data_RFN # _chem_comp.id RFN _chem_comp.name "(2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-(2-oxo-4-phenylpyridin-1(2H)-yl)butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-04 _chem_comp.pdbx_modified_date 2012-01-27 _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 364.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RFN _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 3UHM _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 RFN N1 N1 N 0 1 N N N 2.026 -10.130 -1.650 0.802 -0.476 -0.584 N1 RFN 1 RFN C4 C4 C 0 1 Y N N 1.036 -13.480 -5.380 5.871 -0.382 -0.846 C4 RFN 2 RFN C5 C5 C 0 1 Y N N 0.383 -13.108 -4.211 4.939 0.202 0.011 C5 RFN 3 RFN C6 C6 C 0 1 Y N N -0.881 -13.628 -3.951 5.375 1.015 1.057 C6 RFN 4 RFN C7 C7 C 0 1 N N N 0.966 -12.096 -3.294 3.490 -0.039 -0.190 C7 RFN 5 RFN C8 C8 C 0 1 N N N 0.136 -11.109 -2.659 2.841 0.422 -1.357 C8 RFN 6 RFN C10 C10 C 0 1 N N N 2.907 -11.051 -2.196 1.384 -0.937 0.539 C10 RFN 7 RFN C13 C13 C 0 1 N N N 2.750 -7.833 -1.814 -1.426 0.458 -0.209 C13 RFN 8 RFN C15 C15 C 0 1 N N N 2.603 -6.072 -0.004 -3.685 1.463 -0.019 C15 RFN 9 RFN C17 C17 C 0 1 N N N 4.849 -6.776 -0.876 -3.070 0.221 -2.075 C17 RFN 10 RFN C1 C1 C 0 1 Y N N -1.466 -14.543 -4.824 6.725 1.236 1.238 C1 RFN 11 RFN C2 C2 C 0 1 Y N N -0.777 -14.914 -5.958 7.645 0.654 0.385 C2 RFN 12 RFN C3 C3 C 0 1 Y N N 0.471 -14.403 -6.262 7.219 -0.158 -0.651 C3 RFN 13 RFN C9 C9 C 0 1 N N N 0.673 -10.171 -1.881 1.520 0.194 -1.523 C9 RFN 14 RFN C11 C11 C 0 1 N N N 2.300 -12.076 -3.074 2.752 -0.726 0.761 C11 RFN 15 RFN O1 O1 O 0 1 N N N 4.121 -11.028 -2.003 0.718 -1.540 1.366 O1 RFN 16 RFN C12 C12 C 0 1 N N N 2.557 -9.017 -0.879 -0.628 -0.706 -0.800 C12 RFN 17 RFN C14 C14 C 0 1 N N R 3.383 -6.560 -1.222 -2.907 0.290 -0.556 C14 RFN 18 RFN S1 S1 S 0 1 N N N 3.496 -5.333 -2.523 -3.532 -1.242 0.189 S1 RFN 19 RFN C16 C16 C 0 1 N N N 1.832 -5.094 -3.096 -3.124 -1.001 1.940 C16 RFN 20 RFN O2 O2 O 0 1 N N N 4.298 -5.880 -3.598 -4.946 -1.267 0.053 O2 RFN 21 RFN O3 O3 O 0 1 N N N 3.951 -4.067 -1.967 -2.767 -2.332 -0.308 O3 RFN 22 RFN O4 O4 O 0 1 N N N 1.424 -5.762 -0.063 -3.103 2.466 0.335 O4 RFN 23 RFN N2 N2 N 0 1 N N N 3.317 -6.065 1.171 -5.029 1.398 0.067 N2 RFN 24 RFN O5 O5 O 0 1 N N N 2.502 -5.608 2.260 -5.760 2.500 0.571 O5 RFN 25 RFN H4 H4 H 0 1 N N N 1.998 -13.047 -5.610 5.540 -1.012 -1.658 H4 RFN 26 RFN H6 H6 H 0 1 N N N -1.414 -13.319 -3.064 4.657 1.470 1.723 H6 RFN 27 RFN H8 H8 H 0 1 N N N -0.933 -11.128 -2.814 3.398 0.956 -2.112 H8 RFN 28 RFN H13 H13 H 0 1 N N N 1.753 -7.552 -2.185 -1.306 0.468 0.875 H13 RFN 29 RFN H13A H13A H 0 0 N N N 3.410 -8.171 -2.627 -1.061 1.398 -0.624 H13A RFN 30 RFN H17 H17 H 0 1 N N N 5.268 -5.849 -0.457 -2.507 -0.628 -2.463 H17 RFN 31 RFN H17A H17A H 0 0 N N N 4.935 -7.585 -0.136 -4.125 0.101 -2.322 H17A RFN 32 RFN H17B H17B H 0 0 N N N 5.404 -7.050 -1.785 -2.695 1.141 -2.523 H17B RFN 33 RFN H1 H1 H 0 1 N N N -2.443 -14.954 -4.615 7.063 1.866 2.048 H1 RFN 34 RFN H2 H2 H 0 1 N N N -1.227 -15.628 -6.632 8.700 0.830 0.531 H2 RFN 35 RFN H3 H3 H 0 1 N N N 0.994 -14.709 -7.156 7.942 -0.610 -1.314 H3 RFN 36 RFN H9 H9 H 0 1 N N N 0.034 -9.430 -1.424 1.027 0.549 -2.417 H9 RFN 37 RFN H11 H11 H 0 1 N N N 2.930 -12.817 -3.544 3.223 -1.090 1.662 H11 RFN 38 RFN H12 H12 H 0 1 N N N 1.853 -8.749 -0.078 -0.828 -0.777 -1.869 H12 RFN 39 RFN H12A H12A H 0 0 N N N 3.521 -9.300 -0.431 -0.925 -1.634 -0.312 H12A RFN 40 RFN H16 H16 H 0 1 N N N 1.825 -4.346 -3.903 -3.628 -0.108 2.311 H16 RFN 41 RFN H16A H16A H 0 0 N N N 1.435 -6.047 -3.476 -3.453 -1.868 2.513 H16A RFN 42 RFN H16B H16B H 0 0 N N N 1.205 -4.741 -2.264 -2.046 -0.881 2.049 H16B RFN 43 RFN HN2 HN2 H 0 1 N N N 4.274 -6.341 1.255 -5.495 0.595 -0.216 HN2 RFN 44 RFN HO5 HO5 H 0 1 N N N 1.627 -5.417 1.943 -6.717 2.360 0.595 HO5 RFN 45 # 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 RFN C10 N1 SING N N 1 RFN C9 N1 SING N N 2 RFN N1 C12 SING N N 3 RFN C3 C4 DOUB Y N 4 RFN C4 C5 SING Y N 5 RFN C4 H4 SING N N 6 RFN C5 C6 DOUB Y N 7 RFN C5 C7 SING N N 8 RFN C1 C6 SING Y N 9 RFN C6 H6 SING N N 10 RFN C7 C11 DOUB N N 11 RFN C7 C8 SING N N 12 RFN C8 C9 DOUB N N 13 RFN C8 H8 SING N N 14 RFN C11 C10 SING N N 15 RFN C10 O1 DOUB N N 16 RFN C13 C14 SING N N 17 RFN C13 C12 SING N N 18 RFN C13 H13 SING N N 19 RFN C13 H13A SING N N 20 RFN C14 C15 SING N N 21 RFN O4 C15 DOUB N N 22 RFN C15 N2 SING N N 23 RFN C14 C17 SING N N 24 RFN C17 H17 SING N N 25 RFN C17 H17A SING N N 26 RFN C17 H17B SING N N 27 RFN C2 C1 DOUB Y N 28 RFN C1 H1 SING N N 29 RFN C3 C2 SING Y N 30 RFN C2 H2 SING N N 31 RFN C3 H3 SING N N 32 RFN C9 H9 SING N N 33 RFN C11 H11 SING N N 34 RFN C12 H12 SING N N 35 RFN C12 H12A SING N N 36 RFN S1 C14 SING N N 37 RFN O2 S1 DOUB N N 38 RFN C16 S1 SING N N 39 RFN S1 O3 DOUB N N 40 RFN C16 H16 SING N N 41 RFN C16 H16A SING N N 42 RFN C16 H16B SING N N 43 RFN N2 O5 SING N N 44 RFN N2 HN2 SING N N 45 RFN O5 HO5 SING N N 46 # 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 RFN SMILES ACDLabs 12.01 "O=S(=O)(C(C(=O)NO)(CCN1C=CC(=CC1=O)c2ccccc2)C)C" RFN InChI InChI 1.03 "InChI=1S/C17H20N2O5S/c1-17(16(21)18-22,25(2,23)24)9-11-19-10-8-14(12-15(19)20)13-6-4-3-5-7-13/h3-8,10,12,22H,9,11H2,1-2H3,(H,18,21)/t17-/m1/s1" RFN InChIKey InChI 1.03 NFQOWMXNJNMRTA-QGZVFWFLSA-N RFN SMILES_CANONICAL CACTVS 3.370 "C[C@@](CCN1C=CC(=CC1=O)c2ccccc2)(C(=O)NO)[S](C)(=O)=O" RFN SMILES CACTVS 3.370 "C[C](CCN1C=CC(=CC1=O)c2ccccc2)(C(=O)NO)[S](C)(=O)=O" RFN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@@](CCN1C=CC(=CC1=O)c2ccccc2)(C(=O)NO)S(=O)(=O)C" RFN SMILES "OpenEye OEToolkits" 1.7.2 "CC(CCN1C=CC(=CC1=O)c2ccccc2)(C(=O)NO)S(=O)(=O)C" # 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 RFN "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-(2-oxo-4-phenylpyridin-1(2H)-yl)butanamide" RFN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R)-2-methyl-2-methylsulfonyl-N-oxidanyl-4-(2-oxidanylidene-4-phenyl-pyridin-1-yl)butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RFN "Create component" 2011-11-04 RCSB #