data_JW8 # _chem_comp.id JW8 _chem_comp.name "{4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 B N O4 S" _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 241.072 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JW8 _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 5TG5 _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 JW8 C1 C1 C 0 1 Y N N 3.523 32.028 -15.123 -0.150 -0.576 0.003 C1 JW8 1 JW8 C2 C2 C 0 1 Y N N 3.148 32.273 -13.789 0.524 -0.421 1.202 C2 JW8 2 JW8 C3 C3 C 0 1 Y N N 2.032 31.632 -13.212 1.872 -0.128 1.206 C3 JW8 3 JW8 C4 C4 C 0 1 Y N N 1.247 30.718 -13.936 2.556 0.011 -0.000 C4 JW8 4 JW8 C5 C5 C 0 1 Y N N 1.590 30.511 -15.285 1.873 -0.146 -1.205 C5 JW8 5 JW8 C6 C6 C 0 1 Y N N 2.715 31.142 -15.861 0.525 -0.438 -1.197 C6 JW8 6 JW8 B7 B1 B 0 1 N N N -0.030 30.095 -13.302 4.090 0.345 -0.002 B7 JW8 7 JW8 O8 O1 O 0 1 N N N -0.446 30.715 -11.992 4.783 0.505 1.227 O8 JW8 8 JW8 O9 O2 O 0 1 N N N -1.165 30.020 -14.295 4.785 0.486 -1.232 O9 JW8 9 JW8 S10 S1 S 0 1 N N N 4.815 32.757 -15.821 -1.870 -0.956 0.005 S10 JW8 10 JW8 N11 N1 N 0 1 N N N 6.034 31.862 -16.134 -2.690 0.482 -0.002 N11 JW8 11 JW8 C12 C7 C 0 1 N N N 6.205 30.824 -17.139 -3.197 1.389 1.047 C12 JW8 12 JW8 C13 C8 C 0 1 N N N 7.669 30.839 -16.685 -3.103 2.499 -0.015 C13 JW8 13 JW8 C14 C9 C 0 1 N N N 7.383 31.872 -15.588 -3.203 1.376 -1.059 C14 JW8 14 JW8 O15 O3 O 0 1 N N N 4.382 33.257 -17.097 -2.144 -1.581 -1.242 O15 JW8 15 JW8 O16 O4 O 0 1 N N N 5.218 33.875 -15.013 -2.144 -1.569 1.258 O16 JW8 16 JW8 H1 H1 H 0 1 N N N 3.726 32.966 -13.195 -0.007 -0.530 2.136 H1 JW8 17 JW8 H2 H2 H 0 1 N N N 1.774 31.849 -12.186 2.396 -0.007 2.143 H2 JW8 18 JW8 H3 H3 H 0 1 N N N 0.981 29.857 -15.892 2.398 -0.039 -2.143 H3 JW8 19 JW8 H4 H4 H 0 1 N N N 2.961 30.940 -16.893 -0.006 -0.561 -2.130 H4 JW8 20 JW8 H5 H5 H 0 1 N N N 0.299 30.740 -11.403 5.723 0.709 1.125 H5 JW8 21 JW8 H6 H6 H 0 1 N N N -1.927 29.636 -13.877 5.724 0.692 -1.132 H6 JW8 22 JW8 H7 H7 H 0 1 N N N 6.031 31.141 -18.178 -4.216 1.166 1.361 H7 JW8 23 JW8 H8 H8 H 0 1 N N N 5.662 29.887 -16.946 -2.512 1.523 1.884 H8 JW8 24 JW8 H9 H9 H 0 1 N N N 8.019 29.871 -16.297 -3.956 3.179 -0.016 H9 JW8 25 JW8 H10 H10 H 0 1 N N N 8.365 31.198 -17.457 -2.145 3.018 -0.025 H10 JW8 26 JW8 H11 H11 H 0 1 N N N 7.476 31.502 -14.556 -2.520 1.497 -1.900 H11 JW8 27 JW8 H12 H12 H 0 1 N N N 7.924 32.825 -15.686 -4.224 1.151 -1.367 H12 JW8 28 # 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 JW8 C12 C13 SING N N 1 JW8 C12 N11 SING N N 2 JW8 O15 S10 DOUB N N 3 JW8 C13 C14 SING N N 4 JW8 N11 S10 SING N N 5 JW8 N11 C14 SING N N 6 JW8 C6 C5 DOUB Y N 7 JW8 C6 C1 SING Y N 8 JW8 S10 C1 SING N N 9 JW8 S10 O16 DOUB N N 10 JW8 C5 C4 SING Y N 11 JW8 C1 C2 DOUB Y N 12 JW8 O9 B7 SING N N 13 JW8 C4 B7 SING N N 14 JW8 C4 C3 DOUB Y N 15 JW8 C2 C3 SING Y N 16 JW8 B7 O8 SING N N 17 JW8 C2 H1 SING N N 18 JW8 C3 H2 SING N N 19 JW8 C5 H3 SING N N 20 JW8 C6 H4 SING N N 21 JW8 O8 H5 SING N N 22 JW8 O9 H6 SING N N 23 JW8 C12 H7 SING N N 24 JW8 C12 H8 SING N N 25 JW8 C13 H9 SING N N 26 JW8 C13 H10 SING N N 27 JW8 C14 H11 SING N N 28 JW8 C14 H12 SING N N 29 # 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 JW8 SMILES ACDLabs 12.01 "c1(ccc(B(O)O)cc1)S(=O)(N2CCC2)=O" JW8 InChI InChI 1.03 "InChI=1S/C9H12BNO4S/c12-10(13)8-2-4-9(5-3-8)16(14,15)11-6-1-7-11/h2-5,12-13H,1,6-7H2" JW8 InChIKey InChI 1.03 IOGLONDWRZETTA-UHFFFAOYSA-N JW8 SMILES_CANONICAL CACTVS 3.385 "OB(O)c1ccc(cc1)[S](=O)(=O)N2CCC2" JW8 SMILES CACTVS 3.385 "OB(O)c1ccc(cc1)[S](=O)(=O)N2CCC2" JW8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(c1ccc(cc1)S(=O)(=O)N2CCC2)(O)O" JW8 SMILES "OpenEye OEToolkits" 2.0.6 "B(c1ccc(cc1)S(=O)(=O)N2CCC2)(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 JW8 "SYSTEMATIC NAME" ACDLabs 12.01 "{4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid" JW8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-(azetidin-1-ylsulfonyl)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 JW8 "Create component" 2016-09-28 RCSB JW8 "Initial release" 2017-01-11 RCSB #