data_AY1 # _chem_comp.id AY1 _chem_comp.name "[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 2-methylpropanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H38 N2 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-01-13 _chem_comp.pdbx_modified_date 2016-03-04 _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 534.599 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AY1 _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 1NTK _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 AY1 C1 C1 C 0 1 N N N 56.779 67.776 141.021 7.864 1.872 0.360 C1 AY1 1 AY1 C2 C2 C 0 1 Y N N 59.103 68.620 141.045 5.625 1.093 0.134 C2 AY1 2 AY1 C3 C3 C 0 1 Y N N 59.625 67.983 139.921 5.727 0.847 -1.226 C3 AY1 3 AY1 C5 C5 C 0 1 Y N N 61.820 69.031 140.277 3.340 0.727 -1.407 C5 AY1 4 AY1 O5 O5 O 0 1 N N N 66.367 73.805 143.013 -2.179 -1.401 -2.730 O5 AY1 5 AY1 C6 C6 C 0 1 Y N N 61.333 69.687 141.386 3.220 0.968 -0.036 C6 AY1 6 AY1 C7 C7 C 0 1 Y N N 59.956 69.478 141.784 4.372 1.152 0.739 C7 AY1 7 AY1 C8 C8 C 0 1 N N N 62.089 70.605 142.264 1.887 1.029 0.593 C8 AY1 8 AY1 C9 C9 C 0 1 N N S 64.165 71.933 142.751 -0.544 0.912 0.469 C9 AY1 9 AY1 O9 O9 O 0 1 N N N 68.645 73.218 146.638 -1.213 -4.639 0.213 O9 AY1 10 AY1 C11 C11 C 0 1 N N N 62.056 73.571 142.606 -1.292 2.683 -1.114 C11 AY1 11 AY1 C12 C12 C 0 1 N N N 65.488 74.104 143.788 -2.305 -0.741 -1.725 C12 AY1 12 AY1 C13 C13 C 0 1 N N R 65.580 74.311 145.260 -3.252 -1.284 -0.705 C13 AY1 13 AY1 C14 C14 C 0 1 N N R 66.280 73.077 145.910 -2.543 -2.388 0.107 C14 AY1 14 AY1 C4 C4 C 0 1 Y N N 60.966 68.182 139.558 4.587 0.665 -1.991 C4 AY1 15 AY1 N1 N1 N 0 1 N N N 57.848 68.551 141.560 6.784 1.276 0.902 N1 AY1 16 AY1 N2 N2 N 0 1 N N N 63.363 70.906 142.066 0.780 0.852 -0.155 N2 AY1 17 AY1 O1 O1 O 0 1 N N N 56.979 67.123 140.040 7.859 2.189 -0.811 O1 AY1 18 AY1 O2 O2 O 0 1 N N N 59.468 70.021 142.764 4.268 1.387 2.072 O2 AY1 19 AY1 O3 O3 O 0 1 N N N 61.451 71.062 143.196 1.786 1.239 1.786 O3 AY1 20 AY1 C10 C10 C 0 1 N N R 63.560 73.364 142.415 -1.593 1.282 -0.579 C10 AY1 21 AY1 O4 O4 O 0 1 N N N 64.179 74.321 143.375 -1.596 0.354 -1.672 O4 AY1 22 AY1 O6 O6 O 0 1 N N N 65.108 71.405 144.830 -2.106 -0.588 1.614 O6 AY1 23 AY1 C15 C15 C 0 1 N N S 65.189 71.925 146.256 -2.632 -1.960 1.598 C15 AY1 24 AY1 C16 C16 C 0 1 N N N 65.786 70.839 147.144 -4.085 -1.982 2.076 C16 AY1 25 AY1 C17 C17 C 0 1 N N N 63.927 71.655 144.226 -0.894 -0.437 1.044 C17 AY1 26 AY1 C18 C18 C 0 1 N N N 66.537 75.531 145.505 -3.690 -0.160 0.236 C18 AY1 27 AY1 C19 C19 C 0 1 N N N 66.066 76.785 144.752 -4.529 0.857 -0.541 C19 AY1 28 AY1 C20 C20 C 0 1 N N N 64.643 77.181 145.201 -4.967 1.982 0.400 C20 AY1 29 AY1 O7 O7 O 0 1 N N N 62.885 71.744 144.835 -0.112 -1.356 0.994 O7 AY1 30 AY1 O8 O8 O 0 1 N N N 66.495 73.599 147.288 -1.154 -2.490 -0.301 O8 AY1 31 AY1 C21 C21 C 0 1 N N N 64.568 78.555 145.883 -5.806 2.999 -0.377 C21 AY1 32 AY1 C22 C22 C 0 1 N N N 64.275 78.435 147.383 -6.244 4.123 0.563 C22 AY1 33 AY1 C23 C23 C 0 1 N N N 65.442 78.944 148.239 -7.083 5.140 -0.213 C23 AY1 34 AY1 C24 C24 C 0 1 N N N 67.904 73.564 147.547 -0.577 -3.699 -0.201 C24 AY1 35 AY1 C25 C25 C 0 1 N N N 68.423 73.962 148.887 0.863 -3.882 -0.605 C25 AY1 36 AY1 C26 C26 C 0 1 N N N 69.896 73.567 148.935 1.752 -2.977 0.249 C26 AY1 37 AY1 C27 C27 C 0 1 N N N 68.194 75.474 149.048 1.270 -5.342 -0.395 C27 AY1 38 AY1 H1 H1 H 0 1 N N N 55.806 67.779 141.491 8.733 2.072 0.970 H1 AY1 39 AY1 H2 H2 H 0 1 N N N 58.997 67.335 139.328 6.700 0.798 -1.692 H2 AY1 40 AY1 H3 H3 H 0 1 N N N 62.845 69.168 139.966 2.454 0.584 -2.009 H3 AY1 41 AY1 H4 H4 H 0 1 N N N 65.232 71.885 142.489 -0.540 1.659 1.263 H4 AY1 42 AY1 H5 H5 H 0 1 N N N 61.790 74.603 142.335 -0.301 2.694 -1.567 H5 AY1 43 AY1 H6 H6 H 0 1 N N N 61.505 72.869 141.963 -2.037 2.954 -1.862 H6 AY1 44 AY1 H7 H7 H 0 1 N N N 61.792 73.389 143.658 -1.325 3.400 -0.294 H7 AY1 45 AY1 H8 H8 H 0 1 N N N 64.594 74.489 145.714 -4.126 -1.702 -1.204 H8 AY1 46 AY1 H9 H9 H 0 1 N N N 67.171 72.709 145.379 -3.049 -3.342 -0.039 H9 AY1 47 AY1 H10 H10 H 0 1 N N N 61.354 67.663 138.694 4.675 0.474 -3.050 H10 AY1 48 AY1 H11 H11 H 0 1 N N N 63.838 70.371 141.367 0.860 0.684 -1.108 H11 AY1 49 AY1 H12 H12 H 0 1 N N N 63.839 73.632 141.385 -2.578 1.283 -0.112 H12 AY1 50 AY1 H13 H13 H 0 1 N N N 64.244 72.342 146.635 -2.016 -2.611 2.218 H13 AY1 51 AY1 H14 H14 H 0 1 N N N 65.849 71.205 148.179 -4.284 -2.920 2.593 H14 AY1 52 AY1 H15 H15 H 0 1 N N N 65.146 69.945 147.110 -4.256 -1.148 2.757 H15 AY1 53 AY1 H16 H16 H 0 1 N N N 66.793 70.583 146.783 -4.751 -1.892 1.217 H16 AY1 54 AY1 H17 H17 H 0 1 N N N 67.547 75.266 145.159 -4.285 -0.576 1.049 H17 AY1 55 AY1 H18 H18 H 0 1 N N N 66.564 75.752 146.582 -2.809 0.334 0.647 H18 AY1 56 AY1 H19 H19 H 0 1 N N N 66.061 76.578 143.672 -3.934 1.274 -1.353 H19 AY1 57 AY1 H20 H20 H 0 1 N N N 66.756 77.615 144.963 -5.410 0.363 -0.951 H20 AY1 58 AY1 H21 H21 H 0 1 N N N 63.992 77.198 144.315 -5.562 1.565 1.212 H21 AY1 59 AY1 H22 H22 H 0 1 N N N 64.279 76.422 145.909 -4.086 2.476 0.810 H22 AY1 60 AY1 H23 H23 H 0 1 N N N 65.530 79.071 145.749 -5.211 3.415 -1.190 H23 AY1 61 AY1 H24 H24 H 0 1 N N N 63.767 79.143 145.410 -6.687 2.505 -0.788 H24 AY1 62 AY1 H25 H25 H 0 1 N N N 63.378 79.026 147.618 -6.839 3.706 1.376 H25 AY1 63 AY1 H26 H26 H 0 1 N N N 64.091 77.378 147.626 -5.363 4.617 0.974 H26 AY1 64 AY1 H27 H27 H 0 1 N N N 65.189 78.839 149.304 -6.488 5.557 -1.026 H27 AY1 65 AY1 H28 H28 H 0 1 N N N 66.344 78.355 148.017 -7.964 4.646 -0.624 H28 AY1 66 AY1 H29 H29 H 0 1 N N N 65.630 80.003 148.009 -7.395 5.941 0.457 H29 AY1 67 AY1 H30 H30 H 0 1 N N N 67.874 73.426 149.675 0.981 -3.620 -1.657 H30 AY1 68 AY1 H31 H31 H 0 1 N N N 70.319 73.845 149.912 1.634 -3.239 1.300 H31 AY1 69 AY1 H32 H32 H 0 1 N N N 69.989 72.480 148.791 2.794 -3.109 -0.043 H32 AY1 70 AY1 H33 H33 H 0 1 N N N 70.442 74.091 148.137 1.462 -1.936 0.099 H33 AY1 71 AY1 H34 H34 H 0 1 N N N 68.568 75.799 150.030 0.636 -5.987 -1.004 H34 AY1 72 AY1 H35 H35 H 0 1 N N N 68.732 76.013 148.254 2.311 -5.475 -0.688 H35 AY1 73 AY1 H36 H36 H 0 1 N N N 67.118 75.692 148.975 1.151 -5.604 0.656 H36 AY1 74 AY1 H37 H37 H 0 1 N N N 57.658 69.087 142.383 6.808 0.973 1.823 H37 AY1 75 AY1 H38 H38 H 0 1 N N N 60.123 70.568 143.183 4.204 2.324 2.302 H38 AY1 76 # 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 AY1 C4 C3 DOUB Y N 1 AY1 C4 C5 SING Y N 2 AY1 C3 C2 SING Y N 3 AY1 O1 C1 DOUB N N 4 AY1 C5 C6 DOUB Y N 5 AY1 C1 N1 SING N N 6 AY1 C2 N1 SING N N 7 AY1 C2 C7 DOUB Y N 8 AY1 C6 C7 SING Y N 9 AY1 C6 C8 SING N N 10 AY1 C7 O2 SING N N 11 AY1 N2 C8 SING N N 12 AY1 N2 C9 SING N N 13 AY1 C8 O3 DOUB N N 14 AY1 C10 C11 SING N N 15 AY1 C10 C9 SING N N 16 AY1 C10 O4 SING N N 17 AY1 C9 C17 SING N N 18 AY1 O5 C12 DOUB N N 19 AY1 O4 C12 SING N N 20 AY1 C12 C13 SING N N 21 AY1 C17 O6 SING N N 22 AY1 C17 O7 DOUB N N 23 AY1 C19 C20 SING N N 24 AY1 C19 C18 SING N N 25 AY1 O6 C15 SING N N 26 AY1 C20 C21 SING N N 27 AY1 C13 C18 SING N N 28 AY1 C13 C14 SING N N 29 AY1 C21 C22 SING N N 30 AY1 C14 C15 SING N N 31 AY1 C14 O8 SING N N 32 AY1 C15 C16 SING N N 33 AY1 O9 C24 DOUB N N 34 AY1 O8 C24 SING N N 35 AY1 C22 C23 SING N N 36 AY1 C24 C25 SING N N 37 AY1 C25 C26 SING N N 38 AY1 C25 C27 SING N N 39 AY1 C1 H1 SING N N 40 AY1 C3 H2 SING N N 41 AY1 C5 H3 SING N N 42 AY1 C9 H4 SING N N 43 AY1 C11 H5 SING N N 44 AY1 C11 H6 SING N N 45 AY1 C11 H7 SING N N 46 AY1 C13 H8 SING N N 47 AY1 C14 H9 SING N N 48 AY1 C4 H10 SING N N 49 AY1 N2 H11 SING N N 50 AY1 C10 H12 SING N N 51 AY1 C15 H13 SING N N 52 AY1 C16 H14 SING N N 53 AY1 C16 H15 SING N N 54 AY1 C16 H16 SING N N 55 AY1 C18 H17 SING N N 56 AY1 C18 H18 SING N N 57 AY1 C19 H19 SING N N 58 AY1 C19 H20 SING N N 59 AY1 C20 H21 SING N N 60 AY1 C20 H22 SING N N 61 AY1 C21 H23 SING N N 62 AY1 C21 H24 SING N N 63 AY1 C22 H25 SING N N 64 AY1 C22 H26 SING N N 65 AY1 C23 H27 SING N N 66 AY1 C23 H28 SING N N 67 AY1 C23 H29 SING N N 68 AY1 C25 H30 SING N N 69 AY1 C26 H31 SING N N 70 AY1 C26 H32 SING N N 71 AY1 C26 H33 SING N N 72 AY1 C27 H34 SING N N 73 AY1 C27 H35 SING N N 74 AY1 C27 H36 SING N N 75 AY1 N1 H37 SING N N 76 AY1 O2 H38 SING N N 77 # 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 AY1 SMILES ACDLabs 12.01 "C(Nc1c(c(ccc1)C(=O)NC2C(OC(C(C(C(=O)OC2C)CCCCCC)OC(=O)C(C)C)C)=O)O)=O" AY1 InChI InChI 1.03 "InChI=1S/C27H38N2O9/c1-6-7-8-9-11-19-23(38-25(33)15(2)3)17(5)37-27(35)21(16(4)36-26(19)34)29-24(32)18-12-10-13-20(22(18)31)28-14-30/h10,12-17,19,21,23,31H,6-9,11H2,1-5H3,(H,28,30)(H,29,32)/t16-,17+,19-,21+,23+/m1/s1" AY1 InChIKey InChI 1.03 KHLDVDGEVBRYTL-JABWOZRQSA-N AY1 SMILES_CANONICAL CACTVS 3.385 "CCCCCC[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O" AY1 SMILES CACTVS 3.385 "CCCCCC[CH]1[CH](OC(=O)C(C)C)[CH](C)OC(=O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)OC1=O" AY1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)C(C)C" AY1 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)C(C)C" # 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 AY1 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3S,6S,7R,8R)-3-{[3-(formylamino)-2-hydroxybenzoyl]amino}-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate (non-preferred name)" AY1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 2-methylpropanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AY1 "Create component" 2004-01-13 RCSB AY1 "Modify descriptor" 2011-06-04 RCSB AY1 "Other modification" 2016-03-04 RCSB #