data_485
# 
_chem_comp.id                                    485 
_chem_comp.name                                  "[2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YL)- ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H24 N2 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SB-284485 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-07-05 
_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                        384.381 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     485 
_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        1JIL 
_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 
485 O1   O1   O 0 1 N N N 25.394 7.234  83.678 -1.934 0.265  7.512  O1   485 1  
485 C2   C2   C 0 1 Y N N 26.577 7.755  83.326 -1.241 0.288  6.343  C2   485 2  
485 C3   C3   C 0 1 Y N N 27.253 8.604  84.208 -0.024 -0.368 6.243  C3   485 3  
485 C4   C4   C 0 1 Y N N 28.516 9.154  83.818 0.678  -0.343 5.054  C4   485 4  
485 C5   C5   C 0 1 Y N N 29.053 8.831  82.557 0.167  0.335  3.963  C5   485 5  
485 C6   C6   C 0 1 Y N N 28.342 7.956  81.677 -1.043 0.995  4.061  C6   485 6  
485 C7   C7   C 0 1 Y N N 27.120 7.433  82.072 -1.751 0.968  5.247  C7   485 7  
485 C8   C8   C 0 1 N N N 30.374 9.408  82.121 0.935  0.360  2.666  C8   485 8  
485 C9   C9   C 0 1 N N S 30.356 10.904 81.870 0.513  -0.828 1.801  C9   485 9  
485 N10  N10  N 0 1 N N N 29.213 11.325 80.980 0.800  -2.079 2.515  N10  485 10 
485 C11  C11  C 0 1 N N N 31.722 11.352 81.321 1.281  -0.803 0.504  C11  485 11 
485 O12  O12  O 0 1 N N N 31.877 11.522 80.149 2.346  -1.377 0.418  O12  485 12 
485 N13  N13  N 0 1 N N N 32.704 11.532 82.217 0.784  -0.141 -0.559 N13  485 13 
485 C14  C14  C 0 1 N N S 34.128 11.984 81.931 1.531  -0.117 -1.820 C14  485 14 
485 C15  C15  C 0 1 N N N 35.024 10.829 81.304 2.457  1.071  -1.832 C15  485 15 
485 O16  O16  O 0 1 N N N 34.400 9.579  81.310 2.127  2.186  -1.162 O16  485 16 
485 O17  O17  O 0 1 N N N 36.187 11.040 80.828 3.498  1.019  -2.444 O17  485 17 
485 C18  C18  C 0 1 N N S 34.718 12.597 83.192 0.551  -0.011 -2.990 C18  485 18 
485 C19  C19  C 0 1 N N R 34.009 13.894 83.576 -0.383 -1.223 -2.980 C19  485 19 
485 C20  C20  C 0 1 N N S 34.611 14.462 84.888 -1.339 -1.126 -4.175 C20  485 20 
485 C21  C21  C 0 1 N N R 34.526 13.449 86.050 -2.037 0.236  -4.133 C21  485 21 
485 C22  C22  C 0 1 N N R 35.237 12.090 85.624 -0.977 1.338  -4.057 C22  485 22 
485 O23  O23  O 0 1 N N N 34.581 11.656 84.365 -0.210 1.187  -2.865 O23  485 23 
485 O24  O24  O 0 1 N N N 34.170 14.840 82.549 0.387  -2.422 -3.078 O24  485 24 
485 O25  O25  O 0 1 N N N 33.881 15.611 85.207 -2.312 -2.170 -4.096 O25  485 25 
485 O26  O26  O 0 1 N N N 33.126 13.225 86.299 -2.885 0.304  -2.985 O26  485 26 
485 C27  C27  C 0 1 N N N 35.107 10.915 86.627 -1.664 2.705  -4.051 C27  485 27 
485 H1   H1   H 0 1 N N N 24.934 6.657  83.078 -1.639 1.029  8.026  H1   485 28 
485 H3   H3   H 0 1 N N N 26.801 8.834  85.187 0.374  -0.899 7.095  H3   485 29 
485 H4   H4   H 0 1 N N N 29.075 9.826  84.489 1.626  -0.854 4.976  H4   485 30 
485 H6   H6   H 0 1 N N N 28.739 7.682  80.685 -1.439 1.525  3.208  H6   485 31 
485 H7   H7   H 0 1 N N N 26.578 6.759  81.387 -2.699 1.480  5.322  H7   485 32 
485 H81  1H8  H 0 1 N N N 31.172 9.147  82.854 2.003  0.297  2.875  H81  485 33 
485 H82  2H8  H 0 1 N N N 30.755 8.868  81.222 0.722  1.289  2.136  H82  485 34 
485 H9   H9   H 0 1 N N N 30.179 11.421 82.841 -0.554 -0.765 1.592  H9   485 35 
485 H101 1H10 H 0 0 N N N 29.200 12.330 80.811 1.794  -2.094 2.686  H101 485 36 
485 H102 2H10 H 0 0 N N N 28.319 11.004 81.353 0.352  -2.008 3.416  H102 485 37 
485 H13  H13  H 0 1 N N N 32.354 11.317 83.150 -0.066 0.317  -0.491 H13  485 38 
485 H14  H14  H 0 1 N N N 34.108 12.770 81.141 2.113  -1.033 -1.915 H14  485 39 
485 H16  H16  H 0 1 N N N 34.935 8.889  80.935 2.721  2.949  -1.170 H16  485 40 
485 H18  H18  H 0 1 N N N 35.791 12.798 82.965 1.107  0.008  -3.927 H18  485 41 
485 H19  H19  H 0 1 N N N 32.925 13.681 83.728 -0.957 -1.233 -2.054 H19  485 42 
485 H20  H20  H 0 1 N N N 35.692 14.686 84.736 -0.775 -1.222 -5.103 H20  485 43 
485 H21  H21  H 0 1 N N N 35.034 13.830 86.965 -2.634 0.368  -5.035 H21  485 44 
485 H2   H2   H 0 1 N N N 36.327 12.310 85.549 -0.319 1.267  -4.923 H2   485 45 
485 H24  H24  H 0 1 N N N 33.729 15.646 82.787 -0.239 -3.159 -3.068 H24  485 46 
485 H25  H25  H 0 1 N N N 34.249 15.958 86.010 -2.890 -2.071 -4.864 H25  485 47 
485 H26  H26  H 0 1 N N N 33.073 12.601 87.014 -3.304 1.176  -2.997 H26  485 48 
485 H271 1H27 H 0 0 N N N 35.605 9.963  86.328 -0.910 3.490  -4.000 H271 485 49 
485 H272 2H27 H 0 0 N N N 35.468 11.233 87.632 -2.249 2.822  -4.963 H272 485 50 
485 H273 3H27 H 0 0 N N N 34.031 10.725 86.852 -2.323 2.777  -3.185 H273 485 51 
# 
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 
485 O1  C2   SING N N 1  
485 O1  H1   SING N N 2  
485 C2  C3   SING Y N 3  
485 C2  C7   DOUB Y N 4  
485 C3  C4   DOUB Y N 5  
485 C3  H3   SING N N 6  
485 C4  C5   SING Y N 7  
485 C4  H4   SING N N 8  
485 C5  C6   DOUB Y N 9  
485 C5  C8   SING N N 10 
485 C6  C7   SING Y N 11 
485 C6  H6   SING N N 12 
485 C7  H7   SING N N 13 
485 C8  C9   SING N N 14 
485 C8  H81  SING N N 15 
485 C8  H82  SING N N 16 
485 C9  N10  SING N N 17 
485 C9  C11  SING N N 18 
485 C9  H9   SING N N 19 
485 N10 H101 SING N N 20 
485 N10 H102 SING N N 21 
485 C11 O12  DOUB N N 22 
485 C11 N13  SING N N 23 
485 N13 C14  SING N N 24 
485 N13 H13  SING N N 25 
485 C14 C15  SING N N 26 
485 C14 C18  SING N N 27 
485 C14 H14  SING N N 28 
485 C15 O16  SING N N 29 
485 C15 O17  DOUB N N 30 
485 O16 H16  SING N N 31 
485 C18 C19  SING N N 32 
485 C18 O23  SING N N 33 
485 C18 H18  SING N N 34 
485 C19 C20  SING N N 35 
485 C19 O24  SING N N 36 
485 C19 H19  SING N N 37 
485 C20 C21  SING N N 38 
485 C20 O25  SING N N 39 
485 C20 H20  SING N N 40 
485 C21 C22  SING N N 41 
485 C21 O26  SING N N 42 
485 C21 H21  SING N N 43 
485 C22 O23  SING N N 44 
485 C22 C27  SING N N 45 
485 C22 H2   SING N N 46 
485 O24 H24  SING N N 47 
485 O25 H25  SING N N 48 
485 O26 H26  SING N N 49 
485 C27 H271 SING N N 50 
485 C27 H272 SING N N 51 
485 C27 H273 SING N N 52 
# 
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 
485 SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)C(N)Cc1ccc(O)cc1)C2OC(C(O)C(O)C2O)C                                                                                                                                             
485 InChI            InChI                1.02b InChI=1/C17H24N2O8/c1-7-12(21)13(22)14(23)15(27-7)11(17(25)26)19-16(24)10(18)6-8-2-4-9(20)5-3-8/h2-5,7,10-15,20-23H,6,18H2,1H3,(H,19,24)(H,25,26)/t7-,10+,11+,12+,13+,14-,15+/m1/s1/f/h19,25H 
485 InChIKey         InChI                1.02b KUCHJUZRDGYEDY-CLLFRZBJDR                                                                                                                                                                     
485 SMILES_CANONICAL CACTVS               3.341 C[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(O)=O                                                                                                               
485 SMILES           CACTVS               3.341 C[CH]1O[CH]([CH](O)[CH](O)[CH]1O)[CH](NC(=O)[CH](N)Cc2ccc(O)cc2)C(O)=O                                                                                                                        
485 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(cc2)O)N)O)O)O                                                                                                          
485 SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(C(C(O1)C(C(=O)O)NC(=O)C(Cc2ccc(cc2)O)N)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 
485 "SYSTEMATIC NAME" ACDLabs              10.04 "3,7-anhydro-2,8-dideoxy-2-(L-tyrosylamino)-D-threo-L-galacto-octonic acid"                                                       
485 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]ethanoic acid" 
# 
