data_Y16 # _chem_comp.id Y16 _chem_comp.name "(E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-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 "C14 H26 N2 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 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 318.366 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y16 _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 3PKB _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 Y16 N1 N1 N 0 1 N N N -3.759 -43.191 2.860 -3.436 -0.050 0.129 N1 Y16 1 Y16 O1 O1 O 0 1 N N N -10.790 -43.983 2.532 1.520 -1.558 -0.683 O1 Y16 2 Y16 N2 N2 N 0 1 N N N -0.938 -43.685 5.100 -6.484 -2.128 0.017 N2 Y16 3 Y16 O2 O2 O 0 1 N N N -6.803 -44.465 1.818 -0.774 -0.925 -0.128 O2 Y16 4 Y16 O3 O3 O 0 1 N N N -8.741 -42.719 1.444 1.204 0.664 1.112 O3 Y16 5 Y16 O4 O4 O 0 1 N N N -4.849 -43.613 4.831 -3.489 1.963 -0.802 O4 Y16 6 Y16 O5 O5 O 0 1 N N N -2.002 -41.815 4.442 -4.435 -2.370 0.835 O5 Y16 7 Y16 O6 O6 O 0 1 N N N -6.587 -41.575 4.078 -1.074 2.724 -0.176 O6 Y16 8 Y16 C01 C01 C 0 1 N N N -9.162 -46.198 6.532 5.480 -0.653 0.175 C01 Y16 9 Y16 C02 C02 C 0 1 N N N -9.248 -45.795 5.064 4.045 -0.920 -0.197 C02 Y16 10 Y16 C03 C03 C 0 1 N N N -9.647 -44.657 4.569 3.299 0.049 -0.667 C03 Y16 11 Y16 C04 C04 C 0 1 N N R -9.511 -44.311 3.102 1.863 -0.218 -1.039 C04 Y16 12 Y16 C05 C05 C 0 1 N N S -8.567 -43.204 2.796 0.952 0.758 -0.291 C05 Y16 13 Y16 C06 C06 C 0 1 N N R -7.163 -43.661 2.997 -0.510 0.407 -0.571 C06 Y16 14 Y16 C07 C07 C 0 1 N N R -6.089 -42.574 3.132 -1.421 1.383 0.176 C07 Y16 15 Y16 C08 C08 C 0 1 N N N -7.705 -46.410 6.884 5.688 -0.961 1.659 C08 Y16 16 Y16 C09 C09 C 0 1 N N N -9.797 -45.168 7.494 6.399 -1.542 -0.665 C09 Y16 17 Y16 C10 C10 C 0 1 N N N -9.906 -47.480 6.762 5.811 0.817 -0.091 C10 Y16 18 Y16 C11 C11 C 0 1 N N N -4.850 -43.206 3.649 -2.856 1.121 -0.201 C11 Y16 19 Y16 C12 C12 C 0 1 N N N -2.505 -43.805 3.250 -4.831 -0.305 -0.238 C12 Y16 20 Y16 C13 C13 C 0 1 N N N -1.815 -42.993 4.305 -5.235 -1.675 0.244 C13 Y16 21 Y16 C14 C14 C 0 1 N N N -5.848 -40.380 4.053 -0.732 3.549 0.940 C14 Y16 22 Y16 HN1 HN1 H 0 1 N N N -3.816 -42.739 1.970 -2.929 -0.725 0.606 HN1 Y16 23 Y16 HO1 HO1 H 0 1 N N N -10.682 -43.769 1.613 1.610 -1.750 0.261 HO1 Y16 24 Y16 HN2 HN2 H 0 1 N N N -0.432 -43.209 5.819 -7.123 -1.573 -0.455 HN2 Y16 25 Y16 HN2A HN2A H 0 0 N N N -0.804 -44.666 4.961 -6.743 -3.010 0.327 HN2A Y16 26 Y16 HO2 HO2 H 0 1 N N N -5.910 -44.777 1.908 -0.624 -1.062 0.818 HO2 Y16 27 Y16 HO3 HO3 H 0 1 N N N -8.126 -42.014 1.278 1.046 -0.216 1.482 HO3 Y16 28 Y16 H02 H02 H 0 1 N N N -8.941 -46.543 4.348 3.631 -1.910 -0.076 H02 Y16 29 Y16 H03 H03 H 0 1 N N N -10.093 -43.931 5.233 3.713 1.039 -0.788 H03 Y16 30 Y16 H04 H04 H 0 1 N N N -9.135 -45.211 2.593 1.735 -0.083 -2.113 H04 Y16 31 Y16 H05 H05 H 0 1 N N N -8.764 -42.379 3.497 1.153 1.775 -0.629 H05 Y16 32 Y16 H06 H06 H 0 1 N N N -7.122 -44.299 3.892 -0.702 0.479 -1.642 H06 Y16 33 Y16 H07 H07 H 0 1 N N N -5.902 -42.116 2.149 -1.297 1.246 1.250 H07 Y16 34 Y16 H08 H08 H 0 1 N N N -7.621 -46.702 7.941 5.034 -0.328 2.257 H08 Y16 35 Y16 H08A H08A H 0 0 N N N -7.287 -47.206 6.250 5.453 -2.009 1.849 H08A Y16 36 Y16 H08B H08B H 0 0 N N N -7.148 -45.476 6.716 6.727 -0.768 1.928 H08B Y16 37 Y16 H09 H09 H 0 1 N N N -9.698 -45.524 8.530 7.437 -1.349 -0.396 H09 Y16 38 Y16 H09A H09A H 0 0 N N N -9.283 -44.201 7.388 6.163 -2.589 -0.475 H09A Y16 39 Y16 H09B H09B H 0 0 N N N -10.862 -45.045 7.249 6.251 -1.322 -1.722 H09B Y16 40 Y16 H10 H10 H 0 1 N N N -9.836 -47.760 7.824 6.850 1.010 0.178 H10 Y16 41 Y16 H10A H10A H 0 0 N N N -10.962 -47.345 6.487 5.663 1.037 -1.148 H10A Y16 42 Y16 H10B H10B H 0 0 N N N -9.465 -48.276 6.144 5.157 1.451 0.507 H10B Y16 43 Y16 H12 H12 H 0 1 N N N -2.705 -44.812 3.644 -5.472 0.445 0.225 H12 Y16 44 Y16 H12A H12A H 0 0 N N N -1.851 -43.880 2.368 -4.937 -0.255 -1.321 H12A Y16 45 Y16 H14 H14 H 0 1 N N N -6.269 -39.672 4.782 0.170 3.162 1.414 H14 Y16 46 Y16 H14A H14A H 0 0 N N N -4.800 -40.592 4.311 -0.554 4.568 0.598 H14A Y16 47 Y16 H14B H14B H 0 0 N N N -5.896 -39.940 3.046 -1.551 3.544 1.659 H14B Y16 48 # 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 Y16 N1 C12 SING N N 1 Y16 N1 C11 SING N N 2 Y16 N1 HN1 SING N N 3 Y16 O1 C04 SING N N 4 Y16 O1 HO1 SING N N 5 Y16 C13 N2 SING N N 6 Y16 N2 HN2 SING N N 7 Y16 N2 HN2A SING N N 8 Y16 O2 C06 SING N N 9 Y16 O2 HO2 SING N N 10 Y16 O3 C05 SING N N 11 Y16 O3 HO3 SING N N 12 Y16 C11 O4 DOUB N N 13 Y16 C13 O5 DOUB N N 14 Y16 C07 O6 SING N N 15 Y16 C14 O6 SING N N 16 Y16 C02 C01 SING N N 17 Y16 C01 C10 SING N N 18 Y16 C01 C08 SING N N 19 Y16 C01 C09 SING N N 20 Y16 C03 C02 DOUB N E 21 Y16 C02 H02 SING N N 22 Y16 C04 C03 SING N N 23 Y16 C03 H03 SING N N 24 Y16 C05 C04 SING N N 25 Y16 C04 H04 SING N N 26 Y16 C05 C06 SING N N 27 Y16 C05 H05 SING N N 28 Y16 C06 C07 SING N N 29 Y16 C06 H06 SING N N 30 Y16 C07 C11 SING N N 31 Y16 C07 H07 SING N N 32 Y16 C08 H08 SING N N 33 Y16 C08 H08A SING N N 34 Y16 C08 H08B SING N N 35 Y16 C09 H09 SING N N 36 Y16 C09 H09A SING N N 37 Y16 C09 H09B SING N N 38 Y16 C10 H10 SING N N 39 Y16 C10 H10A SING N N 40 Y16 C10 H10B SING N N 41 Y16 C12 C13 SING N N 42 Y16 C12 H12 SING N N 43 Y16 C12 H12A SING N N 44 Y16 C14 H14 SING N N 45 Y16 C14 H14A SING N N 46 Y16 C14 H14B SING N N 47 # 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 Y16 SMILES ACDLabs 12.01 "O=C(NCC(=O)N)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C" Y16 InChI InChI 1.03 "InChI=1S/C14H26N2O6/c1-14(2,3)6-5-8(17)10(19)11(20)12(22-4)13(21)16-7-9(15)18/h5-6,8,10-12,17,19-20H,7H2,1-4H3,(H2,15,18)(H,16,21)/b6-5+/t8-,10+,11-,12-/m1/s1" Y16 InChIKey InChI 1.03 AVLHKXXFCITIMH-JXTMJACFSA-N Y16 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)NCC(N)=O" Y16 SMILES CACTVS 3.370 "CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(=O)NCC(N)=O" Y16 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NCC(=O)N)OC)O)O)O" Y16 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)C=CC(C(C(C(C(=O)NCC(=O)N)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 Y16 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3R,4S,5R,6E)-N-(2-amino-2-oxoethyl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name)" Y16 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-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 Y16 "Create component" 2010-11-15 RCSB Y16 "Modify descriptor" 2011-06-04 RCSB Y16 "Modify name" 2012-06-17 RCSB #