data_IOE # _chem_comp.id IOE _chem_comp.name "4-(AMINOSULFONYL)-N-[(2,4,6-TRIFLUOROPHENYL)METHYL]-BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 F3 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 344.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IOE _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 1I9P _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 IOE C01 C01 C 0 1 Y N N -3.851 1.617 14.743 -1.859 -0.025 2.467 C01 IOE 1 IOE C02 C02 C 0 1 Y N N -4.180 0.463 15.489 -1.255 0.011 3.707 C02 IOE 2 IOE C03 C03 C 0 1 Y N N -5.554 0.241 15.911 0.122 0.070 3.807 C03 IOE 3 IOE C04 C04 C 0 1 Y N N -6.505 1.204 15.558 0.905 0.096 2.666 C04 IOE 4 IOE C05 C05 C 0 1 Y N N -6.137 2.352 14.810 0.314 0.054 1.420 C05 IOE 5 IOE C06 C06 C 0 1 Y N N -4.831 2.576 14.392 -1.075 -0.004 1.312 C06 IOE 6 IOE C07 C07 C 0 1 N N N -4.464 3.827 13.564 -1.715 -0.044 -0.020 C07 IOE 7 IOE O08 O08 O 0 1 N N N -5.418 4.603 13.297 -2.926 -0.096 -0.111 O08 IOE 8 IOE N09 N09 N 0 1 N N N -3.129 4.166 13.066 -0.956 -0.024 -1.133 N09 IOE 9 IOE C10 C10 C 0 1 N N N -2.308 4.994 13.939 -1.590 -0.063 -2.453 C10 IOE 10 IOE S11 S11 S 0 1 N N N -5.944 -1.263 16.865 0.885 0.118 5.395 S11 IOE 11 IOE NP2 NP2 N 0 1 N N N -5.391 -2.719 16.119 1.165 -1.447 5.857 NP2 IOE 12 IOE O13 O13 O 0 1 N N N -7.409 -1.091 17.027 -0.106 0.611 6.285 O13 IOE 13 IOE O14 O14 O 0 1 N N N -5.324 -0.927 18.185 2.167 0.695 5.190 O14 IOE 14 IOE C15 C15 C 0 1 Y N N -2.547 6.376 14.134 -0.528 -0.030 -3.521 C15 IOE 15 IOE C16 C16 C 0 1 Y N N -3.481 7.105 13.243 0.010 -1.212 -4.000 C16 IOE 16 IOE C17 C17 C 0 1 Y N N -3.696 8.547 13.492 0.985 -1.181 -4.982 C17 IOE 17 IOE C18 C18 C 0 1 Y N N -3.003 9.239 14.591 1.422 0.032 -5.485 C18 IOE 18 IOE C19 C19 C 0 1 Y N N -2.084 8.492 15.451 0.884 1.214 -5.007 C19 IOE 19 IOE C20 C20 C 0 1 Y N N -1.853 7.076 15.235 -0.094 1.183 -4.028 C20 IOE 20 IOE F21 F21 F 0 1 N N N -0.993 6.394 16.051 -0.620 2.336 -3.561 F21 IOE 21 IOE F22 F22 F 0 1 N N N -3.214 10.574 14.805 2.375 0.062 -6.443 F22 IOE 22 IOE F23 F23 F 0 1 N N N -4.128 6.478 12.216 -0.416 -2.396 -3.510 F23 IOE 23 IOE H011 1H01 H 0 0 N N N -2.805 1.772 14.427 -2.935 -0.071 2.390 H011 IOE 24 IOE H021 1H02 H 0 0 N N N -3.378 -0.252 15.737 -1.860 -0.005 4.601 H021 IOE 25 IOE H041 1H04 H 0 0 N N N -7.552 1.057 15.871 1.980 0.142 2.751 H041 IOE 26 IOE H051 1H05 H 0 0 N N N -6.899 3.102 14.541 0.926 0.071 0.530 H051 IOE 27 IOE H091 1H09 H 0 0 N N N -2.789 3.842 12.160 0.010 0.017 -1.060 H091 IOE 28 IOE H101 1H10 H 0 0 N N N -2.296 4.511 14.944 -2.172 -0.980 -2.549 H101 IOE 29 IOE H102 2H10 H 0 0 N N N -1.249 4.880 13.608 -2.247 0.798 -2.566 H102 IOE 30 IOE HP21 1HP2 H 0 0 N N N -5.609 -3.560 16.652 1.584 -1.633 6.712 HP21 IOE 31 IOE HP22 2HP2 H 0 0 N N N -4.391 -2.666 15.922 0.907 -2.178 5.274 HP22 IOE 32 IOE H171 1H17 H 0 0 N N N -4.385 9.116 12.846 1.405 -2.103 -5.356 H171 IOE 33 IOE H191 1H19 H 0 0 N N N -1.557 9.003 16.274 1.225 2.161 -5.399 H191 IOE 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 IOE C01 C02 DOUB Y N 1 IOE C01 C06 SING Y N 2 IOE C01 H011 SING N N 3 IOE C02 C03 SING Y N 4 IOE C02 H021 SING N N 5 IOE C03 C04 DOUB Y N 6 IOE C03 S11 SING N N 7 IOE C04 C05 SING Y N 8 IOE C04 H041 SING N N 9 IOE C05 C06 DOUB Y N 10 IOE C05 H051 SING N N 11 IOE C06 C07 SING N N 12 IOE C07 O08 DOUB N N 13 IOE C07 N09 SING N N 14 IOE N09 C10 SING N N 15 IOE N09 H091 SING N N 16 IOE C10 C15 SING N N 17 IOE C10 H101 SING N N 18 IOE C10 H102 SING N N 19 IOE S11 NP2 SING N N 20 IOE S11 O13 DOUB N N 21 IOE S11 O14 DOUB N N 22 IOE NP2 HP21 SING N N 23 IOE NP2 HP22 SING N N 24 IOE C15 C16 DOUB Y N 25 IOE C15 C20 SING Y N 26 IOE C16 C17 SING Y N 27 IOE C16 F23 SING N N 28 IOE C17 C18 DOUB Y N 29 IOE C17 H171 SING N N 30 IOE C18 C19 SING Y N 31 IOE C18 F22 SING N N 32 IOE C19 C20 DOUB Y N 33 IOE C19 H191 SING N N 34 IOE 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 IOE SMILES ACDLabs 10.04 "Fc1cc(F)cc(F)c1CNC(=O)c2ccc(cc2)S(=O)(=O)N" IOE SMILES_CANONICAL CACTVS 3.341 "N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2c(F)cc(F)cc2F" IOE SMILES CACTVS 3.341 "N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2c(F)cc(F)cc2F" IOE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)NCc2c(cc(cc2F)F)F)S(=O)(=O)N" IOE SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)NCc2c(cc(cc2F)F)F)S(=O)(=O)N" IOE InChI InChI 1.03 "InChI=1S/C14H11F3N2O3S/c15-9-5-12(16)11(13(17)6-9)7-19-14(20)8-1-3-10(4-2-8)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)" IOE InChIKey InChI 1.03 DVTYOTODFLDHRL-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 IOE "SYSTEMATIC NAME" ACDLabs 10.04 "4-sulfamoyl-N-(2,4,6-trifluorobenzyl)benzamide" IOE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-sulfamoyl-N-[(2,4,6-trifluorophenyl)methyl]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 IOE "Create component" 2001-03-21 RCSB IOE "Modify descriptor" 2011-06-04 RCSB #