data_C9P # _chem_comp.id C9P _chem_comp.name "4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 B N O8 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-4-CARBOXY-PHENYLBORONIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-20 _chem_comp.pdbx_modified_date 2021-03-01 _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 467.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C9P _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 3BM6 _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 C9P C1 C1 C 0 1 Y N N 18.908 5.877 14.451 4.215 -1.042 0.533 C1 C9P 1 C9P N1 N1 N 0 1 N N N 17.776 6.111 10.746 2.113 1.128 -1.560 N1 C9P 2 C9P C16 C16 C 0 1 Y N N 15.006 6.642 16.570 -5.206 0.492 -0.741 C16 C9P 3 C9P C15 C15 C 0 1 Y N N 15.967 7.372 17.391 -6.277 -0.088 -1.395 C15 C9P 4 C9P C14 C14 C 0 1 Y N N 16.118 8.820 17.225 -6.878 -1.217 -0.870 C14 C9P 5 C9P C13 C13 C 0 1 Y N N 15.315 9.541 16.244 -6.407 -1.766 0.308 C13 C9P 6 C9P C12 C12 C 0 1 Y N N 14.349 8.820 15.417 -5.335 -1.186 0.961 C12 C9P 7 C9P C8 C8 C 0 1 Y N N 13.542 6.505 12.925 -1.902 -0.078 0.642 C8 C9P 8 C9P C9 C9 C 0 1 Y N N 14.747 5.824 12.493 -1.217 0.417 -0.454 C9 C9P 9 C9P O1 O1 O 0 1 N N N 18.499 3.623 15.523 5.538 -2.974 1.642 O1 C9P 10 C9P C2 C2 C 0 1 Y N N 18.600 5.523 13.081 3.372 -0.621 -0.488 C2 C9P 11 C9P C3 C3 C 0 1 Y N N 18.085 6.524 12.150 2.955 0.703 -0.541 C3 C9P 12 C9P C4 C4 C 0 1 Y N N 17.880 7.920 12.619 3.388 1.609 0.439 C4 C9P 13 C9P O4 O4 O 0 1 N N N 16.133 5.721 8.886 1.595 -1.096 -2.496 O4 C9P 14 C9P C10 C10 C 0 1 Y N N 14.962 5.993 11.171 -0.129 -0.274 -0.796 C10 C9P 15 C9P C5 C5 C 0 1 Y N N 18.192 8.260 13.979 4.235 1.175 1.461 C5 C9P 16 C9P O5 O5 O 0 1 N N N 13.125 5.057 15.008 -3.469 0.291 2.629 O5 C9P 17 C9P C6 C6 C 0 1 Y N N 18.700 7.253 14.891 4.644 -0.139 1.506 C6 C9P 18 C9P C7 C7 C 0 1 Y N N 12.906 7.151 11.933 -1.367 -1.168 1.194 C7 C9P 19 C9P O3 O3 O 0 1 N N N 16.439 3.904 10.546 0.169 0.878 -3.059 O3 C9P 20 C9P C01 C01 C 0 1 N N N 17.343 8.939 11.629 2.949 3.017 0.390 C01 C9P 21 C9P O01 O01 O 0 1 N N N 17.045 8.698 10.403 2.213 3.394 -0.500 O01 C9P 22 C9P S1 S1 S 0 1 N N N 16.327 5.327 10.254 0.940 0.115 -2.142 S1 C9P 23 C9P O02 O02 O 0 1 N N N 17.167 10.146 12.040 3.366 3.886 1.332 O02 C9P 24 C9P O2 O2 O 0 1 N N N 19.698 5.325 16.807 4.246 -3.461 -0.393 O2 C9P 25 C9P S2 S2 S 0 1 N N N 13.001 6.461 14.568 -3.366 0.679 1.266 S2 C9P 26 C9P S3 S3 S 0 1 Y N N 13.724 6.981 10.368 0.077 -1.632 0.303 S3 C9P 27 C9P O6 O6 O 0 1 N N N 11.821 7.207 14.726 -3.326 2.036 0.846 O6 C9P 28 C9P C11 C11 C 0 1 Y N N 14.180 7.351 15.570 -4.731 -0.060 0.433 C11 C9P 29 C9P B B B 0 1 N N N 19.457 4.777 15.460 4.681 -2.540 0.596 B C9P 30 C9P HN1 HN1 H 0 1 N N N 18.505 5.471 10.503 2.212 2.019 -1.931 HN1 C9P 31 C9P H16 H16 H 0 1 N N N 14.898 5.575 16.694 -4.737 1.375 -1.151 H16 C9P 32 C9P H15 H15 H 0 1 N N N 16.566 6.846 18.120 -6.645 0.341 -2.315 H15 C9P 33 C9P H14 H14 H 0 1 N N N 16.830 9.358 17.834 -7.715 -1.670 -1.380 H14 C9P 34 C9P H13 H13 H 0 1 N N N 15.434 10.608 16.128 -6.876 -2.648 0.719 H13 C9P 35 C9P H12 H12 H 0 1 N N N 13.756 9.357 14.692 -4.967 -1.615 1.882 H12 C9P 36 C9P H9 H9 H 0 1 N N N 15.391 5.254 13.146 -1.540 1.296 -0.992 H9 C9P 37 C9P HO1 HO1 H 0 1 N N N 18.297 3.330 14.642 5.770 -3.912 1.597 HO1 C9P 38 C9P H2 H2 H 0 1 N N N 18.753 4.508 12.744 3.042 -1.322 -1.240 H2 C9P 39 C9P H5 H5 H 0 1 N N N 18.047 9.273 14.325 4.570 1.870 2.217 H5 C9P 40 C9P H6 H6 H 0 1 N N N 18.928 7.525 15.911 5.295 -0.473 2.301 H6 C9P 41 C9P H7 H7 H 0 1 N N N 11.995 7.713 12.073 -1.761 -1.687 2.055 H7 C9P 42 C9P HO02 HO02 H 0 0 N N N 16.830 10.677 11.328 3.053 4.798 1.258 HO02 C9P 43 C9P HO2 HO2 H 0 1 N N N 19.750 4.613 17.434 4.584 -4.359 -0.271 HO2 C9P 44 # # 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 C9P C2 C1 DOUB Y N 1 C9P C1 C6 SING Y N 2 C9P C1 B SING N N 3 C9P S1 N1 SING N N 4 C9P N1 C3 SING N N 5 C9P N1 HN1 SING N N 6 C9P C11 C16 DOUB Y N 7 C9P C16 C15 SING Y N 8 C9P C16 H16 SING N N 9 C9P C14 C15 DOUB Y N 10 C9P C15 H15 SING N N 11 C9P C13 C14 SING Y N 12 C9P C14 H14 SING N N 13 C9P C12 C13 DOUB Y N 14 C9P C13 H13 SING N N 15 C9P C12 C11 SING Y N 16 C9P C12 H12 SING N N 17 C9P C7 C8 DOUB Y N 18 C9P C9 C8 SING Y N 19 C9P C8 S2 SING N N 20 C9P C10 C9 DOUB Y N 21 C9P C9 H9 SING N N 22 C9P B O1 SING N N 23 C9P O1 HO1 SING N N 24 C9P C3 C2 SING Y N 25 C9P C2 H2 SING N N 26 C9P C3 C4 DOUB Y N 27 C9P C01 C4 SING N N 28 C9P C4 C5 SING Y N 29 C9P O4 S1 DOUB N N 30 C9P S1 C10 SING N N 31 C9P S3 C10 SING Y N 32 C9P C5 C6 DOUB Y N 33 C9P C5 H5 SING N N 34 C9P S2 O5 DOUB N N 35 C9P C6 H6 SING N N 36 C9P S3 C7 SING Y N 37 C9P C7 H7 SING N N 38 C9P S1 O3 DOUB N N 39 C9P O01 C01 DOUB N N 40 C9P C01 O02 SING N N 41 C9P O02 HO02 SING N N 42 C9P B O2 SING N N 43 C9P O2 HO2 SING N N 44 C9P S2 O6 DOUB N N 45 C9P S2 C11 SING N N 46 # # 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 C9P SMILES ACDLabs 10.04 "O=S(=O)(c1csc(c1)S(=O)(=O)Nc2cc(B(O)O)ccc2C(=O)O)c3ccccc3" C9P SMILES_CANONICAL CACTVS 3.341 "OB(O)c1ccc(C(O)=O)c(N[S](=O)(=O)c2scc(c2)[S](=O)(=O)c3ccccc3)c1" C9P SMILES CACTVS 3.341 "OB(O)c1ccc(C(O)=O)c(N[S](=O)(=O)c2scc(c2)[S](=O)(=O)c3ccccc3)c1" C9P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B(c1ccc(c(c1)NS(=O)(=O)c2cc(cs2)S(=O)(=O)c3ccccc3)C(=O)O)(O)O" C9P SMILES "OpenEye OEToolkits" 1.5.0 "B(c1ccc(c(c1)NS(=O)(=O)c2cc(cs2)S(=O)(=O)c3ccccc3)C(=O)O)(O)O" C9P InChI InChI 1.03 "InChI=1S/C17H14BNO8S3/c20-17(21)14-7-6-11(18(22)23)8-15(14)19-30(26,27)16-9-13(10-28-16)29(24,25)12-4-2-1-3-5-12/h1-10,19,22-23H,(H,20,21)" C9P InChIKey InChI 1.03 JJPKFZAOXOEFHQ-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 C9P "SYSTEMATIC NAME" ACDLabs 10.04 "4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid" C9P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(dihydroxyboranyl)-2-[[4-(phenylsulfonyl)thiophen-2-yl]sulfonylamino]benzoic 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 C9P "Create component" 2007-12-20 RCSB C9P "Modify aromatic_flag" 2011-06-04 RCSB C9P "Modify descriptor" 2011-06-04 RCSB C9P "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id C9P _pdbx_chem_comp_synonyms.name "3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-4-CARBOXY-PHENYLBORONIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##