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 #