data_Y10 # _chem_comp.id Y10 _chem_comp.name "(E,2R,3R,4S,5R)-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H31 N O5" _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 2012-06-17 _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 377.475 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y10 _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 3PKD _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 Y10 N N N 0 1 N N N 25.024 -3.711 11.194 -2.061 -0.856 -0.498 N Y10 1 Y10 O1 O1 O 0 1 N N N 25.592 1.926 15.221 2.354 1.536 0.631 O1 Y10 2 Y10 O2 O2 O 0 1 N N N 26.373 -1.636 13.352 0.248 0.413 0.088 O2 Y10 3 Y10 O3 O3 O 0 1 N N N 24.988 -0.668 15.329 2.524 -0.744 -1.110 O3 Y10 4 Y10 O4 O4 O 0 1 N N N 23.987 -1.890 10.295 -1.973 -2.745 0.663 O4 Y10 5 Y10 O5 O5 O 0 1 N N N 22.875 -1.299 12.691 0.578 -3.221 0.404 O5 Y10 6 Y10 C01 C01 C 0 1 N N N 25.849 3.037 10.492 6.420 1.473 -0.211 C01 Y10 7 Y10 C02 C02 C 0 1 N N N 26.154 2.277 11.763 4.959 1.437 0.157 C02 Y10 8 Y10 C03 C03 C 0 1 N N N 25.287 2.131 12.776 4.434 0.343 0.651 C03 Y10 9 Y10 C04 C04 C 0 1 N N R 25.765 1.236 13.913 2.973 0.307 1.019 C04 Y10 10 Y10 C05 C05 C 0 1 N N S 24.819 0.028 14.046 2.293 -0.857 0.295 C05 Y10 11 Y10 C06 C06 C 0 1 N N R 25.164 -0.964 12.927 0.789 -0.819 0.569 C06 Y10 12 Y10 C07 C07 C 0 1 N N R 24.074 -2.046 12.655 0.110 -1.988 -0.147 C07 Y10 13 Y10 C08 C08 C 0 1 N N N 24.496 3.740 10.512 7.055 0.114 0.089 C08 Y10 14 Y10 C09 C09 C 0 1 N N N 25.856 2.012 9.361 6.563 1.784 -1.702 C09 Y10 15 Y10 C10 C10 C 0 1 N N N 26.955 4.074 10.227 7.125 2.557 0.606 C10 Y10 16 Y10 C11 C11 C 0 1 N N N 24.342 -2.567 11.290 -1.383 -1.891 0.036 C11 Y10 17 Y10 C12 C12 C 0 1 N N N 25.471 -4.252 9.948 -3.511 -0.759 -0.315 C12 Y10 18 Y10 C13 C13 C 0 1 N N N 26.163 -5.605 10.241 -4.153 0.067 -1.450 C13 Y10 19 Y10 C14 C14 C 0 1 Y N N 27.213 -5.704 9.200 -5.286 0.828 -0.795 C14 Y10 20 Y10 C15 C15 C 0 1 Y N N 27.442 -4.488 8.619 -5.112 0.835 0.576 C15 Y10 21 Y10 C16 C16 C 0 1 N N N 26.502 -3.437 9.184 -3.852 0.078 0.937 C16 Y10 22 Y10 C17 C17 C 0 1 Y N N 27.943 -6.894 8.875 -6.381 1.464 -1.354 C17 Y10 23 Y10 C18 C18 C 0 1 Y N N 28.953 -6.741 7.884 -7.300 2.105 -0.546 C18 Y10 24 Y10 C19 C19 C 0 1 Y N N 29.124 -5.481 7.272 -7.127 2.112 0.825 C19 Y10 25 Y10 C20 C20 C 0 1 Y N N 28.391 -4.308 7.593 -6.035 1.478 1.385 C20 Y10 26 Y10 C21 C21 C 0 1 N N N 21.735 -2.177 12.785 1.472 -3.938 -0.451 C21 Y10 27 Y10 HN HN H 0 1 N N N 25.232 -4.213 12.033 -1.588 -0.174 -0.999 HN Y10 28 Y10 HO1 HO1 H 0 1 N N N 25.893 1.359 15.921 2.405 1.720 -0.317 HO1 Y10 29 Y10 HO2 HO2 H 0 1 N N N 26.634 -2.267 12.691 0.368 0.551 -0.861 HO2 Y10 30 Y10 HO3 HO3 H 0 1 N N N 24.389 -1.404 15.372 2.184 0.072 -1.501 HO3 Y10 31 Y10 H02 H02 H 0 1 N N N 27.129 1.824 11.861 4.344 2.313 0.013 H02 Y10 32 Y10 H03 H03 H 0 1 N N N 24.320 2.613 12.785 5.049 -0.533 0.795 H03 Y10 33 Y10 H04 H04 H 0 1 N N N 26.804 0.910 13.756 2.873 0.174 2.096 H04 Y10 34 Y10 H05 H05 H 0 1 N N N 23.779 0.365 13.928 2.705 -1.799 0.657 H05 Y10 35 Y10 H06 H06 H 0 1 N N N 25.346 -0.406 11.997 0.613 -0.899 1.642 H06 Y10 36 Y10 H07 H07 H 0 1 N N N 24.112 -2.841 13.414 0.349 -1.951 -1.210 H07 Y10 37 Y10 H08 H08 H 0 1 N N N 24.480 4.482 11.324 6.552 -0.659 -0.493 H08 Y10 38 Y10 H08A H08A H 0 0 N N N 24.332 4.247 9.549 8.111 0.140 -0.177 H08A Y10 39 Y10 H08B H08B H 0 0 N N N 23.700 2.999 10.677 6.953 -0.108 1.152 H08B Y10 40 Y10 H09 H09 H 0 1 N N N 25.069 1.264 9.538 6.060 1.012 -2.284 H09 Y10 41 Y10 H09A H09A H 0 0 N N N 25.669 2.521 8.404 6.110 2.753 -1.916 H09A Y10 42 Y10 H09B H09B H 0 0 N N N 26.835 1.512 9.325 7.619 1.810 -1.968 H09B Y10 43 Y10 H10 H10 H 0 1 N N N 26.961 4.819 11.036 8.182 2.583 0.340 H10 Y10 44 Y10 H10A H10A H 0 0 N N N 27.931 3.568 10.188 6.673 3.525 0.392 H10A Y10 45 Y10 H10B H10B H 0 0 N N N 26.764 4.576 9.267 7.023 2.335 1.669 H10B Y10 46 Y10 H12 H12 H 0 1 N N N 24.610 -4.438 9.289 -3.960 -1.750 -0.256 H12 Y10 47 Y10 H13 H13 H 0 1 N N N 26.608 -5.607 11.247 -3.425 0.761 -1.872 H13 Y10 48 Y10 H13A H13A H 0 0 N N N 25.448 -6.436 10.155 -4.539 -0.593 -2.227 H13A Y10 49 Y10 H16 H16 H 0 1 N N N 26.027 -2.860 8.377 -4.033 -0.575 1.790 H16 Y10 50 Y10 H16A H16A H 0 0 N N N 27.038 -2.752 9.857 -3.043 0.775 1.157 H16A Y10 51 Y10 H17 H17 H 0 1 N N N 27.740 -7.843 9.350 -6.517 1.460 -2.425 H17 Y10 52 Y10 H18 H18 H 0 1 N N N 29.579 -7.576 7.605 -8.153 2.601 -0.986 H18 Y10 53 Y10 H19 H19 H 0 1 N N N 29.872 -5.403 6.497 -7.844 2.612 1.458 H19 Y10 54 Y10 H20 H20 H 0 1 N N N 28.547 -3.362 7.095 -5.900 1.483 2.456 H20 Y10 55 Y10 H21 H21 H 0 1 N N N 20.812 -1.579 12.812 2.300 -3.289 -0.736 H21 Y10 56 Y10 H21A H21A H 0 0 N N N 21.714 -2.845 11.911 1.857 -4.810 0.076 H21A Y10 57 Y10 H21B H21B H 0 0 N N N 21.810 -2.777 13.704 0.938 -4.260 -1.345 H21B Y10 58 # 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 Y10 C12 N SING N N 1 Y10 N C11 SING N N 2 Y10 N HN SING N N 3 Y10 C04 O1 SING N N 4 Y10 O1 HO1 SING N N 5 Y10 C06 O2 SING N N 6 Y10 O2 HO2 SING N N 7 Y10 C05 O3 SING N N 8 Y10 O3 HO3 SING N N 9 Y10 O4 C11 DOUB N N 10 Y10 C07 O5 SING N N 11 Y10 O5 C21 SING N N 12 Y10 C09 C01 SING N N 13 Y10 C10 C01 SING N N 14 Y10 C01 C08 SING N N 15 Y10 C01 C02 SING N N 16 Y10 C02 C03 DOUB N E 17 Y10 C02 H02 SING N N 18 Y10 C03 C04 SING N N 19 Y10 C03 H03 SING N N 20 Y10 C04 C05 SING N N 21 Y10 C04 H04 SING N N 22 Y10 C06 C05 SING N N 23 Y10 C05 H05 SING N N 24 Y10 C07 C06 SING N N 25 Y10 C06 H06 SING N N 26 Y10 C11 C07 SING N N 27 Y10 C07 H07 SING N N 28 Y10 C08 H08 SING N N 29 Y10 C08 H08A SING N N 30 Y10 C08 H08B SING N N 31 Y10 C09 H09 SING N N 32 Y10 C09 H09A SING N N 33 Y10 C09 H09B SING N N 34 Y10 C10 H10 SING N N 35 Y10 C10 H10A SING N N 36 Y10 C10 H10B SING N N 37 Y10 C16 C12 SING N N 38 Y10 C12 C13 SING N N 39 Y10 C12 H12 SING N N 40 Y10 C14 C13 SING N N 41 Y10 C13 H13 SING N N 42 Y10 C13 H13A SING N N 43 Y10 C15 C14 DOUB Y N 44 Y10 C17 C14 SING Y N 45 Y10 C20 C15 SING Y N 46 Y10 C15 C16 SING N N 47 Y10 C16 H16 SING N N 48 Y10 C16 H16A SING N N 49 Y10 C18 C17 DOUB Y N 50 Y10 C17 H17 SING N N 51 Y10 C19 C18 SING Y N 52 Y10 C18 H18 SING N N 53 Y10 C19 C20 DOUB Y N 54 Y10 C19 H19 SING N N 55 Y10 C20 H20 SING N N 56 Y10 C21 H21 SING N N 57 Y10 C21 H21A SING N N 58 Y10 C21 H21B SING N N 59 # 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 Y10 SMILES ACDLabs 12.01 "O=C(NC2Cc1ccccc1C2)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C" Y10 InChI InChI 1.03 "InChI=1S/C21H31NO5/c1-21(2,3)10-9-16(23)17(24)18(25)19(27-4)20(26)22-15-11-13-7-5-6-8-14(13)12-15/h5-10,15-19,23-25H,11-12H2,1-4H3,(H,22,26)/b10-9+/t16-,17+,18-,19-/m1/s1" Y10 InChIKey InChI 1.03 XTHOIFAGDPGJPZ-PQQJDVFMSA-N Y10 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)NC1Cc2ccccc2C1" Y10 SMILES CACTVS 3.370 "CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(=O)NC1Cc2ccccc2C1" Y10 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NC1Cc2ccccc2C1)OC)O)O)O" Y10 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)C=CC(C(C(C(C(=O)NC1Cc2ccccc2C1)OC)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 Y10 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3R,4S,5R,6E)-N-(2,3-dihydro-1H-inden-2-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name)" Y10 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(E,2R,3R,4S,5R)-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)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 Y10 "Create component" 2010-11-15 RCSB Y10 "Modify aromatic_flag" 2011-06-04 RCSB Y10 "Modify descriptor" 2011-06-04 RCSB Y10 "Modify name" 2012-06-17 RCSB #