data_JW3 # _chem_comp.id JW3 _chem_comp.name "(3-{[(furan-2-yl)methyl]carbamoyl}phenyl)boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 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 2016-09-28 _chem_comp.pdbx_modified_date 2017-01-06 _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 245.039 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JW3 _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 5TG7 _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 JW3 O19 O1 O 0 1 N N N 1.692 31.321 -17.934 -0.093 -2.062 -0.002 O19 JW3 1 JW3 C10 C1 C 0 1 N N N 2.807 31.373 -17.399 -0.246 -0.856 -0.005 C10 JW3 2 JW3 C6 C2 C 0 1 Y N N 2.661 31.288 -15.896 0.931 0.038 -0.003 C6 JW3 3 JW3 C5 C3 C 0 1 Y N N 1.446 30.720 -15.330 2.217 -0.499 0.001 C5 JW3 4 JW3 C4 C4 C 0 1 Y N N 1.199 30.640 -13.926 3.319 0.350 0.002 C4 JW3 5 JW3 B7 B1 B 0 1 N N N -0.111 30.068 -13.250 4.771 -0.247 0.007 B7 JW3 6 JW3 O9 O2 O 0 1 N N N -0.305 30.556 -11.843 4.960 -1.655 0.011 O9 JW3 7 JW3 O8 O3 O 0 1 N N N -1.369 30.074 -14.075 5.896 0.620 0.008 O8 JW3 8 JW3 C3 C5 C 0 1 Y N N 2.228 31.185 -13.129 3.132 1.732 -0.002 C3 JW3 9 JW3 C2 C6 C 0 1 Y N N 3.393 31.793 -13.699 1.856 2.260 -0.007 C2 JW3 10 JW3 C1 C7 C 0 1 Y N N 3.652 31.855 -15.075 0.757 1.425 -0.013 C1 JW3 11 JW3 N11 N1 N 0 1 N N N 3.971 31.601 -18.082 -1.489 -0.335 -0.015 N11 JW3 12 JW3 C12 C8 C 0 1 N N N 3.953 31.726 -19.548 -2.655 -1.221 -0.022 C12 JW3 13 JW3 C13 C9 C 0 1 Y N N 5.134 32.259 -20.358 -3.915 -0.394 -0.033 C13 JW3 14 JW3 O18 O4 O 0 1 Y N N 5.089 33.534 -20.952 -4.579 0.039 1.051 O18 JW3 15 JW3 C15 C10 C 0 1 Y N N 5.676 33.479 -22.211 -5.654 0.746 0.664 C15 JW3 16 JW3 C16 C11 C 0 1 Y N N 6.111 32.172 -22.415 -5.685 0.771 -0.680 C16 JW3 17 JW3 C17 C12 C 0 1 Y N N 5.792 31.426 -21.284 -4.561 0.041 -1.130 C17 JW3 18 JW3 H1 H1 H 0 1 N N N 0.694 30.340 -16.006 2.357 -1.570 0.005 H1 JW3 19 JW3 H2 H2 H 0 1 N N N 0.524 30.526 -11.380 5.888 -1.927 0.014 H2 JW3 20 JW3 H3 H3 H 0 1 N N N -2.084 29.709 -13.566 6.747 0.161 0.011 H3 JW3 21 JW3 H4 H4 H 0 1 N N N 2.134 31.142 -12.054 3.988 2.391 -0.001 H4 JW3 22 JW3 H5 H5 H 0 1 N N N 4.116 32.231 -13.027 1.717 3.331 -0.010 H5 JW3 23 JW3 H6 H6 H 0 1 N N N 4.548 32.306 -15.476 -0.238 1.843 -0.021 H6 JW3 24 JW3 H7 H7 H 0 1 N N N 3.104 32.384 -19.784 -2.627 -1.852 -0.911 H7 JW3 25 JW3 H8 H8 H 0 1 N N N 5.776 34.301 -22.905 -6.371 1.215 1.321 H8 JW3 26 JW3 H9 H9 H 0 1 N N N 6.610 31.801 -23.298 -6.424 1.259 -1.298 H9 JW3 27 JW3 H10 H10 H 0 1 N N N 6.013 30.379 -21.140 -4.279 -0.140 -2.157 H10 JW3 28 JW3 H11 H11 H 0 1 N N N 4.834 31.683 -17.584 -1.611 0.627 -0.017 H11 JW3 29 JW3 H12 H12 H 0 1 N N N 3.753 30.716 -19.935 -2.640 -1.849 0.869 H12 JW3 30 # 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 JW3 C16 C15 DOUB Y N 1 JW3 C16 C17 SING Y N 2 JW3 C15 O18 SING Y N 3 JW3 C17 C13 DOUB Y N 4 JW3 O18 C13 SING Y N 5 JW3 C13 C12 SING N N 6 JW3 C12 N11 SING N N 7 JW3 N11 C10 SING N N 8 JW3 O19 C10 DOUB N N 9 JW3 C10 C6 SING N N 10 JW3 C6 C5 DOUB Y N 11 JW3 C6 C1 SING Y N 12 JW3 C5 C4 SING Y N 13 JW3 C1 C2 DOUB Y N 14 JW3 O8 B7 SING N N 15 JW3 C4 B7 SING N N 16 JW3 C4 C3 DOUB Y N 17 JW3 C2 C3 SING Y N 18 JW3 B7 O9 SING N N 19 JW3 C5 H1 SING N N 20 JW3 O9 H2 SING N N 21 JW3 O8 H3 SING N N 22 JW3 C3 H4 SING N N 23 JW3 C2 H5 SING N N 24 JW3 C1 H6 SING N N 25 JW3 C12 H7 SING N N 26 JW3 C15 H8 SING N N 27 JW3 C16 H9 SING N N 28 JW3 C17 H10 SING N N 29 JW3 N11 H11 SING N N 30 JW3 C12 H12 SING N N 31 # 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 JW3 SMILES ACDLabs 12.01 "O=C(c1cc(B(O)O)ccc1)NCc2occc2" JW3 InChI InChI 1.03 "InChI=1S/C12H12BNO4/c15-12(14-8-11-5-2-6-18-11)9-3-1-4-10(7-9)13(16)17/h1-7,16-17H,8H2,(H,14,15)" JW3 InChIKey InChI 1.03 BYRIHRGFMYXTLC-UHFFFAOYSA-N JW3 SMILES_CANONICAL CACTVS 3.385 "OB(O)c1cccc(c1)C(=O)NCc2occc2" JW3 SMILES CACTVS 3.385 "OB(O)c1cccc(c1)C(=O)NCc2occc2" JW3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(c1cccc(c1)C(=O)NCc2ccco2)(O)O" JW3 SMILES "OpenEye OEToolkits" 2.0.6 "B(c1cccc(c1)C(=O)NCc2ccco2)(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 JW3 "SYSTEMATIC NAME" ACDLabs 12.01 "(3-{[(furan-2-yl)methyl]carbamoyl}phenyl)boronic acid" JW3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-(furan-2-ylmethylcarbamoyl)phenyl]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 JW3 "Create component" 2016-09-28 RCSB JW3 "Initial release" 2017-01-11 RCSB #