H23 H23 H 0 1 N N N -21.448 18.837 -6.531 5.205 1.063 1.650 H23 BVR 63 BVR H24 H24 H 0 1 N N N -22.961 17.058 -7.053 4.941 3.503 1.488 H24 BVR 64 BVR H25 H25 H 0 1 N N N -19.738 14.804 -8.723 3.020 3.022 -2.318 H25 BVR 65 BVR H26 H26 H 0 1 N N N -18.222 16.651 -8.201 3.296 0.584 -2.135 H26 BVR 66 BVR H27 H27 H 0 1 N N N -17.623 18.925 -2.613 2.837 -4.011 1.869 H27 BVR 67 BVR H28 H28 H 0 1 N N N -18.463 21.200 -2.130 5.206 -4.735 1.985 H28 BVR 68 BVR H29 H29 H 0 1 N N N -17.865 21.069 -3.818 4.984 -3.468 0.755 H29 BVR 69 BVR H30 H30 H 0 1 N N N -19.631 21.059 -3.487 5.700 -3.061 2.333 H30 BVR 70 BVR H31 H31 H 0 1 N N N -19.484 19.280 -1.028 2.552 -3.480 4.275 H31 BVR 71 BVR H32 H32 H 0 1 N N N -20.661 19.090 -2.372 3.785 -4.742 4.040 H32 BVR 72 BVR H33 H33 H 0 1 N N N -19.630 17.704 -1.878 4.280 -3.068 4.388 H33 BVR 73 BVR H34 H34 H 0 1 N N N -13.410 20.759 -4.939 -1.220 0.686 0.492 H34 BVR 74 BVR H35 H35 H 0 1 N N N -14.670 17.495 -4.070 1.396 0.535 -1.016 H35 BVR 75 BVR H36 H36 H 0 1 N N N -24.272 13.952 -8.108 3.076 6.511 -1.699 H36 BVR 76 # 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 BVR C16 C15 DOUB Y N 1 BVR C16 C17 SING Y N 2 BVR C15 C14 SING Y N 3 BVR C17 C18 DOUB Y N 4 BVR O09 B01 DOUB N N 5 BVR C14 C13 DOUB Y N 6 BVR C23 C24 DOUB Y N 7 BVR C23 C22 SING Y N 8 BVR B01 C22 SING N N 9 BVR B01 O08 SING N N 10 BVR C18 C13 SING Y N 11 BVR C13 C12 SING N N 12 BVR C24 C19 SING Y N 13 BVR C22 C21 DOUB Y N 14 BVR O06 S01 DOUB N N 15 BVR C19 C20 DOUB Y N 16 BVR C19 S01 SING N N 17 BVR C21 C20 SING Y N 18 BVR C12 C04 SING N N 19 BVR S01 O07 DOUB N N 20 BVR S01 N01 SING N N 21 BVR C10 C11 SING N N 22 BVR C10 C09 SING N N 23 BVR C04 N02 SING N N 24 BVR C04 C03 SING N N 25 BVR C11 O04 SING N N 26 BVR N01 C02 SING N N 27 BVR N01 C01 SING N N 28 BVR C02 C03 SING N N 29 BVR N02 C05 SING N N 30 BVR C03 O05 SING N N 31 BVR O01 C05 DOUB N N 32 BVR C05 O02 SING N N 33 BVR C09 C08 SING N N 34 BVR C09 C06 SING N N 35 BVR O04 C08 SING N N 36 BVR C01 C25 SING N N 37 BVR O02 C06 SING N N 38 BVR C08 O03 SING N N 39 BVR C06 C07 SING N N 40 BVR C26 C25 SING N N 41 BVR C25 C27 SING N N 42 BVR O03 C07 SING N N 43 BVR C01 H1 SING N N 44 BVR C01 H2 SING N N 45 BVR C02 H3 SING N N 46 BVR C02 H4 SING N N 47 BVR C03 H5 SING N N 48 BVR C04 H6 SING N N 49 BVR C06 H7 SING N N 50 BVR C07 H8 SING N N 51 BVR C07 H9 SING N N 52 BVR C08 H10 SING N N 53 BVR C09 H11 SING N N 54 BVR C10 H12 SING N N 55 BVR C10 H13 SING N N 56 BVR C11 H14 SING N N 57 BVR C11 H15 SING N N 58 BVR C12 H16 SING N N 59 BVR C12 H17 SING N N 60 BVR C14 H18 SING N N 61 BVR C15 H19 SING N N 62 BVR C16 H20 SING N N 63 BVR C17 H21 SING N N 64 BVR C18 H22 SING N N 65 BVR C20 H23 SING N N 66 BVR C21 H24 SING N N 67 BVR C23 H25 SING N N 68 BVR C24 H26 SING N N 69 BVR C25 H27 SING N N 70 BVR C26 H28 SING N N 71 BVR C26 H29 SING N N 72 BVR C26 H30 SING N N 73 BVR C27 H31 SING N N 74 BVR C27 H32 SING N N 75 BVR C27 H33 SING N N 76 BVR N02 H34 SING N N 77 BVR O05 H35 SING N N 78 BVR O08 H36 SING N N 79 # 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 BVR InChI InChI 1.03 "InChI=1S/C27H36BN2O9S/c1-18(2)15-30(40(35,36)21-10-8-20(9-11-21)28(33)34)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)39-25-17-38-26-22(25)12-13-37-26/h3-11,18,22-26,31,33H,12-17H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1" BVR InChIKey InChI 1.03 QKKZROKMILDVQY-HEXNFIEUSA-N BVR SMILES_CANONICAL CACTVS 3.385 "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[B](O)=O" BVR SMILES CACTVS 3.385 "CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)[B](O)=O" BVR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(=O)(c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)CC(C)C)O" BVR SMILES "OpenEye OEToolkits" 2.0.6 "B(=O)(c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(C(Cc2ccccc2)NC(=O)OC3COC4C3CCO4)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 BVR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-[[(2~{R},3~{S})-3-[[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-oxidanyl-4-phenyl-butyl]-(2-methylpropyl)sulfamoyl]phenyl]-oxidanyl-oxidanylidene-boron" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BVR "Create component" 2018-01-26 RCSB BVR "Initial release" 2018-12-05 RCSB #