data_5Y0 # _chem_comp.id 5Y0 _chem_comp.name "N-[(2S)-2,3-bis(oxidanyl)propoxy]-3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 F3 I N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]BENZAMIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-15 _chem_comp.pdbx_modified_date 2020-06-17 _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 482.193 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5Y0 _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 4AN3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 5Y0 C13 C13 C 0 1 Y N N 6.215 36.594 4.737 -0.952 -1.159 0.903 C13 5Y0 1 5Y0 C14 C14 C 0 1 Y N N 6.451 37.064 3.427 -1.032 -0.799 -0.435 C14 5Y0 2 5Y0 C15 C15 C 0 1 Y N N 6.559 38.407 3.216 -1.982 0.117 -0.847 C15 5Y0 3 5Y0 C16 C16 C 0 1 Y N N 6.460 39.362 4.238 -2.852 0.674 0.072 C16 5Y0 4 5Y0 C17 C17 C 0 1 Y N N 6.199 38.858 5.530 -2.776 0.317 1.407 C17 5Y0 5 5Y0 C18 C18 C 0 1 Y N N 6.088 37.505 5.762 -1.833 -0.602 1.825 C18 5Y0 6 5Y0 N9 N9 N 0 1 N N N 6.059 35.260 5.013 0.009 -2.086 1.323 N9 5Y0 7 5Y0 C5 C5 C 0 1 Y N N 5.860 34.217 4.145 0.797 -2.744 0.385 C5 5Y0 8 5Y0 C6 C6 C 0 1 Y N N 4.815 33.280 4.230 1.947 -2.125 -0.129 C6 5Y0 9 5Y0 C1 C1 C 0 1 Y N N 4.728 32.234 3.285 2.732 -2.796 -1.071 C1 5Y0 10 5Y0 C2 C2 C 0 1 Y N N 5.704 32.104 2.272 2.374 -4.058 -1.490 C2 5Y0 11 5Y0 C3 C3 C 0 1 Y N N 6.761 33.020 2.227 1.237 -4.670 -0.981 C3 5Y0 12 5Y0 C4 C4 C 0 1 Y N N 6.803 34.055 3.129 0.452 -4.020 -0.044 C4 5Y0 13 5Y0 C10 C10 C 0 1 N N N 3.790 33.349 5.294 2.325 -0.774 0.321 C10 5Y0 14 5Y0 N12 N12 N 0 1 N N N 2.672 32.627 5.234 3.363 -0.137 -0.257 N12 5Y0 15 5Y0 O11 O11 O 0 1 N N N 4.146 33.808 6.381 1.702 -0.234 1.215 O11 5Y0 16 5Y0 O21 O21 O 0 1 N N N 1.931 32.431 6.420 3.726 1.162 0.176 O21 5Y0 17 5Y0 C22 C22 C 0 1 N N N 0.731 31.642 6.505 4.842 1.716 -0.523 C22 5Y0 18 5Y0 C24 C24 C 0 1 N N N 1.889 31.065 8.656 6.256 3.757 -0.805 C24 5Y0 19 5Y0 O26 O26 O 0 1 N N N 0.060 29.671 7.838 5.565 3.010 1.386 O26 5Y0 20 5Y0 O23 O23 O 0 1 N N N 1.854 32.407 9.113 6.458 5.102 -0.369 O23 5Y0 21 5Y0 C25 C25 C 0 1 N N S 0.574 31.013 7.902 5.144 3.113 0.025 C25 5Y0 22 5Y0 I20 I20 I 0 1 N N N 6.661 41.476 3.996 -4.290 2.062 -0.559 I20 5Y0 23 5Y0 F19 F19 F 0 1 N N N 5.847 37.086 7.034 -1.758 -0.951 3.128 F19 5Y0 24 5Y0 F7 F7 F 0 1 N N N 7.825 34.909 3.017 -0.650 -4.624 0.450 F7 5Y0 25 5Y0 F8 F8 F 0 1 N N N 7.756 32.983 1.306 0.895 -5.909 -1.400 F8 5Y0 26 5Y0 H17 H17 H 0 1 N N N 6.084 39.547 6.354 -3.461 0.751 2.121 H17 5Y0 27 5Y0 H14 H14 H 0 1 N N N 6.545 36.371 2.604 -0.352 -1.232 -1.153 H14 5Y0 28 5Y0 H9 H9 H 0 1 N N N 6.095 35.013 5.981 0.125 -2.269 2.268 H9 5Y0 29 5Y0 H15 H15 H 0 1 N N N 6.730 38.754 2.208 -2.044 0.398 -1.888 H15 5Y0 30 5Y0 H241 H241 H 0 0 N N N 1.910 30.349 9.491 5.972 3.754 -1.858 H241 5Y0 31 5Y0 H242 H242 H 0 0 N N N 2.748 30.881 7.994 7.179 3.191 -0.677 H242 5Y0 32 5Y0 H25 H25 H 0 1 N N N -0.146 31.633 8.456 4.246 3.728 -0.033 H25 5Y0 33 5Y0 H23 H23 H 0 1 N N N 2.638 32.591 9.617 7.151 5.573 -0.853 H23 5Y0 34 5Y0 H1 H1 H 0 1 N N N 3.911 31.530 3.337 3.618 -2.326 -1.471 H1 5Y0 35 5Y0 H2 H2 H 0 1 N N N 5.635 31.310 1.543 2.982 -4.575 -2.218 H2 5Y0 36 5Y0 H12 H12 H 0 1 N N N 2.364 32.233 4.368 3.860 -0.567 -0.970 H12 5Y0 37 5Y0 H221 H221 H 0 0 N N N -0.137 32.287 6.302 5.713 1.076 -0.384 H221 5Y0 38 5Y0 H222 H222 H 0 0 N N N 0.775 30.840 5.754 4.607 1.786 -1.585 H222 5Y0 39 5Y0 H26 H26 H 0 1 N N N -0.762 29.669 7.362 6.361 2.475 1.513 H26 5Y0 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 5Y0 I20 C16 SING N N 1 5Y0 C17 C18 DOUB Y N 2 5Y0 C17 C16 SING Y N 3 5Y0 C18 C13 SING Y N 4 5Y0 C18 F19 SING N N 5 5Y0 C13 C14 DOUB Y N 6 5Y0 C13 N9 SING N N 7 5Y0 C14 C15 SING Y N 8 5Y0 C15 C16 DOUB Y N 9 5Y0 C24 C25 SING N N 10 5Y0 C24 O23 SING N N 11 5Y0 N9 C5 SING N N 12 5Y0 C5 C6 SING Y N 13 5Y0 C5 C4 DOUB Y N 14 5Y0 C6 C1 DOUB Y N 15 5Y0 C6 C10 SING N N 16 5Y0 C1 C2 SING Y N 17 5Y0 C2 C3 DOUB Y N 18 5Y0 C3 C4 SING Y N 19 5Y0 C3 F8 SING N N 20 5Y0 C4 F7 SING N N 21 5Y0 C10 O11 DOUB N N 22 5Y0 C10 N12 SING N N 23 5Y0 N12 O21 SING N N 24 5Y0 O21 C22 SING N N 25 5Y0 C22 C25 SING N N 26 5Y0 C25 O26 SING N N 27 5Y0 C17 H17 SING N N 28 5Y0 C14 H14 SING N N 29 5Y0 N9 H9 SING N N 30 5Y0 C15 H15 SING N N 31 5Y0 C24 H241 SING N N 32 5Y0 C24 H242 SING N N 33 5Y0 C25 H25 SING N N 34 5Y0 O23 H23 SING N N 35 5Y0 C1 H1 SING N N 36 5Y0 C2 H2 SING N N 37 5Y0 N12 H12 SING N N 38 5Y0 C22 H221 SING N N 39 5Y0 C22 H222 SING N N 40 5Y0 O26 H26 SING N N 41 # # 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 5Y0 SMILES ACDLabs 12.01 "O=C(NOCC(O)CO)c1c(c(F)c(F)cc1)Nc2ccc(I)cc2F" 5Y0 InChI InChI 1.03 "InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m0/s1" 5Y0 InChIKey InChI 1.03 SUDAHWBOROXANE-VIFPVBQESA-N 5Y0 SMILES_CANONICAL CACTVS 3.385 "OC[C@H](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F" 5Y0 SMILES CACTVS 3.385 "OC[CH](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F" 5Y0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)NOC[C@H](CO)O" 5Y0 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)NOCC(CO)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 5Y0 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[(2S)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide" 5Y0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(2S)-2,3-bis(oxidanyl)propoxy]-3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]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 5Y0 "Create component" 2012-03-15 EBI 5Y0 "Other modification" 2012-03-27 EBI 5Y0 "Initial release" 2012-12-14 RCSB 5Y0 "Modify descriptor" 2014-09-05 RCSB 5Y0 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5Y0 _pdbx_chem_comp_synonyms.name "N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]BENZAMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##