data_Y02
# 
_chem_comp.id                                    Y02 
_chem_comp.name                                  "(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]non-6-enamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H37 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-11-15 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        423.543 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y02 
_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        3PKA 
_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 
Y02 N    N    N 0 1 N N N -39.075 -18.302 3.092 -1.295 1.882  -0.431 N    Y02 1  
Y02 O1   O1   O 0 1 N N N -43.563 -12.791 2.448 2.934  -1.089 -1.316 O1   Y02 2  
Y02 O2   O2   O 0 1 N N N -41.882 -16.496 1.867 0.912  0.170  -0.769 O2   Y02 3  
Y02 O3   O3   O 0 1 N N N -41.411 -13.915 1.410 2.948  0.332  1.182  O3   Y02 4  
Y02 O4   O4   O 0 1 N N N -40.068 -17.471 4.985 -0.462 3.938  -0.477 O4   Y02 5  
Y02 O5   O5   O 0 1 N N N -39.335 -14.968 3.993 1.848  3.425  0.623  O5   Y02 6  
Y02 O6   O6   O 0 1 N N N -39.879 -21.728 3.997 -3.839 0.629  0.144  O6   Y02 7  
Y02 C01  C01  C 0 1 N N N -44.604 -15.282 6.478 6.648  -2.165 0.197  C01  Y02 8  
Y02 C02  C02  C 0 1 N N N -44.321 -15.086 4.990 5.336  -1.702 -0.382 C02  Y02 9  
Y02 C03  C03  C 0 1 N N N -43.608 -14.109 4.477 5.084  -0.421 -0.491 C03  Y02 10 
Y02 C04  C04  C 0 1 N N R -43.224 -14.092 3.036 3.772  0.042  -1.071 C04  Y02 11 
Y02 C05  C05  C 0 1 N N S -41.740 -14.261 2.764 3.082  0.984  -0.082 C05  Y02 12 
Y02 C06  C06  C 0 1 N N R -41.386 -15.723 3.008 1.696  1.355  -0.614 C06  Y02 13 
Y02 C07  C07  C 0 1 N N R -39.879 -16.013 3.153 1.006  2.298  0.374  C07  Y02 14 
Y02 C08  C08  C 0 1 N N N -46.123 -15.362 6.669 7.496  -0.949 0.575  C08  Y02 15 
Y02 C09  C09  C 0 1 N N N -43.970 -16.625 6.865 6.384  -3.011 1.445  C09  Y02 16 
Y02 C10  C10  C 0 1 N N N -44.091 -14.176 7.387 7.395  -3.006 -0.840 C10  Y02 17 
Y02 C11  C11  C 0 1 N N N -39.690 -17.319 3.790 -0.302 2.766  -0.208 C11  Y02 18 
Y02 C19  C19  C 0 1 N N N -38.880 -19.657 3.605 -2.567 2.338  -0.998 C19  Y02 19 
Y02 C20  C20  C 0 1 N N N -40.086 -20.537 3.265 -3.514 1.145  -1.148 C20  Y02 20 
Y02 C21  C21  C 0 1 N N N -37.932 -14.847 3.907 2.165  3.620  2.003  C21  Y02 21 
Y02 C22  C22  C 0 1 Y N N -40.782 -22.788 3.642 -4.677 -0.440 0.188  C22  Y02 22 
Y02 C23  C23  C 0 1 Y N N -42.028 -22.822 4.189 -4.162 -1.728 0.152  C23  Y02 23 
Y02 C24  C24  C 0 1 Y N N -42.847 -23.851 3.860 -5.016 -2.813 0.197  C24  Y02 24 
Y02 C25  C25  C 0 1 Y N N -42.472 -24.833 3.000 -6.382 -2.617 0.279  C25  Y02 25 
Y02 C26  C26  C 0 1 Y N N -41.225 -24.793 2.435 -6.898 -1.334 0.315  C26  Y02 26 
Y02 C27  C27  C 0 1 Y N N -40.331 -23.753 2.743 -6.048 -0.246 0.276  C27  Y02 27 
Y02 C28  C28  C 0 1 N N N -42.461 -21.745 5.173 -2.674 -1.944 0.062  C28  Y02 28 
Y02 C29  C29  C 0 1 N N N -43.388 -25.994 2.655 -7.311 -3.802 0.328  C29  Y02 29 
Y02 C30  C30  C 0 1 N N N -38.908 -23.648 2.184 -6.610 1.152  0.316  C30  Y02 30 
Y02 HN   HN   H 0 1 N N N -38.736 -18.090 2.176 -1.166 0.944  -0.221 HN   Y02 31 
Y02 HO1  HO1  H 0 1 N N N -43.317 -12.784 1.530 2.730  -1.606 -0.525 HO1  Y02 32 
Y02 HO2  HO2  H 0 1 N N N -41.675 -17.415 1.992 0.780  -0.324 0.052  HO2  Y02 33 
Y02 HO3  HO3  H 0 1 N N N -40.478 -14.031 1.271 2.426  -0.482 1.152  HO3  Y02 34 
Y02 H02  H02  H 0 1 N N N -44.740 -15.808 4.305 4.604  -2.426 -0.708 H02  Y02 35 
Y02 H03  H03  H 0 1 N N N -43.292 -13.297 5.115 5.816  0.303  -0.166 H03  Y02 36 
Y02 H04  H04  H 0 1 N N N -43.770 -14.944 2.605 3.955  0.568  -2.008 H04  Y02 37 
Y02 H05  H05  H 0 1 N N N -41.172 -13.593 3.428 3.680  1.887  0.037  H05  Y02 38 
Y02 H06  H06  H 0 1 N N N -41.848 -15.999 3.967 1.799  1.852  -1.579 H06  Y02 39 
Y02 H07  H07  H 0 1 N N N -39.377 -16.033 2.174 0.820  1.770  1.309  H07  Y02 40 
Y02 H08  H08  H 0 1 N N N -46.352 -15.503 7.736 8.445  -1.284 0.994  H08  Y02 41 
Y02 H08A H08A H 0 0 N N N -46.586 -14.429 6.315 7.684  -0.347 -0.314 H08A Y02 42 
Y02 H08B H08B H 0 0 N N N -46.521 -16.211 6.093 6.964  -0.350 1.314  H08B Y02 43 
Y02 H09  H09  H 0 1 N N N -44.144 -16.819 7.934 5.852  -2.412 2.184  H09  Y02 44 
Y02 H09A H09A H 0 0 N N N -44.423 -17.430 6.268 5.780  -3.877 1.176  H09A Y02 45 
Y02 H09B H09B H 0 0 N N N -42.888 -16.589 6.671 7.333  -3.345 1.864  H09B Y02 46 
Y02 H10  H10  H 0 1 N N N -44.345 -14.412 8.431 8.344  -3.341 -0.421 H10  Y02 47 
Y02 H10A H10A H 0 0 N N N -42.999 -14.094 7.284 6.791  -3.872 -1.109 H10A Y02 48 
Y02 H10B H10B H 0 0 N N N -44.558 -13.222 7.103 7.583  -2.404 -1.729 H10B Y02 49 
Y02 H19  H19  H 0 1 N N N -37.978 -20.089 3.148 -3.017 3.077  -0.334 H19  Y02 50 
Y02 H19A H19A H 0 0 N N N -38.761 -19.615 4.698 -2.390 2.786  -1.975 H19A Y02 51 
Y02 H20  H20  H 0 1 N N N -40.136 -20.740 2.185 -3.029 0.368  -1.739 H20  Y02 52 
Y02 H20A H20A H 0 0 N N N -41.027 -20.050 3.560 -4.427 1.467  -1.651 H20A Y02 53 
Y02 H21  H21  H 0 1 N N N -37.592 -14.037 4.569 2.743  4.537  2.116  H21  Y02 54 
Y02 H21A H21A H 0 0 N N N -37.463 -15.793 4.215 1.244  3.698  2.580  H21A Y02 55 
Y02 H21B H21B H 0 0 N N N -37.647 -14.616 2.870 2.750  2.775  2.364  H21B Y02 56 
Y02 H24  H24  H 0 1 N N N -43.834 -23.891 4.298 -4.616 -3.816 0.168  H24  Y02 57 
Y02 H26  H26  H 0 1 N N N -40.925 -25.569 1.746 -7.965 -1.183 0.378  H26  Y02 58 
Y02 H28  H28  H 0 1 N N N -42.939 -20.919 4.626 -2.253 -2.000 1.066  H28  Y02 59 
Y02 H28A H28A H 0 0 N N N -43.176 -22.171 5.892 -2.472 -2.874 -0.469 H28A Y02 60 
Y02 H28B H28B H 0 0 N N N -41.580 -21.366 5.712 -2.218 -1.112 -0.476 H28B Y02 61 
Y02 H29  H29  H 0 1 N N N -43.995 -25.734 1.775 -7.475 -4.093 1.365  H29  Y02 62 
Y02 H29A H29A H 0 0 N N N -42.782 -26.885 2.432 -8.264 -3.536 -0.129 H29A Y02 63 
Y02 H29B H29B H 0 0 N N N -44.050 -26.204 3.508 -6.867 -4.635 -0.217 H29B Y02 64 
Y02 H30  H30  H 0 1 N N N -38.212 -24.183 2.848 -6.690 1.482  1.352  H30  Y02 65 
Y02 H30A H30A H 0 0 N N N -38.875 -24.096 1.180 -5.949 1.825  -0.230 H30A Y02 66 
Y02 H30B H30B H 0 0 N N N -38.615 -22.589 2.123 -7.597 1.159  -0.145 H30B Y02 67 
# 
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 
Y02 N   C19  SING N N 1  
Y02 N   C11  SING N N 2  
Y02 N   HN   SING N N 3  
Y02 O1  C04  SING N N 4  
Y02 O1  HO1  SING N N 5  
Y02 O2  C06  SING N N 6  
Y02 O2  HO2  SING N N 7  
Y02 O3  C05  SING N N 8  
Y02 O3  HO3  SING N N 9  
Y02 C11 O4   DOUB N N 10 
Y02 C07 O5   SING N N 11 
Y02 C21 O5   SING N N 12 
Y02 C20 O6   SING N N 13 
Y02 C22 O6   SING N N 14 
Y02 C02 C01  SING N E 15 
Y02 C01 C08  SING N N 16 
Y02 C01 C09  SING N N 17 
Y02 C01 C10  SING N N 18 
Y02 C03 C02  DOUB N N 19 
Y02 C02 H02  SING N N 20 
Y02 C04 C03  SING N N 21 
Y02 C03 H03  SING N N 22 
Y02 C05 C04  SING N N 23 
Y02 C04 H04  SING N N 24 
Y02 C05 C06  SING N N 25 
Y02 C05 H05  SING N N 26 
Y02 C06 C07  SING N N 27 
Y02 C06 H06  SING N N 28 
Y02 C07 C11  SING N N 29 
Y02 C07 H07  SING N N 30 
Y02 C08 H08  SING N N 31 
Y02 C08 H08A SING N N 32 
Y02 C08 H08B SING N N 33 
Y02 C09 H09  SING N N 34 
Y02 C09 H09A SING N N 35 
Y02 C09 H09B SING N N 36 
Y02 C10 H10  SING N N 37 
Y02 C10 H10A SING N N 38 
Y02 C10 H10B SING N N 39 
Y02 C20 C19  SING N N 40 
Y02 C19 H19  SING N N 41 
Y02 C19 H19A SING N N 42 
Y02 C20 H20  SING N N 43 
Y02 C20 H20A SING N N 44 
Y02 C21 H21  SING N N 45 
Y02 C21 H21A SING N N 46 
Y02 C21 H21B SING N N 47 
Y02 C27 C22  DOUB Y N 48 
Y02 C22 C23  SING Y N 49 
Y02 C24 C23  DOUB Y N 50 
Y02 C23 C28  SING N N 51 
Y02 C25 C24  SING Y N 52 
Y02 C24 H24  SING N N 53 
Y02 C26 C25  DOUB Y N 54 
Y02 C29 C25  SING N N 55 
Y02 C26 C27  SING Y N 56 
Y02 C26 H26  SING N N 57 
Y02 C30 C27  SING N N 58 
Y02 C28 H28  SING N N 59 
Y02 C28 H28A SING N N 60 
Y02 C28 H28B SING N N 61 
Y02 C29 H29  SING N N 62 
Y02 C29 H29A SING N N 63 
Y02 C29 H29B SING N N 64 
Y02 C30 H30  SING N N 65 
Y02 C30 H30A SING N N 66 
Y02 C30 H30B SING N N 67 
# 
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 
Y02 SMILES           ACDLabs              12.01 "O=C(NCCOc1c(cc(cc1C)C)C)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C"                                                                                                                                  
Y02 SMILES_CANONICAL CACTVS               3.370 "CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C)C(=O)NCCOc1c(C)cc(C)cc1C"                                                                                                                 
Y02 SMILES           CACTVS               3.370 "CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(=O)NCCOc1c(C)cc(C)cc1C"                                                                                                                        
Y02 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(c(c(c1)C)OCCNC(=O)[C@@H]([C@@H]([C@H]([C@@H](/C=C/C(C)(C)C)O)O)O)OC)C"                                                                                                             
Y02 SMILES           "OpenEye OEToolkits" 1.7.0 "Cc1cc(c(c(c1)C)OCCNC(=O)C(C(C(C(C=CC(C)(C)C)O)O)O)OC)C"                                                                                                                                  
Y02 InChI            InChI                1.03  "InChI=1S/C23H37NO6/c1-14-12-15(2)20(16(3)13-14)30-11-10-24-22(28)21(29-7)19(27)18(26)17(25)8-9-23(4,5)6/h8-9,12-13,17-19,21,25-27H,10-11H2,1-7H3,(H,24,28)/b9-8+/t17-,18+,19-,21-/m1/s1" 
Y02 InChIKey         InChI                1.03  UMRMEUOEFMNZRM-SWQIVCBNSA-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 
Y02 "SYSTEMATIC NAME" ACDLabs              12.01 "(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]non-6-enamide" 
Y02 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]non-6-enamide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y02 "Create component"     2010-11-15 RCSB 
Y02 "Modify aromatic_flag" 2011-06-04 RCSB 
Y02 "Modify descriptor"    2011-06-04 RCSB 
Y02 "Modify name"          2013-05-23 RCSB 
# 
