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 
# 
