data_8JR # _chem_comp.id 8JR _chem_comp.name "2-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 F 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 2017-07-20 _chem_comp.pdbx_modified_date 2018-06-01 _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 375.371 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8JR _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 5Y0X _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 8JR C13 C1 C 0 1 Y N N -8.188 5.954 -18.445 2.572 0.489 -2.359 C13 8JR 1 8JR C15 C2 C 0 1 Y N N -7.142 6.567 -16.407 3.327 -0.683 -0.400 C15 8JR 2 8JR C21 C3 C 0 1 Y N N -5.315 7.569 -21.257 -1.889 0.134 0.746 C21 8JR 3 8JR C22 C4 C 0 1 Y N N -6.218 7.955 -22.257 -1.510 0.403 2.072 C22 8JR 4 8JR C24 C5 C 0 1 Y N N -5.553 6.062 -23.596 -2.647 -1.581 2.790 C24 8JR 5 8JR C26 C6 C 0 1 Y N N -4.542 6.430 -21.434 -2.666 -1.017 0.466 C26 8JR 6 8JR C01 C7 C 0 1 N N N -2.380 4.325 -19.392 -4.146 -2.586 -2.523 C01 8JR 7 8JR C03 C8 C 0 1 Y N N -3.646 6.036 -20.446 -3.051 -1.284 -0.863 C03 8JR 8 8JR C04 C9 C 0 1 Y N N -3.520 6.786 -19.267 -2.670 -0.429 -1.859 C04 8JR 9 8JR C05 C10 C 0 1 Y N N -4.282 7.908 -19.087 -1.907 0.701 -1.579 C05 8JR 10 8JR C06 C11 C 0 1 Y N N -5.180 8.310 -20.071 -1.518 0.988 -0.306 C06 8JR 11 8JR C11 C12 C 0 1 Y N N -7.570 8.211 -18.082 1.726 1.107 -0.196 C11 8JR 12 8JR C12 C13 C 0 1 Y N N -8.128 7.251 -18.900 1.762 1.288 -1.572 C12 8JR 13 8JR C14 C14 C 0 1 Y N N -7.707 5.613 -17.202 3.350 -0.494 -1.784 C14 8JR 14 8JR C16 C15 C 0 1 N N N -6.634 6.121 -15.066 4.158 -1.734 0.218 C16 8JR 15 8JR C19 C16 C 0 1 Y N N -7.069 7.893 -16.852 2.513 0.127 0.397 C19 8JR 16 8JR C23 C17 C 0 1 Y N N -6.346 7.220 -23.415 -1.888 -0.446 3.066 C23 8JR 17 8JR C25 C18 C 0 1 Y N N -4.664 5.671 -22.619 -3.037 -1.870 1.518 C25 8JR 18 8JR F20 F1 F 0 1 N N N -6.505 8.888 -16.074 2.480 -0.052 1.735 F20 8JR 19 8JR N10 N1 N 0 1 N N N -7.488 9.548 -18.582 0.909 1.921 0.595 N10 8JR 20 8JR O02 O1 O 0 1 N N N -2.862 4.882 -20.603 -3.795 -2.382 -1.152 O02 8JR 21 8JR O08 O2 O 0 1 N N N -6.604 10.516 -20.917 -0.308 3.039 -1.238 O08 8JR 22 8JR O09 O3 O 0 1 N N N -5.199 10.774 -19.156 -1.199 3.102 1.096 O09 8JR 23 8JR O17 O4 O 0 1 N N N -6.609 6.923 -14.109 4.942 -2.514 -0.552 O17 8JR 24 8JR O18 O5 O 0 1 N N N -6.252 4.899 -14.937 4.136 -1.897 1.422 O18 8JR 25 8JR S07 S1 S 0 1 N N N -6.126 9.812 -19.718 -0.559 2.429 0.021 S07 8JR 26 8JR H1 H1 H 0 1 N N N -8.620 5.190 -19.075 2.592 0.632 -3.430 H1 8JR 27 8JR H2 H2 H 0 1 N N N -6.821 8.840 -22.118 -0.921 1.279 2.301 H2 8JR 28 8JR H3 H3 H 0 1 N N N -5.645 5.483 -24.503 -2.934 -2.239 3.597 H3 8JR 29 8JR H4 H4 H 0 1 N N N -1.780 3.430 -19.613 -3.240 -2.681 -3.120 H4 8JR 30 8JR H5 H5 H 0 1 N N N -1.756 5.066 -18.871 -4.739 -3.496 -2.614 H5 8JR 31 8JR H6 H6 H 0 1 N N N -3.231 4.047 -18.752 -4.729 -1.736 -2.878 H6 8JR 32 8JR H7 H7 H 0 1 N N N -2.822 6.478 -18.502 -2.965 -0.633 -2.878 H7 8JR 33 8JR H8 H8 H 0 1 N N N -4.186 8.484 -18.178 -1.618 1.360 -2.385 H8 8JR 34 8JR H9 H9 H 0 1 N N N -8.509 7.512 -19.876 1.156 2.055 -2.030 H9 8JR 35 8JR H10 H10 H 0 1 N N N -7.777 4.592 -16.856 3.977 -1.118 -2.404 H10 8JR 36 8JR H11 H11 H 0 1 N N N -7.046 7.525 -24.179 -1.590 -0.240 4.084 H11 8JR 37 8JR H12 H12 H 0 1 N N N -4.061 4.786 -22.759 -3.625 -2.754 1.318 H12 8JR 38 8JR H13 H13 H 0 1 N N N -7.376 10.169 -17.806 1.202 2.188 1.480 H13 8JR 39 8JR H14 H14 H 0 1 N N N -6.279 6.483 -13.335 5.468 -3.188 -0.102 H14 8JR 40 # 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 8JR C24 C23 SING Y N 1 8JR C24 C25 DOUB Y N 2 8JR C23 C22 DOUB Y N 3 8JR C25 C26 SING Y N 4 8JR C22 C21 SING Y N 5 8JR C26 C21 SING Y N 6 8JR C26 C03 DOUB Y N 7 8JR C21 C06 DOUB Y N 8 8JR O08 S07 DOUB N N 9 8JR O02 C03 SING N N 10 8JR O02 C01 SING N N 11 8JR C03 C04 SING Y N 12 8JR C06 S07 SING N N 13 8JR C06 C05 SING Y N 14 8JR S07 O09 DOUB N N 15 8JR S07 N10 SING N N 16 8JR C04 C05 DOUB Y N 17 8JR C12 C13 DOUB Y N 18 8JR C12 C11 SING Y N 19 8JR N10 C11 SING N N 20 8JR C13 C14 SING Y N 21 8JR C11 C19 DOUB Y N 22 8JR C14 C15 DOUB Y N 23 8JR C19 C15 SING Y N 24 8JR C19 F20 SING N N 25 8JR C15 C16 SING N N 26 8JR C16 O18 DOUB N N 27 8JR C16 O17 SING N N 28 8JR C13 H1 SING N N 29 8JR C22 H2 SING N N 30 8JR C24 H3 SING N N 31 8JR C01 H4 SING N N 32 8JR C01 H5 SING N N 33 8JR C01 H6 SING N N 34 8JR C04 H7 SING N N 35 8JR C05 H8 SING N N 36 8JR C12 H9 SING N N 37 8JR C14 H10 SING N N 38 8JR C23 H11 SING N N 39 8JR C25 H12 SING N N 40 8JR N10 H13 SING N N 41 8JR O17 H14 SING N N 42 # 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 8JR InChI InChI 1.03 "InChI=1S/C18H14FNO5S/c1-25-15-9-10-16(12-6-3-2-5-11(12)15)26(23,24)20-14-8-4-7-13(17(14)19)18(21)22/h2-10,20H,1H3,(H,21,22)" 8JR InChIKey InChI 1.03 GBWOMBQVUCUIGY-UHFFFAOYSA-N 8JR SMILES_CANONICAL CACTVS 3.385 "COc1ccc(c2ccccc12)[S](=O)(=O)Nc3cccc(C(O)=O)c3F" 8JR SMILES CACTVS 3.385 "COc1ccc(c2ccccc12)[S](=O)(=O)Nc3cccc(C(O)=O)c3F" 8JR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(c2c1cccc2)S(=O)(=O)Nc3cccc(c3F)C(=O)O" 8JR SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(c2c1cccc2)S(=O)(=O)Nc3cccc(c3F)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 8JR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-fluoranyl-3-[(4-methoxynaphthalen-1-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 8JR "Create component" 2017-07-20 PDBJ 8JR "Initial release" 2018-06-06 RCSB #