data_407 # _chem_comp.id 407 _chem_comp.name "N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 F N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-16 _chem_comp.pdbx_modified_date 2015-09-04 _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 276.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 407 _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 4WF6 _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 407 C1 C1 C 0 1 N N N 12.475 18.527 27.422 -3.301 0.497 0.199 C1 407 1 407 C2 C2 C 0 1 N N R 11.744 18.085 26.188 -1.807 0.382 0.033 C2 407 2 407 N3 N1 N 0 1 N N N 13.502 19.353 27.256 -3.924 1.655 -0.096 N3 407 3 407 O4 O1 O 0 1 N N N 12.127 18.131 28.521 -3.942 -0.454 0.592 O4 407 4 407 O5 O2 O 0 1 N N N 14.197 19.798 28.376 -5.328 1.761 0.054 O5 407 5 407 C6 C3 C 0 1 N N N 12.374 16.804 25.654 -1.114 1.408 0.932 C6 407 6 407 N7 N2 N 0 1 N N N 10.332 17.886 26.468 -1.376 -0.966 0.409 N7 407 7 407 S8 S1 S 0 1 N N N 9.302 19.084 26.203 -0.125 -1.691 -0.398 S8 407 8 407 O9 O3 O 0 1 N N N 8.064 18.549 25.709 0.069 -2.958 0.216 O9 407 9 407 O10 O4 O 0 1 N N N 9.840 19.996 25.234 -0.397 -1.533 -1.784 O10 407 10 407 C18 C4 C 0 1 Y N N 9.026 19.860 27.570 1.326 -0.749 -0.065 C18 407 11 407 C19 C5 C 0 1 Y N N 8.104 19.374 28.491 1.669 0.306 -0.890 C19 407 12 407 C20 C6 C 0 1 Y N N 7.875 20.075 29.673 2.806 1.046 -0.630 C20 407 13 407 C21 C7 C 0 1 Y N N 8.558 21.251 29.928 3.603 0.730 0.458 C21 407 14 407 C22 C8 C 0 1 Y N N 9.476 21.742 29.008 3.259 -0.327 1.283 C22 407 15 407 C23 C9 C 0 1 Y N N 9.705 21.048 27.826 2.118 -1.062 1.024 C23 407 16 407 F24 F1 F 0 1 N N N 8.328 21.919 31.070 4.716 1.452 0.713 F24 407 17 407 C25 C10 C 0 1 N N N 6.885 19.560 30.684 3.180 2.196 -1.529 C25 407 18 407 H1 H1 H 0 1 N N N 11.852 18.866 25.421 -1.541 0.572 -1.007 H1 407 19 407 H2 H2 H 0 1 N N N 13.771 19.650 26.340 -3.411 2.416 -0.410 H2 407 20 407 H3 H3 H 0 1 N N N 13.816 19.417 29.158 -5.685 2.628 -0.181 H3 407 21 407 H4 H4 H 0 1 N N N 13.441 16.977 25.449 -1.380 1.219 1.972 H4 407 22 407 H5 H5 H 0 1 N N N 12.269 16.005 26.402 -0.034 1.325 0.812 H5 407 23 407 H6 H6 H 0 1 N N N 11.866 16.505 24.725 -1.435 2.412 0.652 H6 407 24 407 H7 H7 H 0 1 N N N 10.030 17.113 25.910 -1.824 -1.435 1.131 H7 407 25 407 H8 H8 H 0 1 N N N 7.568 18.458 28.291 1.047 0.552 -1.738 H8 407 26 407 H9 H9 H 0 1 N N N 10.009 22.659 29.211 3.880 -0.575 2.131 H9 407 27 407 H10 H10 H 0 1 N N N 10.411 21.431 27.104 1.847 -1.884 1.670 H10 407 28 407 H11 H11 H 0 1 N N N 7.398 18.896 31.395 2.720 3.112 -1.158 H11 407 29 407 H12 H12 H 0 1 N N N 6.442 20.407 31.228 4.263 2.312 -1.539 H12 407 30 407 H13 H13 H 0 1 N N N 6.091 19.000 30.168 2.826 1.996 -2.540 H13 407 31 # 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 407 O10 S8 DOUB N N 1 407 C6 C2 SING N N 2 407 O9 S8 DOUB N N 3 407 C2 N7 SING N N 4 407 C2 C1 SING N N 5 407 S8 N7 SING N N 6 407 S8 C18 SING N N 7 407 N3 C1 SING N N 8 407 N3 O5 SING N N 9 407 C1 O4 DOUB N N 10 407 C18 C23 DOUB Y N 11 407 C18 C19 SING Y N 12 407 C23 C22 SING Y N 13 407 C19 C20 DOUB Y N 14 407 C22 C21 DOUB Y N 15 407 C20 C21 SING Y N 16 407 C20 C25 SING N N 17 407 C21 F24 SING N N 18 407 C2 H1 SING N N 19 407 N3 H2 SING N N 20 407 O5 H3 SING N N 21 407 C6 H4 SING N N 22 407 C6 H5 SING N N 23 407 C6 H6 SING N N 24 407 N7 H7 SING N N 25 407 C19 H8 SING N N 26 407 C22 H9 SING N N 27 407 C23 H10 SING N N 28 407 C25 H11 SING N N 29 407 C25 H12 SING N N 30 407 C25 H13 SING N N 31 # 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 407 SMILES ACDLabs 12.01 "Fc1c(cc(cc1)S(=O)(=O)NC(C(=O)NO)C)C" 407 InChI InChI 1.03 "InChI=1S/C10H13FN2O4S/c1-6-5-8(3-4-9(6)11)18(16,17)13-7(2)10(14)12-15/h3-5,7,13,15H,1-2H3,(H,12,14)/t7-/m1/s1" 407 InChIKey InChI 1.03 PGNDHTMCXOFNMS-SSDOTTSWSA-N 407 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](N[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO" 407 SMILES CACTVS 3.385 "C[CH](N[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO" 407 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1F)S(=O)(=O)N[C@H](C)C(=O)NO" 407 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1F)S(=O)(=O)NC(C)C(=O)NO" # 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 407 "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide" 407 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-[(4-fluoranyl-3-methyl-phenyl)sulfonylamino]-N-oxidanyl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 407 "Create component" 2014-09-16 RCSB 407 "Initial release" 2015-09-09 RCSB #