data_NBF # _chem_comp.id NBF _chem_comp.name "[(2-ETHOXY-1-NAPHTHOYL)AMINO]METHYLBORONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 B N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-02-24 _chem_comp.pdbx_modified_date 2011-06-04 _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 273.092 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NBF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1NY0 _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 NBF C25 C25 C 0 1 N N N 12.637 13.938 38.377 4.069 -0.126 1.977 C25 NBF 1 NBF C24 C24 C 0 1 N N N 11.701 12.856 37.791 3.369 -0.016 0.621 C24 NBF 2 NBF O23 O23 O 0 1 N N N 12.223 12.233 36.592 1.959 -0.172 0.799 O23 NBF 3 NBF C15 C15 C 0 1 Y N N 13.579 11.977 36.420 1.395 -0.066 -0.428 C15 NBF 4 NBF C13 C13 C 0 1 Y N N 14.220 10.863 37.113 0.012 -0.184 -0.568 C13 NBF 5 NBF C11 C11 C 0 1 N N N 13.399 9.965 38.027 -0.843 -0.422 0.602 C11 NBF 6 NBF O12 O12 O 0 1 N N N 13.603 9.917 39.246 -1.100 -1.560 0.947 O12 NBF 7 NBF N10 N10 N 0 1 N N N 12.469 9.261 37.392 -1.345 0.620 1.294 N10 NBF 8 NBF C7 C7 C 0 1 N N N 11.549 8.323 38.017 -2.198 0.383 2.461 C7 NBF 9 NBF B B B 0 1 N N N 10.755 7.844 36.722 -1.307 0.294 3.751 B NBF 10 NBF O1 O1 O 0 1 N N N 11.681 7.226 35.717 -1.911 0.067 5.016 O1 NBF 11 NBF O2 O2 O 0 1 N N N 10.030 8.973 36.072 0.101 0.440 3.652 O2 NBF 12 NBF C14 C14 C 0 1 Y N N 15.628 10.620 36.915 -0.567 -0.059 -1.905 C14 NBF 13 NBF C16 C16 C 0 1 Y N N 16.391 11.494 36.025 0.293 0.165 -3.006 C16 NBF 14 NBF C18 C18 C 0 1 Y N N 17.779 11.264 35.824 -0.256 0.282 -4.293 C18 NBF 15 NBF C20 C20 C 0 1 Y N N 18.440 10.172 36.497 -1.604 0.177 -4.462 C20 NBF 16 NBF C22 C22 C 0 1 Y N N 17.703 9.309 37.370 -2.447 -0.043 -3.377 C22 NBF 17 NBF C17 C17 C 0 1 Y N N 16.299 9.526 37.583 -1.947 -0.161 -2.114 C17 NBF 18 NBF C19 C19 C 0 1 Y N N 15.745 12.579 35.354 1.680 0.268 -2.793 C19 NBF 19 NBF C21 C21 C 0 1 Y N N 14.350 12.821 35.548 2.202 0.155 -1.545 C21 NBF 20 NBF H251 1H25 H 0 0 N N N 12.884 14.706 37.608 5.144 -0.007 1.841 H251 NBF 21 NBF H252 2H25 H 0 0 N N N 12.235 14.418 39.300 3.698 0.652 2.642 H252 NBF 22 NBF H253 3H25 H 0 0 N N N 13.656 13.524 38.558 3.864 -1.104 2.413 H253 NBF 23 NBF H241 1H24 H 0 0 N N N 10.682 13.270 37.610 3.574 0.961 0.185 H241 NBF 24 NBF H242 2H24 H 0 0 N N N 11.454 12.088 38.561 3.740 -0.796 -0.043 H242 NBF 25 NBF H10 H10 H 0 1 N N N 12.461 9.447 36.389 -1.140 1.527 1.019 H10 NBF 26 NBF H71 1H7 H 0 1 N N N 10.930 8.725 38.853 -2.907 1.204 2.565 H71 NBF 27 NBF H72 2H7 H 0 1 N N N 12.012 7.519 38.636 -2.742 -0.552 2.329 H72 NBF 28 NBF HO1 HO1 H 0 1 N N N 11.207 6.940 34.945 -1.196 0.047 5.667 HO1 NBF 29 NBF HO2 HO2 H 0 1 N N N 9.556 8.687 35.300 0.302 0.584 2.717 HO2 NBF 30 NBF H18 H18 H 0 1 N N N 18.341 11.930 35.148 0.385 0.454 -5.144 H18 NBF 31 NBF H20 H20 H 0 1 N N N 19.518 9.996 36.343 -2.024 0.268 -5.453 H20 NBF 32 NBF H22 H22 H 0 1 N N N 18.217 8.476 37.879 -3.513 -0.121 -3.538 H22 NBF 33 NBF H17 H17 H 0 1 N N N 15.739 8.856 38.256 -2.611 -0.332 -1.280 H17 NBF 34 NBF H19 H19 H 0 1 N N N 16.326 13.233 34.683 2.337 0.440 -3.633 H19 NBF 35 NBF H21 H21 H 0 1 N N N 13.867 13.662 35.023 3.271 0.240 -1.413 H21 NBF 36 # 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 NBF C25 C24 SING N N 1 NBF C25 H251 SING N N 2 NBF C25 H252 SING N N 3 NBF C25 H253 SING N N 4 NBF C24 O23 SING N N 5 NBF C24 H241 SING N N 6 NBF C24 H242 SING N N 7 NBF O23 C15 SING N N 8 NBF C15 C13 DOUB Y N 9 NBF C15 C21 SING Y N 10 NBF C13 C11 SING N N 11 NBF C13 C14 SING Y N 12 NBF C11 O12 DOUB N N 13 NBF C11 N10 SING N N 14 NBF N10 C7 SING N N 15 NBF N10 H10 SING N N 16 NBF C7 B SING N N 17 NBF C7 H71 SING N N 18 NBF C7 H72 SING N N 19 NBF B O1 SING N N 20 NBF B O2 SING N N 21 NBF O1 HO1 SING N N 22 NBF O2 HO2 SING N N 23 NBF C14 C16 DOUB Y N 24 NBF C14 C17 SING Y N 25 NBF C16 C18 SING Y N 26 NBF C16 C19 SING Y N 27 NBF C18 C20 DOUB Y N 28 NBF C18 H18 SING N N 29 NBF C20 C22 SING Y N 30 NBF C20 H20 SING N N 31 NBF C22 C17 DOUB Y N 32 NBF C22 H22 SING N N 33 NBF C17 H17 SING N N 34 NBF C19 C21 DOUB Y N 35 NBF C19 H19 SING N N 36 NBF C21 H21 SING N N 37 # 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 NBF SMILES ACDLabs 10.04 "O=C(c1c2c(ccc1OCC)cccc2)NCB(O)O" NBF SMILES_CANONICAL CACTVS 3.341 "CCOc1ccc2ccccc2c1C(=O)NCB(O)O" NBF SMILES CACTVS 3.341 "CCOc1ccc2ccccc2c1C(=O)NCB(O)O" NBF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B(CNC(=O)c1c2ccccc2ccc1OCC)(O)O" NBF SMILES "OpenEye OEToolkits" 1.5.0 "B(CNC(=O)c1c2ccccc2ccc1OCC)(O)O" NBF InChI InChI 1.03 "InChI=1S/C14H16BNO4/c1-2-20-12-8-7-10-5-3-4-6-11(10)13(12)14(17)16-9-15(18)19/h3-8,18-19H,2,9H2,1H3,(H,16,17)" NBF InChIKey InChI 1.03 VGXJNGVFESCMME-UHFFFAOYSA-N # 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 NBF "SYSTEMATIC NAME" ACDLabs 10.04 "({[(2-ethoxynaphthalen-1-yl)carbonyl]amino}methyl)boronic acid" NBF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2-ethoxynaphthalen-1-yl)carbonylamino]methylboronic 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 NBF "Create component" 2003-02-24 RCSB NBF "Modify descriptor" 2011-06-04 RCSB #