data_BVZ # _chem_comp.id BVZ _chem_comp.name "[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 B N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2017-10-19 _chem_comp.pdbx_modified_date 2019-10-18 _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 442.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BVZ _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 6ERT _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 BVZ C11 C1 C 0 1 Y N N 11.912 9.244 6.949 -5.245 2.585 -0.110 C11 BVZ 1 BVZ C12 C2 C 0 1 Y N N 10.685 9.830 7.079 -4.152 1.774 -0.134 C12 BVZ 2 BVZ C13 C3 C 0 1 Y N N 10.582 11.242 7.047 -4.346 0.380 -0.150 C13 BVZ 3 BVZ C15 C4 C 0 1 N N N 5.880 13.163 7.642 -0.128 -2.112 -0.939 C15 BVZ 4 BVZ O01 O1 O 0 1 N N N 7.086 10.814 6.476 -1.331 0.439 -1.527 O01 BVZ 5 BVZ S02 S1 S 0 1 N N N 7.824 11.219 7.635 -1.615 0.067 -0.185 S02 BVZ 6 BVZ O03 O2 O 0 1 N N N 8.125 10.281 8.656 -1.500 0.963 0.911 O03 BVZ 7 BVZ C04 C5 C 0 1 Y N N 9.358 11.982 7.178 -3.275 -0.524 -0.174 C04 BVZ 8 BVZ C05 C6 C 0 1 Y N N 9.340 13.346 7.062 -3.527 -1.862 -0.187 C05 BVZ 9 BVZ C06 C7 C 0 1 Y N N 10.517 14.047 6.848 -4.834 -2.347 -0.178 C06 BVZ 10 BVZ C07 C8 C 0 1 Y N N 11.715 13.393 6.758 -5.899 -1.498 -0.155 C07 BVZ 11 BVZ C08 C9 C 0 1 Y N N 11.779 11.979 6.848 -5.678 -0.112 -0.140 C08 BVZ 12 BVZ C09 C10 C 0 1 Y N N 12.987 11.243 6.744 -6.735 0.812 -0.116 C09 BVZ 13 BVZ N10 N1 N 0 1 Y N N 13.060 9.921 6.792 -6.479 2.099 -0.096 N10 BVZ 14 BVZ N14 N2 N 0 1 N N N 6.931 12.393 8.342 -0.634 -1.222 0.160 N14 BVZ 15 BVZ C16 C11 C 0 1 N N N 4.513 13.232 8.296 1.318 -1.888 -1.042 C16 BVZ 16 BVZ C17 C12 C 0 1 N N N 4.527 13.593 9.765 2.084 -2.165 0.247 C17 BVZ 17 BVZ N18 N3 N 0 1 N N N 4.964 12.495 10.645 2.106 -0.913 0.956 N18 BVZ 18 BVZ C19 C13 C 0 1 N N N 4.415 12.659 11.999 3.435 -0.652 1.524 C19 BVZ 19 BVZ C20 C14 C 0 1 Y N N 2.982 12.217 12.165 4.427 -0.449 0.407 C20 BVZ 20 BVZ C21 C15 C 0 1 Y N N 2.091 13.127 12.730 5.242 -1.492 0.008 C21 BVZ 21 BVZ C22 C16 C 0 1 Y N N 0.794 12.748 13.020 6.152 -1.305 -1.016 C22 BVZ 22 BVZ C23 C17 C 0 1 Y N N 0.373 11.469 12.727 6.246 -0.076 -1.642 C23 BVZ 23 BVZ C24 C18 C 0 1 Y N N 1.249 10.561 12.145 5.430 0.967 -1.243 C24 BVZ 24 BVZ C25 C19 C 0 1 Y N N 2.575 10.900 11.853 4.517 0.779 -0.222 C25 BVZ 25 BVZ B26 B1 B -1 1 N N N 3.534 9.798 11.193 3.599 1.952 0.226 B26 BVZ 26 BVZ O27 O3 O 0 1 N N N 2.911 8.404 11.154 2.596 1.469 1.019 O27 BVZ 27 BVZ O28 O4 O 0 1 N N N 3.941 10.130 9.800 4.336 2.864 0.929 O28 BVZ 28 BVZ C30 C20 C 0 1 N N N 6.507 12.458 10.813 1.055 -0.848 2.009 C30 BVZ 29 BVZ C31 C21 C 0 1 N N N 7.378 12.848 9.671 -0.253 -1.508 1.515 C31 BVZ 30 BVZ H36 H1 H 0 1 N N N 11.961 8.165 6.974 -5.103 3.656 -0.098 H36 BVZ 31 BVZ H37 H2 H 0 1 N N N 9.801 9.222 7.205 -3.156 2.191 -0.141 H37 BVZ 32 BVZ H38 H3 H 0 1 N N N 5.748 12.712 6.647 -0.326 -3.156 -0.694 H38 BVZ 33 BVZ H39 H4 H 0 1 N N N 6.245 14.195 7.531 -0.612 -1.853 -1.881 H39 BVZ 34 BVZ H32 H5 H 0 1 N N N 8.404 13.879 7.138 -2.702 -2.559 -0.206 H32 BVZ 35 BVZ H33 H6 H 0 1 N N N 10.488 15.122 6.751 -5.005 -3.413 -0.189 H33 BVZ 36 BVZ H34 H7 H 0 1 N N N 12.623 13.960 6.617 -6.906 -1.888 -0.149 H34 BVZ 37 BVZ H35 H8 H 0 1 N N N 13.906 11.796 6.618 -7.757 0.463 -0.104 H35 BVZ 38 BVZ H40 H9 H 0 1 N N N 3.917 13.988 7.764 1.714 -2.532 -1.827 H40 BVZ 39 BVZ H41 H10 H 0 1 N N N 4.034 12.247 8.191 1.488 -0.850 -1.330 H41 BVZ 40 BVZ H43 H11 H 0 1 N N N 5.211 14.443 9.906 1.568 -2.923 0.836 H43 BVZ 41 BVZ H42 H12 H 0 1 N N N 3.509 13.888 10.059 3.100 -2.488 0.020 H42 BVZ 42 BVZ H45 H14 H 0 1 N N N 5.035 12.072 12.692 3.397 0.244 2.143 H45 BVZ 43 BVZ H44 H15 H 0 1 N N N 4.476 13.725 12.265 3.743 -1.502 2.133 H44 BVZ 44 BVZ H46 H16 H 0 1 N N N 2.416 14.135 12.943 5.169 -2.452 0.497 H46 BVZ 45 BVZ H47 H17 H 0 1 N N N 0.113 13.452 13.475 6.789 -2.120 -1.327 H47 BVZ 46 BVZ H48 H18 H 0 1 N N N -0.641 11.171 12.950 6.956 0.069 -2.442 H48 BVZ 47 BVZ H49 H19 H 0 1 N N N 0.897 9.567 11.912 5.504 1.927 -1.731 H49 BVZ 48 BVZ H50 H20 H 0 1 N N N 2.637 8.155 12.029 1.911 0.986 0.536 H50 BVZ 49 BVZ H53 H22 H 0 1 N N N 6.775 11.426 11.082 1.406 -1.370 2.899 H53 BVZ 50 BVZ H54 H23 H 0 1 N N N 6.754 13.130 11.648 0.859 0.195 2.257 H54 BVZ 51 BVZ H2 H24 H 0 1 N N N 8.380 12.431 9.852 -1.063 -1.187 2.170 H2 BVZ 52 BVZ H3 H25 H 0 1 N N N 7.437 13.946 9.650 -0.148 -2.588 1.618 H3 BVZ 53 BVZ OXT OXT O 0 1 N Y N 4.932 9.609 11.758 3.059 2.555 -0.875 OXT BVZ 54 BVZ H1 H27 H 0 1 N N N 4.335 10.994 9.782 5.068 3.249 0.427 H1 BVZ 55 BVZ H4 H26 H 0 1 N N N 4.874 9.382 12.679 2.474 3.297 -0.670 H4 BVZ 56 # # 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 BVZ O01 S02 DOUB N N 1 BVZ C09 N10 DOUB Y N 2 BVZ C09 C08 SING Y N 3 BVZ C07 C06 DOUB Y N 4 BVZ C07 C08 SING Y N 5 BVZ N10 C11 SING Y N 6 BVZ C06 C05 SING Y N 7 BVZ C08 C13 DOUB Y N 8 BVZ C11 C12 DOUB Y N 9 BVZ C13 C12 SING Y N 10 BVZ C13 C04 SING Y N 11 BVZ C05 C04 DOUB Y N 12 BVZ C04 S02 SING N N 13 BVZ S02 N14 SING N N 14 BVZ S02 O03 DOUB N N 15 BVZ C15 C16 SING N N 16 BVZ C15 N14 SING N N 17 BVZ C16 C17 SING N N 18 BVZ N14 C31 SING N N 19 BVZ C31 C30 SING N N 20 BVZ C17 N18 SING N N 21 BVZ O28 B26 SING N N 22 BVZ N18 C30 SING N N 23 BVZ N18 C19 SING N N 24 BVZ O27 B26 SING N N 25 BVZ B26 C25 SING N N 26 BVZ C25 C24 DOUB Y N 27 BVZ C25 C20 SING Y N 28 BVZ C19 C20 SING N N 29 BVZ C24 C23 SING Y N 30 BVZ C20 C21 DOUB Y N 31 BVZ C23 C22 DOUB Y N 32 BVZ C21 C22 SING Y N 33 BVZ C11 H36 SING N N 34 BVZ C12 H37 SING N N 35 BVZ C15 H38 SING N N 36 BVZ C15 H39 SING N N 37 BVZ C05 H32 SING N N 38 BVZ C06 H33 SING N N 39 BVZ C07 H34 SING N N 40 BVZ C09 H35 SING N N 41 BVZ C16 H40 SING N N 42 BVZ C16 H41 SING N N 43 BVZ C17 H43 SING N N 44 BVZ C17 H42 SING N N 45 BVZ C19 H45 SING N N 46 BVZ C19 H44 SING N N 47 BVZ C21 H46 SING N N 48 BVZ C22 H47 SING N N 49 BVZ C23 H48 SING N N 50 BVZ C24 H49 SING N N 51 BVZ O27 H50 SING N N 52 BVZ C30 H53 SING N N 53 BVZ C30 H54 SING N N 54 BVZ C31 H2 SING N N 55 BVZ C31 H3 SING N N 56 BVZ B26 OXT SING N N 57 BVZ O28 H1 SING N N 58 BVZ OXT H4 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 BVZ InChI InChI 1.03 "InChI=1S/C21H25BN3O5S/c26-22(27,28)20-7-2-1-5-18(20)16-24-11-4-12-25(14-13-24)31(29,30)21-8-3-6-17-15-23-10-9-19(17)21/h1-3,5-10,15,26-28H,4,11-14,16H2/q-1" BVZ InChIKey InChI 1.03 YYSAOPAIYRFUMM-UHFFFAOYSA-N BVZ SMILES_CANONICAL CACTVS 3.385 "O[B-](O)(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34" BVZ SMILES CACTVS 3.385 "O[B-](O)(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34" BVZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[B-](c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)(O)O" BVZ SMILES "OpenEye OEToolkits" 2.0.7 "[B-](c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)(O)O" # _pdbx_chem_comp_identifier.comp_id BVZ _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 "[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BVZ "Create component" 2017-10-19 EBI BVZ "Initial release" 2018-10-31 RCSB BVZ "Other modification" 2019-10-18 PDBE ##