data_56Q # _chem_comp.id 56Q _chem_comp.name "N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-methyl-D-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 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 2015-08-05 _chem_comp.pdbx_modified_date 2015-11-06 _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 290.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 56Q _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 5D1S _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 56Q C1 C1 C 0 1 N N R 11.794 18.815 26.578 -1.865 -0.667 -0.175 C1 56Q 1 56Q C2 C2 C 0 1 N N N 12.583 18.906 27.890 -3.356 -0.454 -0.132 C2 56Q 2 56Q O5 O1 O 0 1 N N N 14.289 20.271 28.934 -5.582 -1.301 0.107 O5 56Q 3 56Q N6 N1 N 0 1 N N N 10.297 18.884 26.535 -1.194 0.616 -0.402 N6 56Q 4 56Q C10 C3 C 0 1 Y N N 9.217 20.830 27.856 1.474 0.585 0.270 C10 56Q 5 56Q C11 C4 C 0 1 Y N N 8.174 20.359 28.674 1.913 -0.626 0.772 C11 56Q 6 56Q C12 C5 C 0 1 Y N N 7.983 20.905 29.949 3.159 -1.110 0.420 C12 56Q 7 56Q C13 C6 C 0 1 Y N N 8.835 21.906 30.391 3.968 -0.381 -0.435 C13 56Q 8 56Q C14 C7 C 0 1 Y N N 9.868 22.381 29.589 3.527 0.832 -0.937 C14 56Q 9 56Q C15 C8 C 0 1 Y N N 10.057 21.841 28.323 2.281 1.314 -0.584 C15 56Q 10 56Q C18 C9 C 0 1 N N N 9.568 17.618 26.605 -1.477 1.385 -1.617 C18 56Q 11 56Q C28 C10 C 0 1 N N N 12.302 17.559 25.864 -1.519 -1.631 -1.312 C28 56Q 12 56Q N4 N2 N 0 1 N N N 13.432 19.933 27.898 -4.180 -1.501 0.067 N4 56Q 13 56Q O3 O2 O 0 1 N N N 12.509 18.111 28.831 -3.814 0.660 -0.277 O3 56Q 14 56Q S7 S1 S 0 1 N N N 9.464 20.208 26.386 -0.118 1.197 0.714 S7 56Q 15 56Q O8 O3 O 0 1 N N N 8.160 20.047 25.778 -0.071 2.605 0.531 O8 56Q 16 56Q O9 O4 O 0 1 N N N 10.203 21.146 25.583 -0.452 0.584 1.951 O9 56Q 17 56Q F16 F1 F 0 1 N N N 8.657 22.437 31.607 5.186 -0.853 -0.780 F16 56Q 18 56Q C17 C11 C 0 1 N N N 6.869 20.417 30.858 3.637 -2.430 0.968 C17 56Q 19 56Q H1 H1 H 0 1 N N N 12.148 19.659 25.968 -1.530 -1.088 0.773 H1 56Q 20 56Q H2 H2 H 0 1 N N N 14.192 19.645 29.642 -6.090 -2.111 0.255 H2 56Q 21 56Q H3 H3 H 0 1 N N N 7.520 19.576 28.318 1.282 -1.194 1.439 H3 56Q 22 56Q H4 H4 H 0 1 N N N 10.519 23.164 29.948 4.157 1.401 -1.605 H4 56Q 23 56Q H5 H5 H 0 1 N N N 10.858 22.206 27.697 1.936 2.259 -0.976 H5 56Q 24 56Q H6 H6 H 0 1 N N N 10.283 16.788 26.708 -2.312 2.061 -1.433 H6 56Q 25 56Q H7 H7 H 0 1 N N N 8.894 17.631 27.474 -0.596 1.964 -1.894 H7 56Q 26 56Q H8 H8 H 0 1 N N N 8.979 17.483 25.686 -1.734 0.703 -2.427 H8 56Q 27 56Q H9 H9 H 0 1 N N N 13.401 17.530 25.909 -2.018 -2.585 -1.143 H9 56Q 28 56Q H10 H10 H 0 1 N N N 11.892 16.666 26.357 -1.854 -1.209 -2.260 H10 56Q 29 56Q H11 H11 H 0 1 N N N 11.978 17.579 24.813 -0.441 -1.785 -1.343 H11 56Q 30 56Q H12 H12 H 0 1 N N N 13.453 20.512 27.083 -3.814 -2.392 0.183 H12 56Q 31 56Q H13 H13 H 0 1 N N N 7.237 19.585 31.476 3.337 -3.233 0.295 H13 56Q 32 56Q H14 H14 H 0 1 N N N 6.541 21.240 31.510 4.724 -2.415 1.054 H14 56Q 33 56Q H15 H15 H 0 1 N N N 6.022 20.073 30.247 3.197 -2.596 1.951 H15 56Q 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 56Q O9 S7 DOUB N N 1 56Q O8 S7 DOUB N N 2 56Q C28 C1 SING N N 3 56Q S7 N6 SING N N 4 56Q S7 C10 SING N N 5 56Q N6 C1 SING N N 6 56Q N6 C18 SING N N 7 56Q C1 C2 SING N N 8 56Q C10 C15 DOUB Y N 9 56Q C10 C11 SING Y N 10 56Q C2 N4 SING N N 11 56Q C2 O3 DOUB N N 12 56Q N4 O5 SING N N 13 56Q C15 C14 SING Y N 14 56Q C11 C12 DOUB Y N 15 56Q C14 C13 DOUB Y N 16 56Q C12 C13 SING Y N 17 56Q C12 C17 SING N N 18 56Q C13 F16 SING N N 19 56Q C1 H1 SING N N 20 56Q O5 H2 SING N N 21 56Q C11 H3 SING N N 22 56Q C14 H4 SING N N 23 56Q C15 H5 SING N N 24 56Q C18 H6 SING N N 25 56Q C18 H7 SING N N 26 56Q C18 H8 SING N N 27 56Q C28 H9 SING N N 28 56Q C28 H10 SING N N 29 56Q C28 H11 SING N N 30 56Q N4 H12 SING N N 31 56Q C17 H13 SING N N 32 56Q C17 H14 SING N N 33 56Q C17 H15 SING N N 34 # 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 56Q SMILES ACDLabs 12.01 "C(C(NO)=O)(N(C)S(c1ccc(c(c1)C)F)(=O)=O)C" 56Q InChI InChI 1.03 "InChI=1S/C11H15FN2O4S/c1-7-6-9(4-5-10(7)12)19(17,18)14(3)8(2)11(15)13-16/h4-6,8,16H,1-3H3,(H,13,15)/t8-/m1/s1" 56Q InChIKey InChI 1.03 WVQNSSTZICUBDI-MRVPVSSYSA-N 56Q SMILES_CANONICAL CACTVS 3.385 "C[C@@H](N(C)[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO" 56Q SMILES CACTVS 3.385 "C[CH](N(C)[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO" 56Q SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1F)S(=O)(=O)N(C)[C@H](C)C(=O)NO" 56Q SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1F)S(=O)(=O)N(C)C(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 56Q "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-methyl-D-alaninamide" 56Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-[(4-fluoranyl-3-methyl-phenyl)sulfonyl-methyl-amino]-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 56Q "Create component" 2015-08-05 RCSB 56Q "Initial release" 2015-11-11 RCSB #