data_LBG # _chem_comp.id LBG _chem_comp.name "methyl 3-chloro-5-[(4,6-difluoro[1,1'-biphenyl]-3-yl)sulfamoyl]-4-hydroxybenzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H14 Cl F2 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-18 _chem_comp.pdbx_modified_date 2019-04-12 _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 453.844 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LBG _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 6O0H _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 LBG C1 C1 C 0 1 Y N N 128.511 152.279 183.203 -2.022 -1.576 -0.590 C1 LBG 1 LBG C10 C2 C 0 1 Y N N 128.606 160.135 182.765 4.257 -0.049 -1.697 C10 LBG 2 LBG C11 C3 C 0 1 Y N N 128.128 160.995 181.811 5.381 -0.097 -2.497 C11 LBG 3 LBG C12 C4 C 0 1 Y N N 128.107 160.603 180.498 6.640 -0.126 -1.924 C12 LBG 4 LBG C13 C5 C 0 1 Y N N 128.551 159.356 180.138 6.780 -0.108 -0.548 C13 LBG 5 LBG C14 C6 C 0 1 Y N N 129.033 158.506 181.098 5.663 -0.060 0.261 C14 LBG 6 LBG C15 C7 C 0 1 Y N N 128.716 157.341 184.263 2.258 1.052 0.396 C15 LBG 7 LBG C16 C8 C 0 1 Y N N 127.036 154.621 182.890 -3.107 0.965 -0.282 C16 LBG 8 LBG C17 C9 C 0 1 Y N N 127.443 153.856 181.826 -3.941 -0.155 -0.324 C17 LBG 9 LBG C18 C10 C 0 1 N N N 127.091 154.271 180.481 -5.402 0.006 -0.205 C18 LBG 10 LBG C19 C11 C 0 1 N N N 125.569 155.490 179.360 -7.633 -0.841 -0.123 C19 LBG 11 LBG C2 C12 C 0 1 Y N N 128.124 153.022 184.277 -1.196 -0.457 -0.554 C2 LBG 12 LBG C20 C13 C 0 1 Y N N 128.170 152.699 181.946 -3.388 -1.429 -0.479 C20 LBG 13 LBG C3 C14 C 0 1 Y N N 127.413 154.172 184.125 -1.743 0.811 -0.399 C3 LBG 14 LBG C4 C15 C 0 1 Y N N 129.232 156.460 185.174 1.135 1.095 1.207 C4 LBG 15 LBG C5 C16 C 0 1 Y N N 130.582 156.260 185.231 0.941 0.119 2.179 C5 LBG 16 LBG C6 C17 C 0 1 Y N N 131.445 156.893 184.387 1.866 -0.896 2.340 C6 LBG 17 LBG C7 C18 C 0 1 Y N N 130.910 157.743 183.467 2.990 -0.946 1.535 C7 LBG 18 LBG C8 C19 C 0 1 Y N N 129.565 157.987 183.397 3.188 0.026 0.554 C8 LBG 19 LBG C9 C20 C 0 1 Y N N 129.066 158.894 182.411 4.392 -0.025 -0.311 C9 LBG 20 LBG F1 F1 F 0 1 N N N 131.090 155.414 186.131 -0.155 0.164 2.969 F1 LBG 21 LBG F2 F2 F 0 1 N N N 131.749 158.371 182.639 3.892 -1.938 1.695 F2 LBG 22 LBG N1 N1 N 0 1 N N N 128.427 155.753 186.114 0.197 2.122 1.047 N1 LBG 23 LBG O1 O1 O 0 1 N N N 128.466 152.603 185.532 0.148 -0.604 -0.669 O1 LBG 24 LBG O2 O2 O 0 1 N N N 126.007 156.057 185.196 0.229 2.077 -1.420 O2 LBG 25 LBG O3 O3 O 0 1 N N N 126.600 154.000 186.523 -1.541 3.352 -0.201 O3 LBG 26 LBG O4 O4 O 0 1 N N N 127.434 153.674 179.474 -5.882 1.114 -0.071 O4 LBG 27 LBG O5 O5 O 0 1 N N N 126.312 155.373 180.563 -6.205 -1.075 -0.246 O5 LBG 28 LBG S1 S1 S 0 1 N N N 126.962 155.042 185.586 -0.691 2.223 -0.347 S1 LBG 29 LBG CL1 CL1 CL 0 0 N N N 129.418 150.846 183.458 -1.332 -3.157 -0.783 CL1 LBG 30 LBG H1 H1 H 0 1 N N N 128.620 160.437 183.802 3.275 -0.025 -2.146 H1 LBG 31 LBG H2 H2 H 0 1 N N N 127.770 161.975 182.092 5.277 -0.111 -3.572 H2 LBG 32 LBG H3 H3 H 0 1 N N N 127.738 161.280 179.742 7.516 -0.164 -2.554 H3 LBG 33 LBG H4 H4 H 0 1 N N N 128.521 159.046 179.104 7.765 -0.132 -0.106 H4 LBG 34 LBG H5 H5 H 0 1 N N N 129.389 157.525 180.818 5.773 -0.047 1.335 H5 LBG 35 LBG H6 H6 H 0 1 N N N 127.653 157.527 184.225 2.410 1.809 -0.359 H6 LBG 36 LBG H7 H7 H 0 1 N N N 126.454 155.522 182.760 -3.531 1.951 -0.163 H7 LBG 37 LBG H8 H8 H 0 1 N N N 124.928 156.383 179.409 -7.967 -0.198 -0.937 H8 LBG 38 LBG H9 H9 H 0 1 N N N 126.261 155.582 178.510 -8.163 -1.793 -0.171 H9 LBG 39 LBG H10 H10 H 0 1 N N N 124.942 154.596 179.228 -7.841 -0.357 0.832 H10 LBG 40 LBG H11 H11 H 0 1 N N N 128.465 152.135 181.073 -4.029 -2.298 -0.512 H11 LBG 41 LBG H12 H12 H 0 1 N N N 132.511 156.727 184.445 1.711 -1.652 3.096 H12 LBG 42 LBG H13 H13 H 0 1 N N N 128.992 155.017 186.488 0.066 2.774 1.753 H13 LBG 43 LBG H14 H14 H 0 1 N N N 127.884 153.001 186.169 0.463 -0.646 -1.582 H14 LBG 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 LBG C19 O5 SING N N 1 LBG O4 C18 DOUB N N 2 LBG C13 C12 DOUB Y N 3 LBG C13 C14 SING Y N 4 LBG C18 O5 SING N N 5 LBG C18 C17 SING N N 6 LBG C12 C11 SING Y N 7 LBG C14 C9 DOUB Y N 8 LBG C11 C10 DOUB Y N 9 LBG C17 C20 DOUB Y N 10 LBG C17 C16 SING Y N 11 LBG C20 C1 SING Y N 12 LBG C9 C10 SING Y N 13 LBG C9 C8 SING N N 14 LBG F2 C7 SING N N 15 LBG C16 C3 DOUB Y N 16 LBG C1 CL1 SING N N 17 LBG C1 C2 DOUB Y N 18 LBG C8 C7 DOUB Y N 19 LBG C8 C15 SING Y N 20 LBG C7 C6 SING Y N 21 LBG C3 C2 SING Y N 22 LBG C3 S1 SING N N 23 LBG C15 C4 DOUB Y N 24 LBG C2 O1 SING N N 25 LBG C6 C5 DOUB Y N 26 LBG C4 C5 SING Y N 27 LBG C4 N1 SING N N 28 LBG O2 S1 DOUB N N 29 LBG C5 F1 SING N N 30 LBG S1 N1 SING N N 31 LBG S1 O3 DOUB N N 32 LBG C10 H1 SING N N 33 LBG C11 H2 SING N N 34 LBG C12 H3 SING N N 35 LBG C13 H4 SING N N 36 LBG C14 H5 SING N N 37 LBG C15 H6 SING N N 38 LBG C16 H7 SING N N 39 LBG C19 H8 SING N N 40 LBG C19 H9 SING N N 41 LBG C19 H10 SING N N 42 LBG C20 H11 SING N N 43 LBG C6 H12 SING N N 44 LBG N1 H13 SING N N 45 LBG O1 H14 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 LBG SMILES ACDLabs 12.01 "c1(Cl)c(O)c(cc(c1)C(OC)=O)S(Nc2cc(c(cc2F)F)c3ccccc3)(=O)=O" LBG InChI InChI 1.03 "InChI=1S/C20H14ClF2NO5S/c1-29-20(26)12-7-14(21)19(25)18(8-12)30(27,28)24-17-9-13(15(22)10-16(17)23)11-5-3-2-4-6-11/h2-10,24-25H,1H3" LBG InChIKey InChI 1.03 YSTSHUWHIDBZAK-UHFFFAOYSA-N LBG SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1cc(Cl)c(O)c(c1)[S](=O)(=O)Nc2cc(c(F)cc2F)c3ccccc3" LBG SMILES CACTVS 3.385 "COC(=O)c1cc(Cl)c(O)c(c1)[S](=O)(=O)Nc2cc(c(F)cc2F)c3ccccc3" LBG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)c1cc(c(c(c1)Cl)O)S(=O)(=O)Nc2cc(c(cc2F)F)c3ccccc3" LBG SMILES "OpenEye OEToolkits" 2.0.7 "COC(=O)c1cc(c(c(c1)Cl)O)S(=O)(=O)Nc2cc(c(cc2F)F)c3ccccc3" # # 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 LBG "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 3-chloro-5-[(4,6-difluoro[1,1'-biphenyl]-3-yl)sulfamoyl]-4-hydroxybenzoate" LBG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl 3-[[2,4-bis(fluoranyl)-5-phenyl-phenyl]sulfamoyl]-5-chloranyl-4-oxidanyl-benzoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LBG "Create component" 2019-02-18 RCSB LBG "Initial release" 2019-04-17 RCSB ##