data_KEL
# 
_chem_comp.id                                    KEL 
_chem_comp.name                                  N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-alanine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        294.303 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KEL 
_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        3B7U 
_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 
KEL O21  O21  O 0 1 N N N 34.225 4.151  3.294  0.036  1.774  0.927  O21  KEL 1  
KEL C18  C18  C 0 1 N N N 34.988 4.281  2.351  0.413  1.801  -0.226 C18  KEL 2  
KEL N19  N19  N 0 1 N N N 36.193 3.732  2.305  0.651  2.982  -0.829 N19  KEL 3  
KEL O20  O20  O 0 1 N N N 36.565 3.101  3.290  0.459  4.192  -0.118 O20  KEL 4  
KEL C17  C17  C 0 1 N N N 34.628 5.167  1.187  0.623  0.513  -0.980 C17  KEL 5  
KEL C8   C8   C 0 1 N N R 34.712 6.606  1.707  0.410  -0.672 -0.036 C8   KEL 6  
KEL C9   C9   C 0 1 N N N 34.318 7.511  0.582  -0.961 -0.579 0.584  C9   KEL 7  
KEL O16  O16  O 0 1 N N N 34.982 7.513  -0.449 -1.077 -0.499 1.788  O16  KEL 8  
KEL N10  N10  N 0 1 N N N 33.231 8.268  0.757  -2.057 -0.586 -0.200 N10  KEL 9  
KEL C11  C11  C 0 1 N N S 32.762 9.082  -0.328 -3.389 -0.496 0.402  C11  KEL 10 
KEL C15  C15  C 0 1 N N N 31.461 9.793  0.008  -3.745 0.973  0.637  C15  KEL 11 
KEL C12  C12  C 0 1 N N N 33.856 10.041 -0.753 -4.403 -1.117 -0.524 C12  KEL 12 
KEL O14  O14  O 0 1 N N N 34.060 10.201 -1.953 -4.048 -1.587 -1.580 O14  KEL 13 
KEL O13  O13  O 0 1 N N N 34.563 10.594 0.096  -5.699 -1.149 -0.177 O13  KEL 14 
KEL C16  C16  C 0 1 N N N 36.155 6.951  2.161  1.471  -0.644 1.066  C16  KEL 15 
KEL C23  C23  C 0 1 Y N N 36.249 8.327  2.828  2.833  -0.858 0.457  C23  KEL 16 
KEL C24  C24  C 0 1 Y N N 36.131 8.411  4.207  3.584  0.227  0.047  C24  KEL 17 
KEL C19  C19  C 0 1 Y N N 36.223 9.668  4.830  4.834  0.031  -0.512 C19  KEL 18 
KEL C20  C20  C 0 1 Y N N 36.405 10.844 4.122  5.331  -1.250 -0.660 C20  KEL 19 
KEL C21  C21  C 0 1 Y N N 36.547 10.764 2.726  4.579  -2.335 -0.249 C21  KEL 20 
KEL C22  C22  C 0 1 Y N N 36.472 9.515  2.089  3.332  -2.139 0.315  C22  KEL 21 
KEL HN19 HN19 H 0 0 N N N 36.777 3.828  1.499  0.953  3.004  -1.751 HN19 KEL 22 
KEL HO20 HO20 H 0 0 N N N 36.661 2.184  3.061  0.654  4.986  -0.634 HO20 KEL 23 
KEL H171 1H17 H 0 0 N N N 33.612 4.943  0.829  -0.088 0.455  -1.804 H171 KEL 24 
KEL H172 2H17 H 0 0 N N N 35.308 5.008  0.337  1.639  0.485  -1.375 H172 KEL 25 
KEL H8   H8   H 0 1 N N N 34.047 6.728  2.575  0.493  -1.603 -0.597 H8   KEL 26 
KEL HN10 HN10 H 0 0 N N N 32.750 8.267  1.634  -1.964 -0.650 -1.164 HN10 KEL 27 
KEL H11  H11  H 0 1 N N N 32.526 8.429  -1.181 -3.394 -1.027 1.354  H11  KEL 28 
KEL H151 1H15 H 0 0 N N N 31.406 9.965  1.093  -4.736 1.040  1.085  H151 KEL 29 
KEL H152 2H15 H 0 0 N N N 31.424 10.758 -0.518 -3.012 1.422  1.307  H152 KEL 30 
KEL H153 3H15 H 0 0 N N N 30.611 9.170  -0.308 -3.741 1.504  -0.315 H153 KEL 31 
KEL HO13 HO13 H 0 0 N N N 35.229 11.115 -0.337 -6.312 -1.557 -0.804 HO13 KEL 32 
KEL H161 1H16 H 0 0 N N N 36.483 6.190  2.885  1.446  0.322  1.570  H161 KEL 33 
KEL H162 2H16 H 0 0 N N N 36.793 6.969  1.265  1.267  -1.435 1.787  H162 KEL 34 
KEL H24  H24  H 0 1 N N N 35.970 7.520  4.796  3.196  1.228  0.162  H24  KEL 35 
KEL H19  H19  H 0 1 N N N 36.149 9.718  5.906  5.421  0.879  -0.833 H19  KEL 36 
KEL H20  H20  H 0 1 N N N 36.437 11.797 4.629  6.307  -1.404 -1.096 H20  KEL 37 
KEL H21  H21  H 0 1 N N N 36.713 11.660 2.146  4.968  -3.336 -0.365 H21  KEL 38 
KEL H22  H22  H 0 1 N N N 36.586 9.459  1.017  2.745  -2.986 0.635  H22  KEL 39 
# 
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 
KEL O14 C12  DOUB N N 1  
KEL C12 C11  SING N N 2  
KEL C12 O13  SING N N 3  
KEL O16 C9   DOUB N N 4  
KEL C11 C15  SING N N 5  
KEL C11 N10  SING N N 6  
KEL C9  N10  SING N N 7  
KEL C9  C8   SING N N 8  
KEL C17 C8   SING N N 9  
KEL C17 C18  SING N N 10 
KEL C8  C16  SING N N 11 
KEL C22 C21  DOUB N N 12 
KEL C22 C23  SING N N 13 
KEL C16 C23  SING N N 14 
KEL N19 C18  SING N N 15 
KEL N19 O20  SING N N 16 
KEL C18 O21  DOUB N N 17 
KEL C21 C20  SING N N 18 
KEL C23 C24  DOUB N N 19 
KEL C20 C19  DOUB N N 20 
KEL C24 C19  SING N N 21 
KEL N19 HN19 SING N N 22 
KEL O20 HO20 SING N N 23 
KEL C17 H171 SING N N 24 
KEL C17 H172 SING N N 25 
KEL C8  H8   SING N N 26 
KEL N10 HN10 SING N N 27 
KEL C11 H11  SING N N 28 
KEL C15 H151 SING Y N 29 
KEL C15 H152 SING Y N 30 
KEL C15 H153 SING N N 31 
KEL O13 HO13 SING N N 32 
KEL C16 H161 SING Y N 33 
KEL C16 H162 SING N N 34 
KEL C24 H24  SING Y N 35 
KEL C19 H19  SING N N 36 
KEL C20 H20  SING Y N 37 
KEL C21 H21  SING Y N 38 
KEL C22 H22  SING N N 39 
# 
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 
KEL SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)C(Cc1ccccc1)CC(=O)NO)C                                                                                                                        
KEL InChI            InChI                1.02b InChI=1/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11+/m0/s1/f/h15-16,19H 
KEL InChIKey         InChI                1.02b OJCFZTVYDSKXNM-UMJXLLIKDY                                                                                                                                   
KEL SMILES_CANONICAL CACTVS               3.341 C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(O)=O                                                                                                               
KEL SMILES           CACTVS               3.341 C[CH](NC(=O)[CH](CC(=O)NO)Cc1ccccc1)C(O)=O                                                                                                                  
KEL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)CC(=O)NO                                                                                                               
KEL SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)O)NC(=O)C(Cc1ccccc1)CC(=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 
KEL "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-alanine                           
KEL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2R)-4-(hydroxyamino)-4-oxo-2-(phenylmethyl)butanoyl]amino]propanoic acid" 
# 
