data_H7A # _chem_comp.id H7A _chem_comp.name "4-{[(4R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl]sulfamoyl}-2,5-dimethylfuran-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 F N O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2018-06-29 _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 369.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H7A _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 6DPY _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 H7A C13 C1 C 0 1 N N N 22.671 6.181 -28.831 1.343 2.672 -1.258 C13 H7A 1 H7A C15 C2 C 0 1 Y N N 20.256 6.580 -29.057 3.217 1.305 -0.693 C15 H7A 2 H7A C17 C3 C 0 1 Y N N 18.057 7.555 -29.233 5.114 0.124 0.191 C17 H7A 3 H7A C20 C4 C 0 1 Y N N 18.855 6.800 -27.079 2.912 -0.793 0.423 C20 H7A 4 H7A C21 C5 C 0 1 Y N N 20.044 6.413 -27.697 2.381 0.300 -0.241 C21 H7A 5 H7A C22 C6 C 0 1 Y N N 18.908 7.649 -23.189 -2.707 0.462 0.606 C22 H7A 6 H7A C01 C7 C 0 1 N N N 16.985 9.247 -22.438 -4.696 2.068 0.520 C01 H7A 7 H7A C02 C8 C 0 1 Y N N 18.376 8.922 -22.985 -3.866 0.906 0.038 C02 H7A 8 H7A C04 C9 C 0 1 Y N N 20.414 9.194 -23.775 -3.196 -0.806 -1.183 C04 H7A 9 H7A C05 C10 C 0 1 N N N 21.693 9.865 -24.283 -3.179 -1.845 -2.274 C05 H7A 10 H7A C06 C11 C 0 1 Y N N 20.197 7.834 -23.694 -2.274 -0.677 -0.217 C06 H7A 11 H7A C11 C12 C 0 1 N N R 21.197 5.726 -26.911 0.889 0.367 -0.449 C11 H7A 12 H7A C12 C13 C 0 1 N N N 22.525 6.281 -27.328 0.566 1.381 -1.549 C12 H7A 13 H7A C16 C14 C 0 1 Y N N 19.248 7.155 -29.841 4.588 1.213 -0.473 C16 H7A 14 H7A C18 C15 C 0 1 Y N N 17.853 7.378 -27.852 4.275 -0.883 0.639 C18 H7A 15 H7A C23 C16 C 0 1 N N N 18.184 6.322 -22.917 -2.030 1.012 1.792 C23 H7A 16 H7A F19 F1 F 0 1 N N N 16.676 7.765 -27.260 4.788 -1.952 1.287 F19 H7A 17 H7A N10 N1 N 0 1 N N N 20.852 5.641 -25.476 0.392 -0.954 -0.843 N10 H7A 18 H7A O03 O1 O 0 1 Y N N 19.308 9.831 -23.347 -4.140 0.135 -1.019 O03 H7A 19 H7A O08 O2 O 0 1 N N N 21.671 5.721 -23.034 -0.484 -1.551 1.386 O08 H7A 20 H7A O09 O3 O 0 1 N N N 22.742 7.157 -24.457 -1.096 -2.910 -0.621 O09 H7A 21 H7A O14 O4 O 0 1 N N N 21.509 6.142 -29.628 2.739 2.389 -1.359 O14 H7A 22 H7A O24 O5 O 0 1 N N N 17.138 6.295 -22.212 -1.108 1.985 1.651 O24 H7A 23 H7A O25 O6 O 0 1 N N N 18.644 5.237 -23.375 -2.302 0.589 2.898 O25 H7A 24 H7A S07 S1 S 0 1 N N N 21.419 6.586 -24.178 -0.834 -1.666 0.013 S07 H7A 25 H7A H1 H1 H 0 1 N N N 23.236 5.261 -29.040 1.070 3.437 -1.985 H1 H7A 26 H7A H2 H2 H 0 1 N N N 23.257 7.053 -29.157 1.110 3.021 -0.252 H2 H7A 27 H7A H3 H3 H 0 1 N N N 17.280 8.007 -29.832 6.178 0.056 0.360 H3 H7A 28 H7A H4 H4 H 0 1 N N N 18.715 6.653 -26.018 2.259 -1.579 0.773 H4 H7A 29 H7A H5 H5 H 0 1 N N N 16.858 10.338 -22.384 -4.357 2.983 0.033 H5 H7A 30 H7A H6 H6 H 0 1 N N N 16.220 8.821 -23.105 -5.743 1.893 0.275 H6 H7A 31 H7A H7 H7 H 0 1 N N N 16.876 8.815 -21.432 -4.587 2.169 1.599 H7 H7A 32 H7A H8 H8 H 0 1 N N N 21.574 10.958 -24.246 -3.714 -2.733 -1.938 H8 H7A 33 H7A H9 H9 H 0 1 N N N 22.540 9.567 -23.648 -3.664 -1.444 -3.165 H9 H7A 34 H7A H10 H10 H 0 1 N N N 21.884 9.552 -25.320 -2.148 -2.108 -2.509 H10 H7A 35 H7A H11 H11 H 0 1 N N N 21.195 4.687 -27.272 0.407 0.674 0.479 H11 H7A 36 H7A H12 H12 H 0 1 N N N 23.329 5.708 -26.844 -0.504 1.590 -1.554 H12 H7A 37 H7A H13 H13 H 0 1 N N N 22.592 7.336 -27.024 0.868 0.982 -2.517 H13 H7A 38 H7A H14 H14 H 0 1 N N N 19.391 7.287 -30.903 5.243 1.997 -0.823 H14 H7A 39 H7A H15 H15 H 0 1 N N N 19.859 5.757 -25.452 0.780 -1.411 -1.605 H15 H7A 40 H7A H16 H16 H 0 1 N N N 16.835 5.398 -22.128 -0.690 2.314 2.458 H16 H7A 41 # 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 H7A C16 C17 DOUB Y N 1 H7A C16 C15 SING Y N 2 H7A O14 C15 SING N N 3 H7A O14 C13 SING N N 4 H7A C17 C18 SING Y N 5 H7A C15 C21 DOUB Y N 6 H7A C13 C12 SING N N 7 H7A C18 F19 SING N N 8 H7A C18 C20 DOUB Y N 9 H7A C21 C20 SING Y N 10 H7A C21 C11 SING N N 11 H7A C12 C11 SING N N 12 H7A C11 N10 SING N N 13 H7A N10 S07 SING N N 14 H7A O09 S07 DOUB N N 15 H7A C05 C04 SING N N 16 H7A S07 C06 SING N N 17 H7A S07 O08 DOUB N N 18 H7A C04 C06 DOUB Y N 19 H7A C04 O03 SING Y N 20 H7A C06 C22 SING Y N 21 H7A O25 C23 DOUB N N 22 H7A O03 C02 SING Y N 23 H7A C22 C02 DOUB Y N 24 H7A C22 C23 SING N N 25 H7A C02 C01 SING N N 26 H7A C23 O24 SING N N 27 H7A C13 H1 SING N N 28 H7A C13 H2 SING N N 29 H7A C17 H3 SING N N 30 H7A C20 H4 SING N N 31 H7A C01 H5 SING N N 32 H7A C01 H6 SING N N 33 H7A C01 H7 SING N N 34 H7A C05 H8 SING N N 35 H7A C05 H9 SING N N 36 H7A C05 H10 SING N N 37 H7A C11 H11 SING N N 38 H7A C12 H12 SING N N 39 H7A C12 H13 SING N N 40 H7A C16 H14 SING N N 41 H7A N10 H15 SING N N 42 H7A O24 H16 SING N N 43 # 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 H7A SMILES ACDLabs 12.01 "C2CC(c1c(ccc(c1)F)O2)NS(c3c(c(C)oc3C)C(O)=O)(=O)=O" H7A InChI InChI 1.03 "InChI=1S/C16H16FNO6S/c1-8-14(16(19)20)15(9(2)24-8)25(21,22)18-12-5-6-23-13-4-3-10(17)7-11(12)13/h3-4,7,12,18H,5-6H2,1-2H3,(H,19,20)/t12-/m1/s1" H7A InChIKey InChI 1.03 YXLDXDUEWBKCKU-GFCCVEGCSA-N H7A SMILES_CANONICAL CACTVS 3.385 "Cc1oc(C)c(c1C(O)=O)[S](=O)(=O)N[C@@H]2CCOc3ccc(F)cc23" H7A SMILES CACTVS 3.385 "Cc1oc(C)c(c1C(O)=O)[S](=O)(=O)N[CH]2CCOc3ccc(F)cc23" H7A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(o1)C)S(=O)(=O)N[C@@H]2CCOc3c2cc(cc3)F)C(=O)O" H7A SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(o1)C)S(=O)(=O)NC2CCOc3c2cc(cc3)F)C(=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 H7A "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(4R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl]sulfamoyl}-2,5-dimethylfuran-3-carboxylic acid" H7A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[(4~{R})-6-fluoranyl-3,4-dihydro-2~{H}-chromen-4-yl]sulfamoyl]-2,5-dimethyl-furan-3-carboxylic 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 H7A "Create component" 2018-06-11 RCSB H7A "Initial release" 2018-07-04 RCSB #