data_L63 # _chem_comp.id L63 _chem_comp.name "N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]biphenyl-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-13 _chem_comp.pdbx_modified_date 2013-05-10 _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 314.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L63 _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 4FW7 _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 L63 O2 O2 O 0 1 N N N 17.753 23.400 30.308 3.704 -2.072 0.391 O2 L63 1 L63 C15 C15 C 0 1 N N N 16.642 23.622 30.784 4.166 -1.088 -0.147 C15 L63 2 L63 N2 N2 N 0 1 N N N 15.763 22.570 31.057 5.352 -1.162 -0.783 N2 L63 3 L63 O3 O3 O 0 1 N N N 16.353 21.387 30.850 6.105 -2.361 -0.739 O3 L63 4 L63 C14 C14 C 0 1 N N S 16.135 24.995 31.131 3.410 0.215 -0.111 C14 L63 5 L63 C16 C16 C 0 1 N N R 15.857 25.830 29.846 3.872 1.040 1.092 C16 L63 6 L63 O4 O4 O 0 1 N N N 14.999 25.009 29.067 3.082 2.226 1.189 O4 L63 7 L63 C17 C17 C 0 1 N N N 17.141 26.185 29.092 5.344 1.420 0.915 C17 L63 8 L63 N1 N1 N 0 1 N N N 17.060 25.631 32.021 1.975 -0.055 0.004 N1 L63 9 L63 C1 C1 C 0 1 N N N 16.615 26.504 33.006 1.081 0.852 -0.437 C1 L63 10 L63 O1 O1 O 0 1 N N N 15.417 26.766 33.103 1.465 1.894 -0.931 O1 L63 11 L63 C2 C2 C 0 1 Y N N 17.655 27.097 33.889 -0.366 0.579 -0.320 C2 L63 12 L63 C7 C7 C 0 1 Y N N 17.227 27.826 34.991 -1.294 1.519 -0.777 C7 L63 13 L63 C6 C6 C 0 1 Y N N 18.165 28.424 35.828 -2.642 1.264 -0.668 C6 L63 14 L63 C5 C5 C 0 1 Y N N 19.546 28.304 35.622 -3.083 0.068 -0.102 C5 L63 15 L63 C4 C4 C 0 1 Y N N 19.952 27.554 34.505 -2.157 -0.871 0.356 C4 L63 16 L63 C3 C3 C 0 1 Y N N 19.015 26.971 33.665 -0.808 -0.621 0.242 C3 L63 17 L63 C8 C8 C 0 1 Y N N 20.538 29.055 36.455 -4.535 -0.206 0.015 C8 L63 18 L63 C13 C13 C 0 1 Y N N 20.215 29.391 37.793 -4.979 -1.400 0.581 C13 L63 19 L63 C12 C12 C 0 1 Y N N 21.158 29.913 38.642 -6.332 -1.650 0.688 C12 L63 20 L63 C11 C11 C 0 1 Y N N 22.449 30.131 38.209 -7.247 -0.717 0.233 C11 L63 21 L63 C10 C10 C 0 1 Y N N 22.800 29.841 36.905 -6.813 0.470 -0.329 C10 L63 22 L63 C9 C9 C 0 1 Y N N 21.862 29.310 36.032 -5.462 0.733 -0.435 C9 L63 23 L63 H13 H13 H 0 1 N N N 14.819 22.686 31.366 5.690 -0.394 -1.270 H13 L63 24 L63 H14 H14 H 0 1 N N N 17.233 21.525 30.521 6.941 -2.318 -1.224 H14 L63 25 L63 H1 H1 H 0 1 N N N 15.174 24.874 31.652 3.602 0.772 -1.028 H1 L63 26 L63 H2 H2 H 0 1 N N N 15.344 26.759 30.135 3.756 0.451 2.002 H2 L63 27 L63 H18 H18 H 0 1 N N N 14.215 24.809 29.564 2.136 2.061 1.303 H18 L63 28 L63 H17 H17 H 0 1 N N N 17.776 26.820 29.727 5.478 1.916 -0.046 H17 L63 29 L63 H16 H16 H 0 1 N N N 17.683 25.263 28.837 5.644 2.094 1.717 H16 L63 30 L63 H15 H15 H 0 1 N N N 16.886 26.728 28.170 5.958 0.520 0.948 H15 L63 31 L63 H3 H3 H 0 1 N N N 18.038 25.444 31.932 1.668 -0.887 0.398 H3 L63 32 L63 H7 H7 H 0 1 N N N 16.172 27.928 35.198 -0.953 2.445 -1.216 H7 L63 33 L63 H6 H6 H 0 1 N N N 17.815 29.003 36.669 -3.359 1.990 -1.021 H6 L63 34 L63 H5 H5 H 0 1 N N N 21.005 27.430 34.299 -2.500 -1.797 0.795 H5 L63 35 L63 H4 H4 H 0 1 N N N 19.356 26.403 32.812 -0.092 -1.350 0.591 H4 L63 36 L63 H12 H12 H 0 1 N N N 19.208 29.233 38.151 -4.265 -2.129 0.936 H12 L63 37 L63 H11 H11 H 0 1 N N N 20.887 30.155 39.659 -6.677 -2.574 1.126 H11 L63 38 L63 H10 H10 H 0 1 N N N 23.186 30.529 38.890 -8.306 -0.917 0.318 H10 L63 39 L63 H9 H9 H 0 1 N N N 23.808 30.028 36.564 -7.532 1.194 -0.683 H9 L63 40 L63 H8 H8 H 0 1 N N N 22.148 29.088 35.014 -5.124 1.661 -0.870 H8 L63 41 # 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 L63 O4 C16 SING N N 1 L63 C17 C16 SING N N 2 L63 C16 C14 SING N N 3 L63 O2 C15 DOUB N N 4 L63 C15 N2 SING N N 5 L63 C15 C14 SING N N 6 L63 O3 N2 SING N N 7 L63 C14 N1 SING N N 8 L63 N1 C1 SING N N 9 L63 C1 O1 DOUB N N 10 L63 C1 C2 SING N N 11 L63 C3 C2 DOUB Y N 12 L63 C3 C4 SING Y N 13 L63 C2 C7 SING Y N 14 L63 C4 C5 DOUB Y N 15 L63 C7 C6 DOUB Y N 16 L63 C5 C6 SING Y N 17 L63 C5 C8 SING N N 18 L63 C9 C8 DOUB Y N 19 L63 C9 C10 SING Y N 20 L63 C8 C13 SING Y N 21 L63 C10 C11 DOUB Y N 22 L63 C13 C12 DOUB Y N 23 L63 C11 C12 SING Y N 24 L63 N2 H13 SING N N 25 L63 O3 H14 SING N N 26 L63 C14 H1 SING N N 27 L63 C16 H2 SING N N 28 L63 O4 H18 SING N N 29 L63 C17 H17 SING N N 30 L63 C17 H16 SING N N 31 L63 C17 H15 SING N N 32 L63 N1 H3 SING N N 33 L63 C7 H7 SING N N 34 L63 C6 H6 SING N N 35 L63 C4 H5 SING N N 36 L63 C3 H4 SING N N 37 L63 C13 H12 SING N N 38 L63 C12 H11 SING N N 39 L63 C11 H10 SING N N 40 L63 C10 H9 SING N N 41 L63 C9 H8 SING N N 42 # 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 L63 SMILES ACDLabs 12.01 "O=C(NC(C(=O)NO)C(O)C)c2ccc(c1ccccc1)cc2" L63 InChI InChI 1.03 "InChI=1S/C17H18N2O4/c1-11(20)15(17(22)19-23)18-16(21)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11,15,20,23H,1H3,(H,18,21)(H,19,22)/t11-,15+/m1/s1" L63 InChIKey InChI 1.03 AXQUTBMFDJGETC-ABAIWWIYSA-N L63 SMILES_CANONICAL CACTVS 3.370 "C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)c2ccccc2)C(=O)NO" L63 SMILES CACTVS 3.370 "C[CH](O)[CH](NC(=O)c1ccc(cc1)c2ccccc2)C(=O)NO" L63 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)c2ccccc2)O" L63 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(C(=O)NO)NC(=O)c1ccc(cc1)c2ccccc2)O" # 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 L63 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]biphenyl-4-carboxamide" L63 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2S,3R)-3-oxidanyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-phenyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L63 "Create component" 2012-07-13 RCSB L63 "Initial release" 2013-05-15 RCSB #