data_30O # _chem_comp.id 30O _chem_comp.name "N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(4-nitrobenzyl)-D-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 F N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-15 _chem_comp.pdbx_modified_date 2014-11-07 _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 411.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 30O _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 4PKT _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 30O C21 C1 C 0 1 Y N N 22.735 22.587 27.464 -3.859 -1.563 -0.042 C21 30O 1 30O C20 C2 C 0 1 Y N N 21.671 21.868 27.995 -2.511 -1.347 -0.261 C20 30O 2 30O C22 C3 C 0 1 Y N N 22.762 22.878 26.101 -4.775 -0.571 -0.337 C22 30O 3 30O C23 C4 C 0 1 Y N N 21.719 22.443 25.278 -4.344 0.638 -0.850 C23 30O 4 30O C24 C5 C 0 1 Y N N 20.645 21.727 25.804 -2.996 0.855 -1.068 C24 30O 5 30O C19 C6 C 0 1 Y N N 20.632 21.440 27.168 -2.079 -0.135 -0.768 C19 30O 6 30O C18 C7 C 0 1 N N N 19.497 20.676 27.807 -0.610 0.101 -1.006 C18 30O 7 30O N6 N1 N 0 1 N N N 18.997 19.506 27.095 0.053 0.380 0.271 N6 30O 8 30O C1 C8 C 0 1 N N R 17.531 19.602 26.895 0.084 1.747 0.797 C1 30O 9 30O C28 C9 C 0 1 N N N 17.176 20.952 26.276 -1.346 2.269 0.945 C28 30O 10 30O C2 C10 C 0 1 N N N 16.668 19.443 28.149 0.847 2.633 -0.154 C2 30O 11 30O N4 N2 N 0 1 N N N 15.641 18.579 28.155 1.393 3.783 0.289 N4 30O 12 30O O5 O1 O 0 1 N N N 14.812 18.573 29.213 2.109 4.616 -0.604 O5 30O 13 30O O3 O2 O 0 1 N N N 16.819 20.194 29.396 0.971 2.311 -1.316 O3 30O 14 30O S7 S1 S 0 1 N N N 19.917 18.292 26.759 0.766 -0.851 1.119 S7 30O 15 30O O8 O3 O 0 1 N N N 21.205 18.628 26.186 0.790 -0.440 2.479 O8 30O 16 30O O9 O4 O 0 1 N N N 19.223 17.378 25.893 0.146 -2.052 0.681 O9 30O 17 30O C10 C11 C 0 1 Y N N 20.110 17.683 28.224 2.446 -0.939 0.596 C10 30O 18 30O C15 C12 C 0 1 Y N N 19.127 16.836 28.739 3.428 -0.280 1.313 C15 30O 19 30O C14 C13 C 0 1 Y N N 19.278 16.333 30.021 4.746 -0.348 0.904 C14 30O 20 30O C13 C14 C 0 1 Y N N 20.385 16.693 30.787 5.084 -1.077 -0.224 C13 30O 21 30O F16 F1 F 0 1 N N N 20.508 16.187 32.023 6.372 -1.145 -0.625 F16 30O 22 30O C12 C15 C 0 1 Y N N 21.356 17.552 30.284 4.100 -1.737 -0.941 C12 30O 23 30O C11 C16 C 0 1 Y N N 21.215 18.056 28.997 2.783 -1.672 -0.527 C11 30O 24 30O C17 C17 C 0 1 N N N 22.552 17.942 31.119 4.465 -2.531 -2.168 C17 30O 25 30O N1 N3 N 1 1 N N N 23.846 23.605 25.574 -6.218 -0.803 -0.103 N1 30O 26 30O O1 O5 O 0 1 N N N 23.898 23.875 24.382 -7.025 0.071 -0.363 O1 30O 27 30O O4 O6 O -1 1 N N N 24.747 23.970 26.322 -6.598 -1.869 0.349 O4 30O 28 30O H1 H1 H 0 1 N N N 23.538 22.919 28.105 -4.196 -2.509 0.355 H1 30O 29 30O H2 H2 H 0 1 N N N 21.648 21.640 29.050 -1.796 -2.123 -0.035 H2 30O 30 30O H3 H3 H 0 1 N N N 21.746 22.665 24.221 -5.060 1.411 -1.084 H3 30O 31 30O H4 H4 H 0 1 N N N 19.837 21.400 25.166 -2.659 1.799 -1.469 H4 30O 32 30O H5 H5 H 0 1 N N N 18.656 21.374 27.929 -0.168 -0.786 -1.459 H5 30O 33 30O H6 H6 H 0 1 N N N 19.840 20.340 28.796 -0.483 0.952 -1.675 H6 30O 34 30O H7 H7 H 0 1 N N N 17.230 18.820 26.183 0.575 1.750 1.770 H7 30O 35 30O H8 H8 H 0 1 N N N 16.087 21.015 26.131 -1.947 1.535 1.480 H8 30O 36 30O H9 H9 H 0 1 N N N 17.504 21.760 26.946 -1.334 3.206 1.503 H9 30O 37 30O H10 H10 H 0 1 N N N 17.681 21.054 25.304 -1.775 2.440 -0.043 H10 30O 38 30O H11 H11 H 0 1 N N N 15.496 17.953 27.389 1.294 4.041 1.219 H11 30O 39 30O H12 H12 H 0 1 N N N 15.125 19.190 29.864 2.463 5.418 -0.196 H12 30O 40 30O H13 H13 H 0 1 N N N 18.262 16.577 28.147 3.164 0.288 2.193 H13 30O 41 30O H14 H14 H 0 1 N N N 18.537 15.661 30.427 5.513 0.167 1.463 H14 30O 42 30O H15 H15 H 0 1 N N N 21.955 18.732 28.595 2.016 -2.190 -1.083 H15 30O 43 30O H16 H16 H 0 1 N N N 22.317 18.848 31.696 4.691 -3.558 -1.883 H16 30O 44 30O H17 H17 H 0 1 N N N 22.800 17.122 31.809 3.630 -2.523 -2.868 H17 30O 45 30O H18 H18 H 0 1 N N N 23.410 18.139 30.460 5.340 -2.085 -2.642 H18 30O 46 # 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 30O O1 N1 DOUB N N 1 30O C23 C24 DOUB Y N 2 30O C23 C22 SING Y N 3 30O N1 C22 SING N N 4 30O N1 O4 SING N N 5 30O C24 C19 SING Y N 6 30O O9 S7 DOUB N N 7 30O C22 C21 DOUB Y N 8 30O O8 S7 DOUB N N 9 30O C28 C1 SING N N 10 30O S7 N6 SING N N 11 30O S7 C10 SING N N 12 30O C1 N6 SING N N 13 30O C1 C2 SING N N 14 30O N6 C18 SING N N 15 30O C19 C18 SING N N 16 30O C19 C20 DOUB Y N 17 30O C21 C20 SING Y N 18 30O C2 N4 SING N N 19 30O C2 O3 DOUB N N 20 30O N4 O5 SING N N 21 30O C10 C15 DOUB Y N 22 30O C10 C11 SING Y N 23 30O C15 C14 SING Y N 24 30O C11 C12 DOUB Y N 25 30O C14 C13 DOUB Y N 26 30O C12 C13 SING Y N 27 30O C12 C17 SING N N 28 30O C13 F16 SING N N 29 30O C21 H1 SING N N 30 30O C20 H2 SING N N 31 30O C23 H3 SING N N 32 30O C24 H4 SING N N 33 30O C18 H5 SING N N 34 30O C18 H6 SING N N 35 30O C1 H7 SING N N 36 30O C28 H8 SING N N 37 30O C28 H9 SING N N 38 30O C28 H10 SING N N 39 30O N4 H11 SING N N 40 30O O5 H12 SING N N 41 30O C15 H13 SING N N 42 30O C14 H14 SING N N 43 30O C11 H15 SING N N 44 30O C17 H16 SING N N 45 30O C17 H17 SING N N 46 30O C17 H18 SING N N 47 # 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 30O SMILES ACDLabs 12.01 "Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C)Cc2ccc([N+]([O-])=O)cc2)C" 30O InChI InChI 1.03 "InChI=1S/C17H18FN3O6S/c1-11-9-15(7-8-16(11)18)28(26,27)20(12(2)17(22)19-23)10-13-3-5-14(6-4-13)21(24)25/h3-9,12,23H,10H2,1-2H3,(H,19,22)/t12-/m1/s1" 30O InChIKey InChI 1.03 CUVKDHHEPRADRD-GFCCVEGCSA-N 30O SMILES_CANONICAL CACTVS 3.385 "C[C@@H](N(Cc1ccc(cc1)[N+]([O-])=O)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO" 30O SMILES CACTVS 3.385 "C[CH](N(Cc1ccc(cc1)[N+]([O-])=O)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO" 30O SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1F)S(=O)(=O)N(Cc2ccc(cc2)[N+](=O)[O-])[C@H](C)C(=O)NO" 30O SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1F)S(=O)(=O)N(Cc2ccc(cc2)[N+](=O)[O-])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 30O "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(4-nitrobenzyl)-D-alaninamide" 30O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-[(4-fluoranyl-3-methyl-phenyl)sulfonyl-[(4-nitrophenyl)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 30O "Create component" 2014-05-15 RCSB 30O "Modify descriptor" 2014-09-05 RCSB 30O "Initial release" 2014-11-12 RCSB #