data_30R # _chem_comp.id 30R _chem_comp.name "N~2~-[4-(aminomethyl)benzyl]-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 F N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-15 _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 395.448 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 30R _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 4PKV _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 30R C1 C1 C 0 1 N N R 11.584 19.118 26.679 0.313 1.563 0.501 C1 30R 1 30R C2 C2 C 0 1 N N N 12.351 19.200 28.001 -0.854 2.283 -0.124 C2 30R 2 30R C3 C3 C 0 1 N N N 4.545 15.420 25.512 6.762 -0.598 -0.222 C3 30R 3 30R O3 O1 O 0 1 N N N 12.319 18.210 29.079 -1.795 1.651 -0.556 O3 30R 4 30R N4 N1 N 0 1 N N N 13.166 20.245 28.231 -0.853 3.628 -0.202 N4 30R 5 30R N5 N2 N 0 1 N N N 3.812 15.086 26.768 7.010 -0.404 1.213 N5 30R 6 30R C10 C4 C 0 1 Y N N 8.614 20.810 27.924 -2.052 -0.931 0.492 C10 30R 7 30R C11 C5 C 0 1 Y N N 7.518 20.131 28.466 -2.628 -1.567 -0.592 C11 30R 8 30R C12 C6 C 0 1 Y N N 7.062 20.440 29.739 -3.991 -1.475 -0.803 C12 30R 9 30R C13 C7 C 0 1 Y N N 7.707 21.423 30.473 -4.779 -0.747 0.072 C13 30R 10 30R C14 C8 C 0 1 Y N N 8.809 22.104 29.948 -4.201 -0.111 1.157 C14 30R 11 30R C15 C9 C 0 1 Y N N 9.267 21.798 28.668 -2.838 -0.203 1.366 C15 30R 12 30R C17 C10 C 0 1 N N N 5.879 19.709 30.329 -4.619 -2.168 -1.985 C17 30R 13 30R C18 C11 C 0 1 N N N 9.631 17.796 27.081 1.112 -0.039 -1.297 C18 30R 14 30R C19 C12 C 0 1 Y N N 8.317 17.206 26.592 2.586 -0.184 -1.016 C19 30R 15 30R C20 C13 C 0 1 Y N N 8.048 16.945 25.245 3.412 0.922 -1.072 C20 30R 16 30R C21 C14 C 0 1 Y N N 6.820 16.370 24.888 4.764 0.788 -0.814 C21 30R 17 30R C22 C15 C 0 1 Y N N 5.875 16.045 25.873 5.289 -0.452 -0.502 C22 30R 18 30R C23 C16 C 0 1 Y N N 6.155 16.295 27.215 4.462 -1.558 -0.446 C23 30R 19 30R C24 C17 C 0 1 Y N N 7.373 16.865 27.569 3.109 -1.423 -0.698 C24 30R 20 30R C28 C18 C 0 1 N N N 12.104 17.855 25.979 0.118 1.495 2.017 C28 30R 21 30R N6 N3 N 0 1 N N N 10.083 19.144 26.700 0.397 0.205 -0.042 N6 30R 22 30R O5 O2 O 0 1 N N N 13.937 20.275 29.338 -1.950 4.304 -0.790 O5 30R 23 30R S7 S1 S 0 1 N N N 9.136 20.400 26.457 -0.315 -1.054 0.763 S7 30R 24 30R O8 O3 O 0 1 N N N 7.967 20.198 25.603 -0.108 -0.813 2.148 O8 30R 25 30R O9 O4 O 0 1 N N N 9.868 21.495 25.860 0.110 -2.241 0.108 O9 30R 26 30R F16 F1 F 0 1 N N N 7.252 21.721 31.705 -6.111 -0.657 -0.134 F16 30R 27 30R H1 H1 H 0 1 N N N 11.912 19.973 26.070 1.234 2.102 0.277 H1 30R 28 30R H2 H2 H 0 1 N N N 3.953 16.130 24.916 7.316 0.150 -0.790 H2 30R 29 30R H3 H3 H 0 1 N N N 4.714 14.503 24.928 7.091 -1.594 -0.516 H3 30R 30 30R H4 H4 H 0 1 N N N 13.201 21.003 27.579 -0.101 4.134 0.143 H4 30R 31 30R H5 H5 H 0 1 N N N 2.931 14.672 26.540 7.991 -0.497 1.427 H5 30R 32 30R H6 H6 H 0 1 N N N 4.353 14.442 27.308 6.655 0.488 1.524 H6 30R 33 30R H8 H8 H 0 1 N N N 7.024 19.362 27.890 -2.013 -2.135 -1.275 H8 30R 34 30R H9 H9 H 0 1 N N N 9.304 22.865 30.533 -4.814 0.458 1.840 H9 30R 35 30R H10 H10 H 0 1 N N N 10.118 22.319 28.254 -2.386 0.293 2.212 H10 30R 36 30R H11 H11 H 0 1 N N N 6.231 18.819 30.871 -4.915 -3.178 -1.699 H11 30R 37 30R H12 H12 H 0 1 N N N 5.346 20.375 31.024 -5.497 -1.610 -2.309 H12 30R 38 30R H13 H13 H 0 1 N N N 5.198 19.402 29.522 -3.899 -2.218 -2.802 H13 30R 39 30R H14 H14 H 0 1 N N N 9.578 17.791 28.180 0.953 0.800 -1.975 H14 30R 40 30R H15 H15 H 0 1 N N N 10.419 17.104 26.748 0.738 -0.953 -1.757 H15 30R 41 30R H16 H16 H 0 1 N N N 8.779 17.184 24.487 3.002 1.891 -1.316 H16 30R 42 30R H17 H17 H 0 1 N N N 6.600 16.176 23.849 5.410 1.653 -0.858 H17 30R 43 30R H18 H18 H 0 1 N N N 5.430 16.047 27.976 4.872 -2.527 -0.202 H18 30R 44 30R H19 H19 H 0 1 N N N 7.594 17.047 28.610 2.463 -2.287 -0.651 H19 30R 45 30R H20 H20 H 0 1 N N N 13.204 17.862 25.978 0.893 0.867 2.455 H20 30R 46 30R H21 H21 H 0 1 N N N 11.744 16.964 26.515 0.184 2.499 2.437 H21 30R 47 30R H22 H22 H 0 1 N N N 11.737 17.833 24.942 -0.861 1.072 2.239 H22 30R 48 30R H23 H23 H 0 1 N N N 13.760 19.507 29.869 -1.859 5.267 -0.800 H23 30R 49 # 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 30R C21 C20 DOUB Y N 1 30R C21 C22 SING Y N 2 30R C20 C19 SING Y N 3 30R C3 C22 SING N N 4 30R C3 N5 SING N N 5 30R O8 S7 DOUB N N 6 30R O9 S7 DOUB N N 7 30R C22 C23 DOUB Y N 8 30R C28 C1 SING N N 9 30R S7 N6 SING N N 10 30R S7 C10 SING N N 11 30R C19 C18 SING N N 12 30R C19 C24 DOUB Y N 13 30R C1 N6 SING N N 14 30R C1 C2 SING N N 15 30R N6 C18 SING N N 16 30R C23 C24 SING Y N 17 30R C10 C11 DOUB Y N 18 30R C10 C15 SING Y N 19 30R C2 N4 SING N N 20 30R C2 O3 DOUB N N 21 30R N4 O5 SING N N 22 30R C11 C12 SING Y N 23 30R C15 C14 DOUB Y N 24 30R C12 C17 SING N N 25 30R C12 C13 DOUB Y N 26 30R C14 C13 SING Y N 27 30R C13 F16 SING N N 28 30R C1 H1 SING N N 29 30R C3 H2 SING N N 30 30R C3 H3 SING N N 31 30R N4 H4 SING N N 32 30R N5 H5 SING N N 33 30R N5 H6 SING N N 34 30R C11 H8 SING N N 35 30R C14 H9 SING N N 36 30R C15 H10 SING N N 37 30R C17 H11 SING N N 38 30R C17 H12 SING N N 39 30R C17 H13 SING N N 40 30R C18 H14 SING N N 41 30R C18 H15 SING N N 42 30R C20 H16 SING N N 43 30R C21 H17 SING N N 44 30R C23 H18 SING N N 45 30R C24 H19 SING N N 46 30R C28 H20 SING N N 47 30R C28 H21 SING N N 48 30R C28 H22 SING N N 49 30R O5 H23 SING N N 50 # 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 30R SMILES ACDLabs 12.01 "Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C)Cc2ccc(cc2)CN)C" 30R InChI InChI 1.03 "InChI=1S/C18H22FN3O4S/c1-12-9-16(7-8-17(12)19)27(25,26)22(13(2)18(23)21-24)11-15-5-3-14(10-20)4-6-15/h3-9,13,24H,10-11,20H2,1-2H3,(H,21,23)/t13-/m1/s1" 30R InChIKey InChI 1.03 CWTKLEFNKQTFGU-CYBMUJFWSA-N 30R SMILES_CANONICAL CACTVS 3.385 "C[C@@H](N(Cc1ccc(CN)cc1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO" 30R SMILES CACTVS 3.385 "C[CH](N(Cc1ccc(CN)cc1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO" 30R SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1F)S(=O)(=O)N(Cc2ccc(cc2)CN)[C@H](C)C(=O)NO" 30R SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1F)S(=O)(=O)N(Cc2ccc(cc2)CN)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 30R "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[4-(aminomethyl)benzyl]-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide" 30R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-[[4-(aminomethyl)phenyl]methyl-(4-fluoranyl-3-methyl-phenyl)sulfonyl-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 30R "Create component" 2014-05-15 RCSB 30R "Modify descriptor" 2014-09-05 RCSB 30R "Initial release" 2014-11-12 RCSB #