data_INW # _chem_comp.id INW _chem_comp.name "4-(AMINOSULFONYL)-N-[(2,4-DIFLUOROPHENYL)METHYL]-BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 F2 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 2001-03-21 _chem_comp.pdbx_modified_date 2011-06-04 _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 326.318 _chem_comp.one_letter_code ? _chem_comp.three_letter_code INW _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1I9M _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 INW C01 C01 C 0 1 Y N N -3.968 2.804 14.674 -1.898 0.071 2.256 C01 INW 1 INW C02 C02 C 0 1 Y N N -4.327 1.672 15.436 -1.274 0.069 3.487 C02 INW 2 INW C03 C03 C 0 1 Y N N -5.706 1.544 15.894 0.104 -0.002 3.566 C03 INW 3 INW C04 C04 C 0 1 Y N N -6.627 2.537 15.588 0.867 -0.066 2.414 C04 INW 4 INW C05 C05 C 0 1 Y N N -6.227 3.678 14.815 0.255 -0.069 1.177 C05 INW 5 INW C06 C06 C 0 1 Y N N -4.905 3.816 14.350 -1.135 0.002 1.090 C06 INW 6 INW C07 C07 C 0 1 N N N -4.408 5.003 13.489 -1.797 0.004 -0.231 C07 INW 7 INW O08 O08 O 0 1 N N N -5.254 5.900 13.188 -3.008 0.066 -0.304 O08 INW 8 INW N09 N09 N 0 1 N N N -3.002 5.092 13.013 -1.057 -0.062 -1.356 N09 INW 9 INW C10 C10 C 0 1 N N N -2.506 6.293 12.411 -1.713 -0.060 -2.665 C10 INW 10 INW S11 S11 S 0 1 N N N -6.079 0.092 16.813 0.893 -0.005 5.142 S11 INW 11 INW NP2 NP2 N 0 1 N N N -5.626 -1.367 16.073 1.031 -1.583 5.624 NP2 INW 12 INW O13 O13 O 0 1 N N N -7.459 0.368 16.998 -0.032 0.593 6.038 O13 INW 13 INW O14 O14 O 0 1 N N N -5.351 0.432 18.072 2.221 0.444 4.909 O14 INW 14 INW C15 C15 C 0 1 Y N N -1.755 7.197 13.167 -0.669 -0.143 -3.750 C15 INW 15 INW C16 C16 C 0 1 Y N N -1.952 7.298 14.677 0.292 0.846 -3.861 C16 INW 16 INW C17 C17 C 0 1 Y N N -1.109 8.291 15.401 1.254 0.767 -4.853 C17 INW 17 INW C18 C18 C 0 1 Y N N -0.117 9.145 14.679 1.246 -0.295 -5.740 C18 INW 18 INW C19 C19 C 0 1 Y N N 0.051 9.021 13.201 0.279 -1.280 -5.631 C19 INW 19 INW C20 C20 C 0 1 Y N N -0.753 8.062 12.442 -0.677 -1.203 -4.637 C20 INW 20 INW F21 F21 F 0 1 N N N 0.568 9.959 15.307 2.181 -0.370 -6.713 F21 INW 21 INW F22 F22 F 0 1 N N N -2.760 6.611 15.296 0.299 1.882 -2.994 F22 INW 22 INW H011 1H01 H 0 0 N N N -2.927 2.900 14.322 -2.975 0.127 2.196 H011 INW 23 INW H021 1H02 H 0 0 N N N -3.558 0.915 15.665 -1.864 0.122 4.390 H021 INW 24 INW H041 1H04 H 0 0 N N N -7.661 2.421 15.953 1.944 -0.122 2.483 H041 INW 25 INW H051 1H05 H 0 0 N N N -6.955 4.470 14.571 0.852 -0.123 0.278 H051 INW 26 INW H091 1H09 H 0 0 N N N -2.358 4.305 13.102 -0.090 -0.112 -1.297 H091 INW 27 INW H101 1H10 H 0 0 N N N -1.916 6.015 11.506 -2.381 -0.918 -2.738 H101 INW 28 INW H102 2H10 H 0 0 N N N -3.365 6.840 11.958 -2.287 0.858 -2.783 H102 INW 29 INW HP21 1HP2 H 0 0 N N N -5.842 -2.209 16.606 1.443 -1.796 6.476 HP21 INW 30 INW HP22 2HP2 H 0 0 N N N -4.634 -1.347 15.835 0.695 -2.294 5.056 HP22 INW 31 INW H171 1H17 H 0 0 N N N -1.221 8.396 16.493 2.008 1.536 -4.938 H171 INW 32 INW H191 1H19 H 0 0 N N N 0.780 9.647 12.661 0.272 -2.109 -6.323 H191 INW 33 INW H201 1H20 H 0 0 N N N -0.607 7.992 11.350 -1.430 -1.972 -4.552 H201 INW 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 INW C01 C02 DOUB Y N 1 INW C01 C06 SING Y N 2 INW C01 H011 SING N N 3 INW C02 C03 SING Y N 4 INW C02 H021 SING N N 5 INW C03 C04 DOUB Y N 6 INW C03 S11 SING N N 7 INW C04 C05 SING Y N 8 INW C04 H041 SING N N 9 INW C05 C06 DOUB Y N 10 INW C05 H051 SING N N 11 INW C06 C07 SING N N 12 INW C07 O08 DOUB N N 13 INW C07 N09 SING N N 14 INW N09 C10 SING N N 15 INW N09 H091 SING N N 16 INW C10 C15 SING N N 17 INW C10 H101 SING N N 18 INW C10 H102 SING N N 19 INW S11 NP2 SING N N 20 INW S11 O13 DOUB N N 21 INW S11 O14 DOUB N N 22 INW NP2 HP21 SING N N 23 INW NP2 HP22 SING N N 24 INW C15 C16 DOUB Y N 25 INW C15 C20 SING Y N 26 INW C16 C17 SING Y N 27 INW C16 F22 SING N N 28 INW C17 C18 DOUB Y N 29 INW C17 H171 SING N N 30 INW C18 C19 SING Y N 31 INW C18 F21 SING N N 32 INW C19 C20 DOUB Y N 33 INW C19 H191 SING N N 34 INW C20 H201 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 INW SMILES ACDLabs 10.04 "Fc1cc(F)ccc1CNC(=O)c2ccc(cc2)S(=O)(=O)N" INW SMILES_CANONICAL CACTVS 3.341 "N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F)cc2F" INW SMILES CACTVS 3.341 "N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F)cc2F" INW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)NCc2ccc(cc2F)F)S(=O)(=O)N" INW SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)NCc2ccc(cc2F)F)S(=O)(=O)N" INW InChI InChI 1.03 "InChI=1S/C14H12F2N2O3S/c15-11-4-1-10(13(16)7-11)8-18-14(19)9-2-5-12(6-3-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)" INW InChIKey InChI 1.03 NTDFJEKGSGSXME-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 INW "SYSTEMATIC NAME" ACDLabs 10.04 "N-(2,4-difluorobenzyl)-4-sulfamoylbenzamide" INW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2,4-difluorophenyl)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 INW "Create component" 2001-03-21 RCSB INW "Modify descriptor" 2011-06-04 RCSB #