data_56R # _chem_comp.id 56R _chem_comp.name "N~2~-[3-(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 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 395.448 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 56R _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 5D1T _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 56R C1 C1 C 0 1 N N R 11.471 18.820 26.528 2.297 0.290 -0.577 C1 56R 1 56R C2 C2 C 0 1 N N N 12.230 19.030 27.839 3.736 -0.096 -0.349 C2 56R 2 56R C3 C3 C 0 1 N N N 8.485 16.559 21.897 -3.617 -2.263 0.291 C3 56R 3 56R O5 O1 O 0 1 N N N 13.900 20.305 28.949 6.075 0.225 -0.748 O5 56R 4 56R N6 N1 N 0 1 N N N 9.980 18.854 26.537 1.484 -0.168 0.552 N6 56R 5 56R C10 C4 C 0 1 Y N N 8.896 20.778 27.854 -0.731 1.453 0.748 C10 56R 6 56R C11 C5 C 0 1 Y N N 7.922 20.300 28.734 -0.690 2.456 -0.202 C11 56R 7 56R C12 C6 C 0 1 Y N N 7.796 20.860 30.002 -1.852 2.859 -0.833 C12 56R 8 56R C13 C7 C 0 1 Y N N 8.640 21.886 30.385 -3.057 2.258 -0.512 C13 56R 9 56R C14 C8 C 0 1 Y N N 9.613 22.361 29.510 -3.097 1.254 0.440 C14 56R 10 56R C15 C9 C 0 1 Y N N 9.745 21.807 28.245 -1.934 0.853 1.070 C15 56R 11 56R C19 C10 C 0 1 Y N N 8.508 17.026 25.662 0.145 -2.118 0.007 C19 56R 12 56R C20 C11 C 0 1 Y N N 7.221 16.609 25.994 0.355 -2.747 -1.206 C20 56R 13 56R C21 C12 C 0 1 Y N N 6.342 16.177 25.003 -0.721 -3.219 -1.934 C21 56R 14 56R C22 C13 C 0 1 Y N N 6.756 16.159 23.675 -2.006 -3.062 -1.450 C22 56R 15 56R C24 C14 C 0 1 Y N N 8.919 17.012 24.332 -1.139 -1.967 0.495 C24 56R 16 56R C23 C15 C 0 1 Y N N 8.045 16.576 23.342 -2.216 -2.434 -0.237 C23 56R 17 56R C18 C16 C 0 1 N N N 9.440 17.504 26.754 1.318 -1.602 0.801 C18 56R 18 56R C28 C17 C 0 1 N N N 12.005 17.503 25.976 1.793 -0.362 -1.867 C28 56R 19 56R N4 N2 N 0 1 N N N 13.110 20.035 27.830 4.723 0.588 -0.962 N4 56R 20 56R O3 O2 O 0 1 N N N 12.099 18.312 28.836 4.006 -1.022 0.386 O3 56R 21 56R S7 S1 S 0 1 N N N 9.079 20.151 26.389 0.752 0.935 1.546 S7 56R 22 56R O8 O3 O 0 1 N N N 7.785 19.928 25.796 0.354 0.225 2.711 O8 56R 23 56R O9 O4 O 0 1 N N N 9.700 21.175 25.601 1.606 2.071 1.582 O9 56R 24 56R F16 F1 F 0 1 N N N 8.522 22.443 31.606 -4.194 2.652 -1.127 F16 56R 25 56R C17 C18 C 0 1 N N N 6.740 20.357 30.958 -1.807 3.953 -1.869 C17 56R 26 56R N5 N3 N 0 1 N N N 7.468 17.312 21.117 -3.976 -3.427 1.112 N5 56R 27 56R H1 H1 H 0 1 N N N 11.807 19.610 25.840 2.221 1.373 -0.664 H1 56R 28 56R H2 H2 H 0 1 N N N 8.546 15.522 21.534 -3.668 -1.360 0.900 H2 56R 29 56R H3 H3 H 0 1 N N N 9.469 17.041 21.797 -4.312 -2.178 -0.544 H3 56R 30 56R H4 H4 H 0 1 N N N 13.697 19.683 29.638 6.710 0.772 -1.229 H4 56R 31 56R H5 H5 H 0 1 N N N 7.267 19.496 28.431 0.250 2.925 -0.452 H5 56R 32 56R H6 H6 H 0 1 N N N 10.267 23.164 29.817 -4.037 0.785 0.692 H6 56R 33 56R H7 H7 H 0 1 N N N 10.503 22.173 27.568 -1.965 0.069 1.812 H7 56R 34 56R H8 H8 H 0 1 N N N 6.903 16.621 27.026 1.359 -2.869 -1.585 H8 56R 35 56R H9 H9 H 0 1 N N N 5.344 15.858 25.265 -0.557 -3.710 -2.882 H9 56R 36 56R H10 H10 H 0 1 N N N 6.080 15.823 22.903 -2.846 -3.431 -2.019 H10 56R 37 56R H11 H11 H 0 1 N N N 9.914 17.339 24.070 -1.303 -1.475 1.442 H11 56R 38 56R H12 H12 H 0 1 N N N 8.887 17.502 27.705 2.222 -2.131 0.499 H12 56R 39 56R H13 H13 H 0 1 N N N 10.284 16.801 26.819 1.138 -1.768 1.863 H13 56R 40 56R H14 H14 H 0 1 N N N 13.105 17.519 25.987 0.710 -0.254 -1.929 H14 56R 41 56R H15 H15 H 0 1 N N N 11.645 16.671 26.599 2.256 0.125 -2.725 H15 56R 42 56R H16 H16 H 0 1 N N N 11.651 17.368 24.943 2.053 -1.420 -1.865 H16 56R 43 56R H17 H17 H 0 1 N N N 13.204 20.601 27.011 4.506 1.328 -1.550 H17 56R 44 56R H18 H18 H 0 1 N N N 7.155 19.540 31.566 -1.641 3.515 -2.853 H18 56R 45 56R H19 H19 H 0 1 N N N 6.421 21.178 31.616 -2.753 4.494 -1.867 H19 56R 46 56R H20 H20 H 0 1 N N N 5.875 19.987 30.387 -0.994 4.641 -1.636 H20 56R 47 56R H21 H21 H 0 1 N N N 7.728 17.321 20.151 -4.912 -3.336 1.478 H21 56R 48 56R H22 H22 H 0 1 N N N 6.577 16.870 21.218 -3.874 -4.284 0.589 H22 56R 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 56R N5 C3 SING N N 1 56R C3 C23 SING N N 2 56R C23 C22 DOUB Y N 3 56R C23 C24 SING Y N 4 56R C22 C21 SING Y N 5 56R C24 C19 DOUB Y N 6 56R C21 C20 DOUB Y N 7 56R O9 S7 DOUB N N 8 56R C19 C20 SING Y N 9 56R C19 C18 SING N N 10 56R O8 S7 DOUB N N 11 56R C28 C1 SING N N 12 56R S7 N6 SING N N 13 56R S7 C10 SING N N 14 56R C1 N6 SING N N 15 56R C1 C2 SING N N 16 56R N6 C18 SING N N 17 56R N4 C2 SING N N 18 56R N4 O5 SING N N 19 56R C2 O3 DOUB N N 20 56R C10 C15 DOUB Y N 21 56R C10 C11 SING Y N 22 56R C15 C14 SING Y N 23 56R C11 C12 DOUB Y N 24 56R C14 C13 DOUB Y N 25 56R C12 C13 SING Y N 26 56R C12 C17 SING N N 27 56R C13 F16 SING N N 28 56R C1 H1 SING N N 29 56R C3 H2 SING N N 30 56R C3 H3 SING N N 31 56R O5 H4 SING N N 32 56R C11 H5 SING N N 33 56R C14 H6 SING N N 34 56R C15 H7 SING N N 35 56R C20 H8 SING N N 36 56R C21 H9 SING N N 37 56R C22 H10 SING N N 38 56R C24 H11 SING N N 39 56R C18 H12 SING N N 40 56R C18 H13 SING N N 41 56R C28 H14 SING N N 42 56R C28 H15 SING N N 43 56R C28 H16 SING N N 44 56R N4 H17 SING N N 45 56R C17 H18 SING N N 46 56R C17 H19 SING N N 47 56R C17 H20 SING N N 48 56R N5 H21 SING N N 49 56R N5 H22 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 56R SMILES ACDLabs 12.01 "C(N(Cc1cccc(CN)c1)S(c2ccc(c(c2)C)F)(=O)=O)(C(=O)NO)C" 56R InChI InChI 1.03 "InChI=1S/C18H22FN3O4S/c1-12-8-16(6-7-17(12)19)27(25,26)22(13(2)18(23)21-24)11-15-5-3-4-14(9-15)10-20/h3-9,13,24H,10-11,20H2,1-2H3,(H,21,23)/t13-/m1/s1" 56R InChIKey InChI 1.03 ZGSJCJCAZBIJKE-CYBMUJFWSA-N 56R SMILES_CANONICAL CACTVS 3.385 "C[C@@H](N(Cc1cccc(CN)c1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO" 56R SMILES CACTVS 3.385 "C[CH](N(Cc1cccc(CN)c1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO" 56R SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccc(c2)CN)[C@H](C)C(=O)NO" 56R SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccc(c2)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 56R "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[3-(aminomethyl)benzyl]-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide" 56R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-[[3-(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 56R "Create component" 2015-08-05 RCSB 56R "Initial release" 2015-11-11 RCSB #