data_HA2
# 
_chem_comp.id                                    HA2 
_chem_comp.name                                  "6-[{(2S)-2-AMINO-3-[4-(BENZYLOXY)PHENYL]PROPYL}(HYDROXY)AMINO]-6-OXOHEXANOIC ACID)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C22 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                     2007-12-07 
_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                        400.468 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HA2 
_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        2VJ8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
HA2 C3   C3   C 0 1 Y N N 8.101  39.279 67.591 8.101  39.279 67.591 C3   HA2 1  
HA2 C2   C2   C 0 1 Y N N 8.002  37.916 67.926 8.002  37.916 67.926 C2   HA2 2  
HA2 C1   C1   C 0 1 Y N N 7.770  37.500 69.245 7.770  37.500 69.245 C1   HA2 3  
HA2 C6   C6   C 0 1 Y N N 7.632  38.470 70.261 7.632  38.470 70.261 C6   HA2 4  
HA2 C5   C5   C 0 1 Y N N 7.719  39.838 69.930 7.719  39.838 69.930 C5   HA2 5  
HA2 C4   C4   C 0 1 Y N N 7.951  40.251 68.608 7.951  40.251 68.608 C4   HA2 6  
HA2 C7   C7   C 0 1 N N N 8.042  41.738 68.296 8.042  41.738 68.296 C7   HA2 7  
HA2 O1   O1   O 0 1 N N N 8.377  41.964 66.927 8.377  41.964 66.927 O1   HA2 8  
HA2 C8   C8   C 0 1 Y N N 9.712  42.170 66.455 9.712  42.170 66.455 C8   HA2 9  
HA2 C13  C13  C 0 1 Y N N 9.975  43.150 65.475 9.975  43.150 65.475 C13  HA2 10 
HA2 C12  C12  C 0 1 Y N N 11.292 43.346 65.007 11.292 43.346 65.007 C12  HA2 11 
HA2 C9   C9   C 0 1 Y N N 10.774 41.375 66.961 10.774 41.375 66.961 C9   HA2 12 
HA2 C10  C10  C 0 1 Y N N 12.085 41.578 66.495 12.085 41.578 66.495 C10  HA2 13 
HA2 C11  C11  C 0 1 Y N N 12.342 42.564 65.525 12.342 42.564 65.525 C11  HA2 14 
HA2 C14  C14  C 0 1 N N N 13.793 42.792 65.076 13.793 42.792 65.076 C14  HA2 15 
HA2 C15  C15  C 0 1 N N S 14.090 42.090 63.717 14.090 42.090 63.717 C15  HA2 16 
HA2 N2   N2   N 0 1 N N N 13.562 40.725 63.729 13.562 40.725 63.729 N2   HA2 17 
HA2 C16  C16  C 0 1 N N N 15.612 42.038 63.458 15.612 42.038 63.458 C16  HA2 18 
HA2 N3   N3   N 0 1 N N N 16.370 41.745 64.704 16.370 41.745 64.704 N3   HA2 19 
HA2 O2   O2   O 0 1 N N N 16.112 40.619 65.395 16.112 40.619 65.395 O2   HA2 20 
HA2 C17  C17  C 0 1 N N N 17.298 42.621 65.148 17.298 42.621 65.148 C17  HA2 21 
HA2 O3   O3   O 0 1 N N N 17.516 43.681 64.539 17.516 43.681 64.539 O3   HA2 22 
HA2 C18  C18  C 0 1 N N N 18.054 42.301 66.424 18.054 42.301 66.424 C18  HA2 23 
HA2 C19  C19  C 0 1 N N N 18.963 43.456 66.829 18.963 43.456 66.829 C19  HA2 24 
HA2 C20  C20  C 0 1 N N N 18.475 44.068 68.138 18.475 44.068 68.138 C20  HA2 25 
HA2 C21  C21  C 0 1 N N N 18.849 45.548 68.201 18.849 45.548 68.201 C21  HA2 26 
HA2 C22  C22  C 0 1 N N N 17.625 46.402 68.479 17.625 46.402 68.479 C22  HA2 27 
HA2 O5   O5   O 0 1 N N N 17.779 47.341 69.266 17.779 47.341 69.266 O5   HA2 28 
HA2 O4   O4   O 0 1 N N N 16.554 46.098 67.891 16.554 46.098 67.891 O4   HA2 29 
HA2 H3   H3   H 0 1 N N N 8.289  39.579 66.571 8.289  39.579 66.571 H3   HA2 30 
HA2 H2   H2   H 0 1 N N N 8.107  37.173 67.149 8.107  37.173 67.149 H2   HA2 31 
HA2 H1   H1   H 0 1 N N N 7.698  36.449 69.481 7.698  36.449 69.481 H1   HA2 32 
HA2 H6   H6   H 0 1 N N N 7.461  38.167 71.283 7.461  38.167 71.284 H6   HA2 33 
HA2 H5   H5   H 0 1 N N N 7.605  40.580 70.706 7.605  40.580 70.706 H5   HA2 34 
HA2 H7C1 1H7C H 0 0 N N N 7.068  42.205 68.505 7.068  42.205 68.505 H7C1 HA2 35 
HA2 H7C2 2H7C H 0 0 N N N 8.832  42.176 68.923 8.832  42.176 68.923 H7C2 HA2 36 
HA2 H13  H13  H 0 1 N N N 9.168  43.751 65.083 9.168  43.751 65.082 H13  HA2 37 
HA2 H9   H9   H 0 1 N N N 10.575 40.616 67.703 10.575 40.616 67.703 H9   HA2 38 
HA2 H12  H12  H 0 1 N N N 11.494 44.093 64.254 11.494 44.093 64.254 H12  HA2 39 
HA2 H10  H10  H 0 1 N N N 12.895 40.977 66.882 12.895 40.977 66.882 H10  HA2 40 
HA2 H141 1H14 H 0 0 N N N 13.962 43.873 64.960 13.962 43.873 64.960 H141 HA2 41 
HA2 H142 2H14 H 0 0 N N N 14.461 42.365 65.838 14.461 42.365 65.838 H142 HA2 42 
HA2 H15  H15  H 0 1 N N N 13.603 42.668 62.918 13.603 42.668 62.918 H15  HA2 43 
HA2 H2N1 1H2N H 0 0 N N N 13.442 40.405 62.789 13.442 40.405 62.789 H2N1 HA2 44 
HA2 H2N2 2H2N H 0 0 N N N 14.203 40.124 64.206 14.203 40.124 64.206 H2N2 HA2 45 
HA2 H161 1H16 H 0 0 N N N 15.819 41.246 62.723 15.819 41.246 62.723 H161 HA2 46 
HA2 H162 2H16 H 0 0 N N N 15.932 43.021 63.083 15.932 43.021 63.083 H162 HA2 47 
HA2 HA   HA   H 0 1 N N N 16.051 39.885 64.795 16.051 39.885 64.795 HA   HA2 48 
HA2 H181 1H18 H 0 0 N N N 17.330 42.117 67.231 17.330 42.117 67.231 H181 HA2 49 
HA2 H182 2H18 H 0 0 N N N 18.676 41.411 66.248 18.676 41.411 66.248 H182 HA2 50 
HA2 H191 1H19 H 0 0 N N N 19.989 43.082 66.962 19.989 43.082 66.962 H191 HA2 51 
HA2 H192 2H19 H 0 0 N N N 18.945 44.224 66.042 18.945 44.224 66.042 H192 HA2 52 
HA2 H201 1H20 H 0 0 N N N 17.381 43.968 68.199 17.381 43.968 68.199 H201 HA2 53 
HA2 H202 2H20 H 0 0 N N N 18.949 43.542 68.979 18.949 43.542 68.979 H202 HA2 54 
HA2 H211 1H21 H 0 0 N N N 19.582 45.699 69.007 19.582 45.699 69.007 H211 HA2 55 
HA2 H212 2H21 H 0 0 N N N 19.275 45.846 67.232 19.275 45.846 67.232 H212 HA2 56 
HA2 H4   H4   H 0 1 N N N 15.869 46.706 68.145 15.869 46.706 68.145 H4   HA2 57 
# 
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 
HA2 C3  C2   SING Y N 1  
HA2 C3  C4   DOUB Y N 2  
HA2 C2  C1   DOUB N N 3  
HA2 C1  C6   SING Y N 4  
HA2 C6  C5   DOUB N N 5  
HA2 C5  C4   SING Y N 6  
HA2 C4  C7   SING N N 7  
HA2 C7  O1   SING Y N 8  
HA2 O1  C8   SING N N 9  
HA2 C8  C13  SING Y N 10 
HA2 C8  C9   DOUB N N 11 
HA2 C13 C12  DOUB N N 12 
HA2 C12 C11  SING N N 13 
HA2 C9  C10  SING N N 14 
HA2 C10 C11  DOUB N N 15 
HA2 C11 C14  SING N N 16 
HA2 C14 C15  SING Y N 17 
HA2 C15 N2   SING Y N 18 
HA2 C15 C16  SING Y N 19 
HA2 C16 N3   SING N N 20 
HA2 N3  O2   SING Y N 21 
HA2 N3  C17  SING N N 22 
HA2 C17 O3   DOUB Y N 23 
HA2 C17 C18  SING N N 24 
HA2 C18 C19  SING Y N 25 
HA2 C19 C20  SING N N 26 
HA2 C20 C21  SING N N 27 
HA2 C21 C22  SING N N 28 
HA2 C22 O5   DOUB N N 29 
HA2 C22 O4   SING N N 30 
HA2 C3  H3   SING N N 31 
HA2 C2  H2   SING N N 32 
HA2 C1  H1   SING N N 33 
HA2 C6  H6   SING N N 34 
HA2 C5  H5   SING N N 35 
HA2 C7  H7C1 SING N N 36 
HA2 C7  H7C2 SING N N 37 
HA2 C13 H13  SING N N 38 
HA2 C9  H9   SING N N 39 
HA2 C12 H12  SING N N 40 
HA2 C10 H10  SING N N 41 
HA2 C14 H141 SING N N 42 
HA2 C14 H142 SING N N 43 
HA2 C15 H15  SING N N 44 
HA2 N2  H2N1 SING N N 45 
HA2 N2  H2N2 SING N N 46 
HA2 C16 H161 SING N N 47 
HA2 C16 H162 SING N N 48 
HA2 O2  HA   SING N N 49 
HA2 C18 H181 SING N N 50 
HA2 C18 H182 SING N N 51 
HA2 C19 H191 SING N N 52 
HA2 C19 H192 SING N N 53 
HA2 C20 H201 SING N N 54 
HA2 C20 H202 SING N N 55 
HA2 C21 H211 SING N N 56 
HA2 C21 H212 SING N N 57 
HA2 O4  H4   SING N N 58 
# 
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 
HA2 SMILES           ACDLabs              10.04 O=C(O)CCCCC(=O)N(O)CC(N)Cc2ccc(OCc1ccccc1)cc2                                                                                                                                
HA2 InChI            InChI                1.02b InChI=1/C22H28N2O5/c23-19(15-24(28)21(25)8-4-5-9-22(26)27)14-17-10-12-20(13-11-17)29-16-18-6-2-1-3-7-18/h1-3,6-7,10-13,19,28H,4-5,8-9,14-16,23H2,(H,26,27)/t19-/m0/s1/f/h26H 
HA2 InChIKey         InChI                1.02b YOYHDDAKAGRLRC-MYIVHCKPDP                                                                                                                                                    
HA2 SMILES_CANONICAL CACTVS               3.341 N[C@H](CN(O)C(=O)CCCCC(O)=O)Cc1ccc(OCc2ccccc2)cc1                                                                                                                            
HA2 SMILES           CACTVS               3.341 N[CH](CN(O)C(=O)CCCCC(O)=O)Cc1ccc(OCc2ccccc2)cc1                                                                                                                             
HA2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)COc2ccc(cc2)C[C@@H](CN(C(=O)CCCCC(=O)O)O)N                                                                                                                         
HA2 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)COc2ccc(cc2)CC(CN(C(=O)CCCCC(=O)O)O)N                                                                                                                              
# 
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 
HA2 "SYSTEMATIC NAME" ACDLabs              10.04 "6-[{(2S)-2-amino-3-[4-(benzyloxy)phenyl]propyl}(hydroxy)amino]-6-oxohexanoic acid"    
HA2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propyl]-hydroxy-amino]-6-oxo-hexanoic acid" 
# 
