data_FSB # _chem_comp.id FSB _chem_comp.name "N-(2-FLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 F N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-10-13 _chem_comp.pdbx_modified_date 2018-04-18 _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 308.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FSB _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 1G45 _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 FSB C01 C01 C 0 1 Y N N -3.918 3.441 14.686 -1.764 -1.872 -0.058 C01 FSB 1 FSB C02 C02 C 0 1 Y N N -4.303 2.284 15.407 -3.034 -1.332 -0.081 C02 FSB 2 FSB C03 C03 C 0 1 Y N N -5.636 2.246 15.925 -3.207 0.039 -0.019 C03 FSB 3 FSB C04 C04 C 0 1 Y N N -6.485 3.349 15.691 -2.110 0.878 0.067 C04 FSB 4 FSB C05 C05 C 0 1 Y N N -6.062 4.471 14.970 -0.835 0.352 0.090 C05 FSB 5 FSB C06 C06 C 0 1 Y N N -4.786 4.521 14.470 -0.653 -1.031 0.029 C06 FSB 6 FSB C07 C07 C 0 1 N N N -4.310 5.725 13.694 0.710 -1.602 0.054 C07 FSB 7 FSB O08 O08 O 0 1 N N N -5.074 6.639 13.520 0.866 -2.806 0.001 O08 FSB 8 FSB N09 N09 N 0 1 N N N -3.026 5.782 13.197 1.781 -0.787 0.137 N09 FSB 9 FSB C10 C10 C 0 1 N N N -2.413 6.869 12.443 3.132 -1.353 0.163 C10 FSB 10 FSB S11 S11 S 0 1 N N N -6.115 0.767 16.852 -4.832 0.720 -0.049 S11 FSB 11 FSB NP2 NP2 N 0 1 N N N -5.691 -0.579 16.158 -5.347 0.830 1.520 NP2 FSB 12 FSB O13 O13 O 0 1 N N N -7.594 1.057 16.923 -4.700 2.053 -0.523 O13 FSB 13 FSB O14 O14 O 0 1 N N N -5.538 1.075 18.162 -5.661 -0.249 -0.677 O14 FSB 14 FSB C15 C15 C 0 1 Y N N -1.682 7.838 13.200 4.141 -0.239 0.259 C15 FSB 15 FSB C16 C16 C 0 1 Y N N -2.264 8.324 14.410 4.788 0.007 1.454 C16 FSB 16 FSB C17 C17 C 0 1 Y N N -1.608 9.286 15.228 5.714 1.030 1.543 C17 FSB 17 FSB C18 C18 C 0 1 Y N N -0.342 9.769 14.823 5.994 1.808 0.435 C18 FSB 18 FSB C19 C19 C 0 1 Y N N 0.285 9.305 13.608 5.349 1.563 -0.763 C19 FSB 19 FSB C20 C20 C 0 1 Y N N -0.394 8.321 12.778 4.425 0.536 -0.854 C20 FSB 20 FSB F21 F21 F 0 1 N N N 0.169 7.875 11.646 3.798 0.293 -2.025 F21 FSB 21 FSB H01C H01C H 0 0 N N N -2.916 3.493 14.287 -1.630 -2.943 -0.101 H01C FSB 22 FSB H02C H02C H 0 0 N N N -3.618 1.463 15.560 -3.894 -1.982 -0.147 H02C FSB 23 FSB H04C H04C H 0 0 N N N -7.492 3.326 16.080 -2.253 1.948 0.115 H04C FSB 24 FSB H05C H05C H 0 0 N N N -6.739 5.296 14.807 0.020 1.008 0.156 H05C FSB 25 FSB H09N H09N H 0 0 N N N -2.448 4.986 13.374 1.656 0.174 0.180 H09N FSB 26 FSB H101 H101 H 0 0 N N N -1.720 6.422 11.715 3.234 -2.011 1.026 H101 FSB 27 FSB H102 H102 H 0 0 N N N -3.215 7.399 11.908 3.304 -1.923 -0.750 H102 FSB 28 FSB HNP1 HNP1 H 0 0 N N N -5.985 -1.352 16.721 -5.969 1.528 1.779 HNP1 FSB 29 FSB HNP2 HNP2 H 0 0 N N N -6.122 -0.640 15.257 -5.027 0.196 2.181 HNP2 FSB 30 FSB H16C H16C H 0 0 N N N -3.231 7.950 14.713 4.570 -0.600 2.321 H16C FSB 31 FSB H17C H17C H 0 0 N N N -2.067 9.640 16.139 6.219 1.222 2.478 H17C FSB 32 FSB H18C H18C H 0 0 N N N 0.166 10.500 15.435 6.717 2.607 0.505 H18C FSB 33 FSB H19C H19C H 0 0 N N N 1.253 9.686 13.317 5.568 2.171 -1.628 H19C FSB 34 # 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 FSB C01 C02 DOUB Y N 1 FSB C01 C06 SING Y N 2 FSB C01 H01C SING N N 3 FSB C02 C03 SING Y N 4 FSB C02 H02C SING N N 5 FSB C03 C04 DOUB Y N 6 FSB C03 S11 SING N N 7 FSB C04 C05 SING Y N 8 FSB C04 H04C SING N N 9 FSB C05 C06 DOUB Y N 10 FSB C05 H05C SING N N 11 FSB C06 C07 SING N N 12 FSB C07 O08 DOUB N N 13 FSB C07 N09 SING N N 14 FSB N09 C10 SING N N 15 FSB N09 H09N SING N N 16 FSB C10 C15 SING N N 17 FSB C10 H101 SING N N 18 FSB C10 H102 SING N N 19 FSB S11 NP2 SING N N 20 FSB S11 O13 DOUB N N 21 FSB S11 O14 DOUB N N 22 FSB NP2 HNP1 SING N N 23 FSB NP2 HNP2 SING N N 24 FSB C15 C16 DOUB Y N 25 FSB C15 C20 SING Y N 26 FSB C16 C17 SING Y N 27 FSB C16 H16C SING N N 28 FSB C17 C18 DOUB Y N 29 FSB C17 H17C SING N N 30 FSB C18 C19 SING Y N 31 FSB C18 H18C SING N N 32 FSB C19 C20 DOUB Y N 33 FSB C19 H19C SING N N 34 FSB C20 F21 SING N N 35 # 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 FSB SMILES ACDLabs 12.01 "c1cc(ccc1C(=O)NCc2ccccc2F)S(N)(=O)=O" FSB InChI InChI 1.03 "InChI=1S/C14H13FN2O3S/c15-13-4-2-1-3-11(13)9-17-14(18)10-5-7-12(8-6-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)" FSB InChIKey InChI 1.03 ULYMHSXFSKOHGH-UHFFFAOYSA-N FSB SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccccc2F" FSB SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccccc2F" FSB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)CNC(=O)c2ccc(cc2)S(=O)(=O)N)F" FSB SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)CNC(=O)c2ccc(cc2)S(=O)(=O)N)F" # 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 FSB "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2-fluorophenyl)methyl]-4-sulfamoylbenzamide" FSB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2-fluorophenyl)methyl]-4-sulfamoyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FSB "Create component" 2000-10-13 RCSB FSB "Modify descriptor" 2011-06-04 RCSB FSB "Modify name" 2018-04-18 RCSB #