data_IOA # _chem_comp.id IOA _chem_comp.name "4-(AMINOSULFONYL)-N-[(2,5-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 IOA _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 1I9N _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 IOA C01 C01 C 0 1 Y N N -3.858 2.665 14.634 -1.894 0.009 2.167 C01 IOA 1 IOA C02 C02 C 0 1 Y N N -4.255 1.600 15.455 -1.325 -0.022 3.423 C02 IOA 2 IOA C03 C03 C 0 1 Y N N -5.630 1.511 15.880 0.051 -0.042 3.562 C03 IOA 3 IOA C04 C04 C 0 1 Y N N -6.521 2.506 15.467 0.865 -0.025 2.443 C04 IOA 4 IOA C05 C05 C 0 1 Y N N -6.091 3.565 14.651 0.308 0.001 1.181 C05 IOA 5 IOA C06 C06 C 0 1 Y N N -4.766 3.656 14.218 -1.079 0.021 1.034 C06 IOA 6 IOA C07 C07 C 0 1 N N N -4.294 4.795 13.310 -1.682 0.055 -0.314 C07 IOA 7 IOA O08 O08 O 0 1 N N N -5.166 5.631 12.980 -2.891 0.072 -0.439 O08 IOA 8 IOA N09 N09 N 0 1 N N N -2.943 4.947 12.805 -0.892 0.066 -1.406 N09 IOA 9 IOA C10 C10 C 0 1 N N N -2.534 6.294 12.427 -1.490 0.099 -2.743 C10 IOA 10 IOA S11 S11 S 0 1 N N N -6.097 0.122 16.915 0.770 -0.082 5.170 S11 IOA 11 IOA NP2 NP2 N 0 1 N N N -5.646 -1.376 16.276 0.953 -1.673 5.591 NP2 IOA 12 IOA O13 O13 O 0 1 N N N -7.531 0.347 17.064 -0.217 0.438 6.048 O13 IOA 13 IOA O14 O14 O 0 1 N N N -5.416 0.483 18.173 2.087 0.429 5.016 O14 IOA 14 IOA C15 C15 C 0 1 Y N N -1.873 7.142 13.337 -0.398 0.106 -3.781 C15 IOA 15 IOA C16 C16 C 0 1 Y N N -2.155 7.010 14.761 -0.322 -0.912 -4.711 C16 IOA 16 IOA C17 C17 C 0 1 Y N N -1.474 7.896 15.700 0.679 -0.906 -5.666 C17 IOA 17 IOA C18 C18 C 0 1 Y N N -0.534 8.888 15.200 1.606 0.122 -5.689 C18 IOA 18 IOA C19 C19 C 0 1 Y N N -0.260 9.002 13.760 1.531 1.141 -4.759 C19 IOA 19 IOA C20 C20 C 0 1 Y N N -0.923 8.138 12.834 0.525 1.137 -3.808 C20 IOA 20 IOA F21 F21 F 0 1 N N N -0.681 8.256 11.655 0.451 2.134 -2.898 F21 IOA 21 IOA F22 F22 F 0 1 N N N -1.721 7.797 17.036 0.753 -1.902 -6.575 F22 IOA 22 IOA H011 1H01 H 0 0 N N N -2.806 2.724 14.307 -2.969 0.024 2.060 H011 IOA 23 IOA H021 1H02 H 0 0 N N N -3.504 0.851 15.758 -1.955 -0.032 4.300 H021 IOA 24 IOA H041 1H04 H 0 0 N N N -7.574 2.454 15.788 1.939 -0.040 2.558 H041 IOA 25 IOA H051 1H05 H 0 0 N N N -6.810 4.342 14.343 0.945 0.010 0.309 H051 IOA 26 IOA H091 1H09 H 0 0 N N N -2.313 4.148 12.720 0.072 0.053 -1.306 H091 IOA 27 IOA H101 1H10 H 0 0 N N N -1.905 6.217 11.509 -2.118 -0.779 -2.882 H101 IOA 28 IOA H102 2H10 H 0 0 N N N -3.433 6.832 12.046 -2.096 0.999 -2.847 H102 IOA 29 IOA HP21 1HP2 H 0 0 N N N -5.911 -2.165 16.864 1.336 -1.906 6.451 HP21 IOA 30 IOA HP22 2HP2 H 0 0 N N N -4.646 -1.396 16.073 0.672 -2.372 4.980 HP22 IOA 31 IOA H161 1H16 H 0 0 N N N -2.871 6.252 15.121 -1.045 -1.714 -4.693 H161 IOA 32 IOA H181 1H18 H 0 0 N N N -0.026 9.556 15.915 2.388 0.127 -6.434 H181 IOA 33 IOA H191 1H19 H 0 0 N N N 0.453 9.746 13.368 2.254 1.943 -4.777 H191 IOA 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 IOA C01 C02 DOUB Y N 1 IOA C01 C06 SING Y N 2 IOA C01 H011 SING N N 3 IOA C02 C03 SING Y N 4 IOA C02 H021 SING N N 5 IOA C03 C04 DOUB Y N 6 IOA C03 S11 SING N N 7 IOA C04 C05 SING Y N 8 IOA C04 H041 SING N N 9 IOA C05 C06 DOUB Y N 10 IOA C05 H051 SING N N 11 IOA C06 C07 SING N N 12 IOA C07 O08 DOUB N N 13 IOA C07 N09 SING N N 14 IOA N09 C10 SING N N 15 IOA N09 H091 SING N N 16 IOA C10 C15 SING N N 17 IOA C10 H101 SING N N 18 IOA C10 H102 SING N N 19 IOA S11 NP2 SING N N 20 IOA S11 O13 DOUB N N 21 IOA S11 O14 DOUB N N 22 IOA NP2 HP21 SING N N 23 IOA NP2 HP22 SING N N 24 IOA C15 C16 DOUB Y N 25 IOA C15 C20 SING Y N 26 IOA C16 C17 SING Y N 27 IOA C16 H161 SING N N 28 IOA C17 C18 DOUB Y N 29 IOA C17 F22 SING N N 30 IOA C18 C19 SING Y N 31 IOA C18 H181 SING N N 32 IOA C19 C20 DOUB Y N 33 IOA C19 H191 SING N N 34 IOA 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 IOA SMILES ACDLabs 10.04 "Fc1ccc(F)cc1CNC(=O)c2ccc(cc2)S(=O)(=O)N" IOA SMILES_CANONICAL CACTVS 3.341 "N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cc(F)ccc2F" IOA SMILES CACTVS 3.341 "N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cc(F)ccc2F" IOA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)NCc2cc(ccc2F)F)S(=O)(=O)N" IOA SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)NCc2cc(ccc2F)F)S(=O)(=O)N" IOA InChI InChI 1.03 "InChI=1S/C14H12F2N2O3S/c15-11-3-6-13(16)10(7-11)8-18-14(19)9-1-4-12(5-2-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)" IOA InChIKey InChI 1.03 KEGUALXMKQVDIO-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 IOA "SYSTEMATIC NAME" ACDLabs 10.04 "N-(2,5-difluorobenzyl)-4-sulfamoylbenzamide" IOA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2,5-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 IOA "Create component" 2001-03-21 RCSB IOA "Modify descriptor" 2011-06-04 RCSB #