data_E6C
# 
_chem_comp.id                                    E6C 
_chem_comp.name                                  N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-2-METHYL-BUTANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H28 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        316.393 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E6C 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1PPP 
_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 
E6C O1   O1   O 0 1 N N N 55.773 43.678 22.584 -0.071 1.444  -4.312 O1   E6C 1  
E6C C2   C2   C 0 1 N N N 57.452 42.775 24.136 1.515  -0.121 -3.381 C2   E6C 2  
E6C C3   C3   C 0 1 N N S 56.011 43.206 23.887 0.049  0.308  -3.454 C3   E6C 3  
E6C C4   C4   C 0 1 N N N 55.368 44.170 24.869 -0.438 0.666  -2.074 C4   E6C 4  
E6C O5   O5   O 0 1 N N N 54.904 43.825 25.930 -0.849 1.785  -1.848 O5   E6C 5  
E6C N6   N6   N 0 1 N N N 55.303 45.409 24.342 -0.417 -0.255 -1.092 N6   E6C 6  
E6C C7   C7   C 0 1 N N S 54.574 46.379 25.028 -0.935 0.078  0.237  C7   E6C 7  
E6C C8   C8   C 0 1 N N N 53.983 47.429 24.126 0.172  -0.041 1.251  C8   E6C 8  
E6C O9   O9   O 0 1 N N N 53.000 48.013 24.535 1.284  -0.372 0.899  O9   E6C 9  
E6C N10  N10  N 0 1 N N N 54.688 47.902 23.081 -0.072 0.220  2.551  N10  E6C 10 
E6C C11  C11  C 0 1 N N N 55.040 49.313 23.016 1.004  0.104  3.537  C11  E6C 11 
E6C C12  C12  C 0 1 N N N 55.646 49.634 24.408 0.464  0.453  4.925  C12  E6C 12 
E6C C13  C13  C 0 1 N N N 55.452 51.085 24.942 1.588  0.331  5.956  C13  E6C 13 
E6C C14  C14  C 0 1 N N N 53.956 51.465 24.954 1.048  0.680  7.344  C14  E6C 14 
E6C C15  C15  C 0 1 N N N 56.196 52.018 23.864 2.122  -1.102 5.962  C15  E6C 15 
E6C C16  C16  C 0 1 N N N 57.803 41.643 23.130 2.003  -0.479 -4.762 C16  E6C 16 
E6C O17  O17  O 0 1 N N N 57.222 40.597 23.270 1.254  -0.399 -5.707 O17  E6C 17 
E6C O18  O18  O 0 1 N N N 58.470 41.943 22.174 3.269  -0.888 -4.941 O18  E6C 18 
E6C C19  C19  C 0 1 N N N 54.871 46.763 26.458 -2.066 -0.884 0.601  C19  E6C 19 
E6C C20  C20  C 0 1 N N N 53.514 46.630 27.237 -3.246 -0.668 -0.349 C20  E6C 20 
E6C C21  C21  C 0 1 N N N 52.820 48.010 27.328 -4.343 -1.688 -0.039 C21  E6C 21 
E6C C22  C22  C 0 1 N N N 52.595 45.756 26.329 -3.797 0.746  -0.164 C22  E6C 22 
E6C HO1  HO1  H 0 1 N N N 54.875 43.946 22.428 0.472  2.145  -3.927 HO1  E6C 23 
E6C H21  1H2  H 0 1 N N N 58.169 43.627 24.090 2.115  0.698  -2.986 H21  E6C 24 
E6C H22  2H2  H 0 1 N N N 57.635 42.479 25.195 1.608  -0.988 -2.727 H22  E6C 25 
E6C H3   H3   H 0 1 N N N 55.507 42.225 24.053 -0.550 -0.511 -3.850 H3   E6C 26 
E6C HN6  HN6  H 0 1 N N N 55.783 45.603 23.463 -0.060 -1.140 -1.265 HN6  E6C 27 
E6C H7   H7   H 0 1 N N N 53.744 45.729 25.394 -1.315 1.100  0.232  H7   E6C 28 
E6C HN1  HN1  H 0 1 N N N 54.944 47.219 22.367 -0.962 0.486  2.832  HN1  E6C 29 
E6C H111 1H11 H 0 0 N N N 55.705 49.575 22.160 1.810  0.790  3.278  H111 E6C 30 
E6C H112 2H11 H 0 0 N N N 54.193 49.978 22.725 1.384  -0.917 3.541  H112 E6C 31 
E6C H121 1H12 H 0 0 N N N 55.261 48.905 25.159 -0.342 -0.233 5.185  H121 E6C 32 
E6C H122 2H12 H 0 0 N N N 56.731 49.377 24.410 0.084  1.475  4.921  H122 E6C 33 
E6C H13  H13  H 0 1 N N N 55.846 51.193 25.979 2.394  1.018  5.696  H13  E6C 34 
E6C H141 1H14 H 0 0 N N N 53.817 52.503 25.336 1.849  0.594  8.078  H141 E6C 35 
E6C H142 2H14 H 0 0 N N N 53.486 51.326 23.952 0.668  1.702  7.340  H142 E6C 36 
E6C H143 3H14 H 0 0 N N N 53.346 50.728 25.527 0.242  -0.005 7.603  H143 E6C 37 
E6C H151 1H15 H 0 0 N N N 56.057 53.056 24.246 1.316  -1.788 6.221  H151 E6C 38 
E6C H152 2H15 H 0 0 N N N 57.260 51.740 23.680 2.506  -1.350 4.973  H152 E6C 39 
E6C H153 3H15 H 0 0 N N N 55.845 51.869 22.816 2.923  -1.188 6.696  H153 E6C 40 
E6C HO8  HO8  H 0 1 N N N 58.684 41.251 21.559 3.582  -1.118 -5.827 HO8  E6C 41 
E6C H191 1H19 H 0 0 N N N 55.702 46.175 26.911 -1.712 -1.911 0.512  H191 E6C 42 
E6C H192 2H19 H 0 0 N N N 55.343 47.767 26.558 -2.386 -0.698 1.626  H192 E6C 43 
E6C H20  H20  H 0 1 N N N 53.687 46.213 28.256 -2.911 -0.796 -1.378 H20  E6C 44 
E6C H211 1H21 H 0 0 N N N 51.856 47.915 27.881 -5.184 -1.534 -0.716 H211 E6C 45 
E6C H212 2H21 H 0 0 N N N 53.485 48.784 27.776 -3.951 -2.696 -0.171 H212 E6C 46 
E6C H213 3H21 H 0 0 N N N 52.682 48.475 26.324 -4.678 -1.560 0.989  H213 E6C 47 
E6C H221 1H22 H 0 0 N N N 51.631 45.661 26.882 -4.026 0.912  0.888  H221 E6C 48 
E6C H222 2H22 H 0 0 N N N 52.480 46.153 25.293 -3.053 1.472  -0.492 H222 E6C 49 
E6C H223 3H22 H 0 0 N N N 53.046 44.776 26.045 -4.705 0.863  -0.756 H223 E6C 50 
# 
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 
E6C O1  C3   SING N N 1  
E6C O1  HO1  SING N N 2  
E6C C2  C3   SING N N 3  
E6C C2  C16  SING N N 4  
E6C C2  H21  SING N N 5  
E6C C2  H22  SING N N 6  
E6C C3  C4   SING N N 7  
E6C C3  H3   SING N N 8  
E6C C4  O5   DOUB N N 9  
E6C C4  N6   SING N N 10 
E6C N6  C7   SING N N 11 
E6C N6  HN6  SING N N 12 
E6C C7  C8   SING N N 13 
E6C C7  C19  SING N N 14 
E6C C7  H7   SING N N 15 
E6C C8  O9   DOUB N N 16 
E6C C8  N10  SING N N 17 
E6C N10 C11  SING N N 18 
E6C N10 HN1  SING N N 19 
E6C C11 C12  SING N N 20 
E6C C11 H111 SING N N 21 
E6C C11 H112 SING N N 22 
E6C C12 C13  SING N N 23 
E6C C12 H121 SING N N 24 
E6C C12 H122 SING N N 25 
E6C C13 C14  SING N N 26 
E6C C13 C15  SING N N 27 
E6C C13 H13  SING N N 28 
E6C C14 H141 SING N N 29 
E6C C14 H142 SING N N 30 
E6C C14 H143 SING N N 31 
E6C C15 H151 SING N N 32 
E6C C15 H152 SING N N 33 
E6C C15 H153 SING N N 34 
E6C C16 O17  DOUB N N 35 
E6C C16 O18  SING N N 36 
E6C O18 HO8  SING N N 37 
E6C C19 C20  SING N N 38 
E6C C19 H191 SING N N 39 
E6C C19 H192 SING N N 40 
E6C C20 C21  SING N N 41 
E6C C20 C22  SING N N 42 
E6C C20 H20  SING N N 43 
E6C C21 H211 SING N N 44 
E6C C21 H212 SING N N 45 
E6C C21 H213 SING N N 46 
E6C C22 H221 SING N N 47 
E6C C22 H222 SING N N 48 
E6C C22 H223 SING N N 49 
# 
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 
E6C SMILES           ACDLabs              10.04 O=C(O)CC(O)C(=O)NC(C(=O)NCCC(C)C)CC(C)C                                                                                                                    
E6C InChI            InChI                1.02b InChI=1/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/t11-,12-/m0/s1/f/h16-17,19H 
E6C InChIKey         InChI                1.02b KBIWEWPGBHKYML-SGRDCVSJDZ                                                                                                                                  
E6C SMILES_CANONICAL CACTVS               3.341 CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)CC(O)=O                                                                                                           
E6C SMILES           CACTVS               3.341 CC(C)CCNC(=O)[CH](CC(C)C)NC(=O)[CH](O)CC(O)=O                                                                                                              
E6C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)O                                                                                                            
E6C SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CCNC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)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 
E6C "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-3-hydroxy-4-({(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl}amino)-4-oxobutanoic acid"         
E6C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-hydroxy-4-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxo-pentan-2-yl]amino]-4-oxo-butanoic acid" 
# 
