data_O8D # _chem_comp.id O8D _chem_comp.name "(3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H39 N3 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-18 _chem_comp.pdbx_modified_date 2020-06-12 _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 553.647 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O8D _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 6PCH _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 O8D C10 C1 C 0 1 N N S 255.530 261.295 250.943 -4.095 3.331 0.292 C10 O8D 1 O8D C13 C2 C 0 1 N N N 258.625 259.269 249.834 -5.307 -0.272 0.079 C13 O8D 2 O8D C17 C3 C 0 1 Y N N 260.047 258.679 246.638 -3.542 -3.452 0.145 C17 O8D 3 O8D C21 C4 C 0 1 N N N 252.260 256.501 244.103 3.359 2.000 -0.477 C21 O8D 4 O8D C22 C5 C 0 1 N N N 252.154 257.050 242.878 3.534 0.927 0.280 C22 O8D 5 O8D C24 C6 C 0 1 N N N 252.654 257.483 240.425 5.457 -0.561 -0.236 C24 O8D 6 O8D C26 C7 C 0 1 N N N 250.713 259.085 240.233 7.026 1.282 -0.556 C26 O8D 7 O8D C28 C8 C 0 1 N N N 255.082 255.417 240.765 2.243 -0.936 1.420 C28 O8D 8 O8D O01 O1 O 0 1 N N N 251.207 256.428 246.170 2.543 3.269 1.301 O01 O8D 9 O8D C02 C9 C 0 1 N N N 251.728 257.093 245.285 2.835 3.237 0.121 C02 O8D 10 O8D N03 N1 N 0 1 N N N 251.928 258.407 245.368 2.680 4.345 -0.651 N03 O8D 11 O8D C04 C10 C 0 1 N N N 251.494 259.245 246.463 1.794 5.400 -0.119 C04 O8D 12 O8D C05 C11 C 0 1 N N N 252.602 260.086 247.038 0.387 5.058 -0.543 C05 O8D 13 O8D C06 C12 C 0 1 N N N 253.069 259.967 248.291 -0.496 4.614 0.345 C06 O8D 14 O8D C07 C13 C 0 1 N N N 253.974 260.903 248.925 -1.848 4.239 -0.105 C07 O8D 15 O8D C08 C14 C 0 1 N N N 254.096 262.310 248.386 -2.256 4.460 -1.539 C08 O8D 16 O8D C09 C15 C 0 1 N N N 254.572 260.517 250.067 -2.715 3.723 0.759 C09 O8D 17 O8D C11 C16 C 0 1 N N N 256.833 260.550 251.181 -4.030 1.953 -0.369 C11 O8D 18 O8D C12 C17 C 0 1 N N N 257.767 260.516 249.984 -4.510 0.903 0.597 C12 O8D 19 O8D C14 C18 C 0 1 Y N N 258.899 258.926 248.400 -4.389 -1.463 -0.063 C14 O8D 20 O8D N15 N2 N 0 1 Y N N 258.006 258.750 247.466 -3.281 -1.469 -0.742 N15 O8D 21 O8D C16 C19 C 0 1 Y N N 258.691 258.684 246.343 -2.700 -2.695 -0.601 C16 O8D 22 O8D O18 O2 O 0 1 Y N N 260.180 258.873 247.971 -4.594 -2.674 0.469 O18 O8D 23 O8D O19 O3 O 0 1 N N N 257.802 261.435 249.165 -4.262 0.999 1.775 O19 O8D 24 O8D O20 O4 O 0 1 N N N 254.928 261.389 252.200 -4.571 4.292 -0.652 O20 O8D 25 O8D C23 C20 C 0 1 N N R 252.845 256.525 241.625 3.939 -0.393 -0.334 C23 O8D 26 O8D C25 C21 C 0 1 N N N 251.213 257.843 240.139 6.134 0.483 -1.086 C25 O8D 27 O8D C27 C22 C 0 1 N N R 254.339 256.176 241.896 3.247 -1.528 0.429 C27 O8D 28 O8D C29 C23 C 0 1 N N N 254.703 253.928 240.810 2.993 -0.144 2.493 C29 O8D 29 O8D C30 C24 C 0 1 N N N 256.614 255.545 240.827 1.282 -0.005 0.677 C30 O8D 30 O8D O31 O5 O 0 1 N N N 255.006 257.388 242.245 2.549 -2.400 -0.500 O31 O8D 31 O8D C32 C25 C 0 1 N N N 255.552 257.553 243.464 1.599 -3.189 0.024 C32 O8D 32 O8D C33 C26 C 0 1 N N R 256.127 258.942 243.608 0.835 -4.169 -0.831 C33 O8D 33 O8D N34 N3 N 0 1 N N N 256.965 259.198 244.789 -0.603 -4.008 -0.590 N34 O8D 34 O8D C35 C27 C 0 1 N N N 258.108 258.513 245.048 -1.371 -3.043 -1.116 C35 O8D 35 O8D O36 O6 O 0 1 N N N 258.638 257.756 244.234 -0.944 -2.425 -2.073 O36 O8D 36 O8D C37 C28 C 0 1 N N N 256.463 260.357 245.523 -1.057 -5.065 0.310 C37 O8D 37 O8D C38 C29 C 0 1 N N N 255.646 261.125 244.507 0.085 -6.068 0.508 C38 O8D 38 O8D C39 C30 C 0 1 N N N 255.026 260.009 243.699 1.214 -5.602 -0.424 C39 O8D 39 O8D O40 O7 O 0 1 N N N 255.566 256.711 244.366 1.349 -3.113 1.204 O40 O8D 40 O8D H1 H1 H 0 1 N N N 255.731 262.284 250.505 -4.772 3.293 1.146 H1 O8D 41 O8D H2 H2 H 0 1 N N N 258.103 258.423 250.305 -6.106 -0.509 0.782 H2 O8D 42 O8D H3 H3 H 0 1 N N N 259.584 259.438 250.345 -5.736 -0.022 -0.891 H3 O8D 43 O8D H4 H4 H 0 1 N N N 260.852 258.544 245.931 -3.397 -4.485 0.425 H4 O8D 44 O8D H5 H5 H 0 1 N N N 252.778 255.558 244.195 3.601 1.978 -1.531 H5 O8D 45 O8D H6 H6 H 0 1 N N N 251.533 257.928 242.776 3.345 0.985 1.346 H6 O8D 46 O8D H7 H7 H 0 1 N N N 253.073 257.001 239.529 5.769 -0.443 0.802 H7 O8D 47 O8D H8 H8 H 0 1 N N N 253.206 258.411 240.634 5.736 -1.554 -0.588 H8 O8D 48 O8D H9 H9 H 0 1 N N N 251.352 259.904 240.529 7.277 1.192 0.491 H9 O8D 49 O8D H10 H10 H 0 1 N N N 249.671 259.266 240.013 7.511 2.030 -1.166 H10 O8D 50 O8D H11 H11 H 0 1 N N N 254.743 255.827 239.802 1.678 -1.741 1.890 H11 O8D 51 O8D H12 H12 H 0 1 N N N 252.416 258.848 244.615 3.128 4.438 -1.507 H12 O8D 52 O8D H13 H13 H 0 1 N N N 250.700 259.914 246.099 1.859 5.424 0.969 H13 O8D 53 O8D H14 H14 H 0 1 N N N 251.094 258.601 247.260 2.081 6.368 -0.530 H14 O8D 54 O8D H15 H15 H 0 1 N N N 253.051 260.834 246.401 0.094 5.174 -1.578 H15 O8D 55 O8D H16 H16 H 0 1 N N N 252.747 259.112 248.867 -0.222 4.519 1.383 H16 O8D 56 O8D H17 H17 H 0 1 N N N 254.824 262.872 248.989 -1.369 4.470 -2.172 H17 O8D 57 O8D H18 H18 H 0 1 N N N 254.436 262.274 247.341 -2.920 3.655 -1.856 H18 O8D 58 O8D H19 H19 H 0 1 N N N 253.116 262.808 248.436 -2.776 5.415 -1.626 H19 O8D 59 O8D H20 H20 H 0 1 N N N 254.337 259.518 250.404 -2.420 3.572 1.784 H20 O8D 60 O8D H21 H21 H 0 1 N N N 256.590 259.513 251.457 -4.662 1.946 -1.257 H21 O8D 61 O8D H22 H22 H 0 1 N N N 257.360 261.037 252.014 -3.000 1.737 -0.655 H22 O8D 62 O8D H23 H23 H 0 1 N N N 255.496 261.873 252.788 -4.638 5.190 -0.300 H23 O8D 63 O8D H24 H24 H 0 1 N N N 252.347 255.581 241.357 3.636 -0.419 -1.380 H24 O8D 64 O8D H25 H25 H 0 1 N N N 250.544 257.050 239.840 5.883 0.572 -2.133 H25 O8D 65 O8D H26 H26 H 0 1 N N N 254.350 255.516 242.776 3.995 -2.105 0.974 H26 O8D 66 O8D H27 H27 H 0 1 N N N 253.609 253.826 240.766 2.479 0.801 2.673 H27 O8D 67 O8D H28 H28 H 0 1 N N N 255.154 253.409 239.952 3.023 -0.722 3.417 H28 O8D 68 O8D H29 H29 H 0 1 N N N 255.075 253.483 241.745 4.010 0.054 2.155 H29 O8D 69 O8D H30 H30 H 0 1 N N N 256.895 256.608 240.795 1.784 0.415 -0.194 H30 O8D 70 O8D H31 H31 H 0 1 N N N 256.982 255.096 241.762 0.406 -0.568 0.356 H31 O8D 71 O8D H32 H32 H 0 1 N N N 257.061 255.022 239.968 0.972 0.802 1.341 H32 O8D 72 O8D H33 H33 H 0 1 N N N 256.722 259.156 242.708 1.068 -4.008 -1.879 H33 O8D 73 O8D H34 H34 H 0 1 N N N 257.296 260.971 245.896 -1.336 -4.633 1.271 H34 O8D 74 O8D H35 H35 H 0 1 N N N 255.834 260.040 246.368 -1.917 -5.574 -0.126 H35 O8D 75 O8D H36 H36 H 0 1 N N N 256.285 261.765 243.881 0.423 -6.054 1.544 H36 O8D 76 O8D H37 H37 H 0 1 N N N 254.876 261.741 244.995 -0.243 -7.071 0.233 H37 O8D 77 O8D H38 H38 H 0 1 N N N 254.745 260.364 242.697 1.266 -6.244 -1.304 H38 O8D 78 O8D H39 H39 H 0 1 N N N 254.137 259.608 244.208 2.166 -5.605 0.105 H39 O8D 79 # # 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 O8D C25 C26 DOUB N N 1 O8D C25 C24 SING N N 2 O8D C24 C23 SING N N 3 O8D C28 C29 SING N N 4 O8D C28 C30 SING N N 5 O8D C28 C27 SING N N 6 O8D C23 C27 SING N N 7 O8D C23 C22 SING N N 8 O8D C27 O31 SING N N 9 O8D O31 C32 SING N N 10 O8D C22 C21 DOUB N E 11 O8D C32 C33 SING N N 12 O8D C32 O40 DOUB N N 13 O8D C33 C39 SING N N 14 O8D C33 N34 SING N N 15 O8D C39 C38 SING N N 16 O8D C21 C02 SING N N 17 O8D O36 C35 DOUB N N 18 O8D C38 C37 SING N N 19 O8D N34 C35 SING N N 20 O8D N34 C37 SING N N 21 O8D C35 C16 SING N N 22 O8D C02 N03 SING N N 23 O8D C02 O01 DOUB N N 24 O8D N03 C04 SING N N 25 O8D C16 C17 DOUB Y N 26 O8D C16 N15 SING Y N 27 O8D C04 C05 SING N N 28 O8D C17 O18 SING Y N 29 O8D C05 C06 DOUB N E 30 O8D N15 C14 DOUB Y N 31 O8D O18 C14 SING Y N 32 O8D C06 C07 SING N N 33 O8D C08 C07 SING N N 34 O8D C14 C13 SING N N 35 O8D C07 C09 DOUB N E 36 O8D O19 C12 DOUB N N 37 O8D C13 C12 SING N N 38 O8D C12 C11 SING N N 39 O8D C09 C10 SING N N 40 O8D C10 C11 SING N N 41 O8D C10 O20 SING N N 42 O8D C10 H1 SING N N 43 O8D C13 H2 SING N N 44 O8D C13 H3 SING N N 45 O8D C17 H4 SING N N 46 O8D C21 H5 SING N N 47 O8D C22 H6 SING N N 48 O8D C24 H7 SING N N 49 O8D C24 H8 SING N N 50 O8D C26 H9 SING N N 51 O8D C26 H10 SING N N 52 O8D C28 H11 SING N N 53 O8D N03 H12 SING N N 54 O8D C04 H13 SING N N 55 O8D C04 H14 SING N N 56 O8D C05 H15 SING N N 57 O8D C06 H16 SING N N 58 O8D C08 H17 SING N N 59 O8D C08 H18 SING N N 60 O8D C08 H19 SING N N 61 O8D C09 H20 SING N N 62 O8D C11 H21 SING N N 63 O8D C11 H22 SING N N 64 O8D O20 H23 SING N N 65 O8D C23 H24 SING N N 66 O8D C25 H25 SING N N 67 O8D C27 H26 SING N N 68 O8D C29 H27 SING N N 69 O8D C29 H28 SING N N 70 O8D C29 H29 SING N N 71 O8D C30 H30 SING N N 72 O8D C30 H31 SING N N 73 O8D C30 H32 SING N N 74 O8D C33 H33 SING N N 75 O8D C37 H34 SING N N 76 O8D C37 H35 SING N N 77 O8D C38 H36 SING N N 78 O8D C38 H37 SING N N 79 O8D C39 H38 SING N N 80 O8D C39 H39 SING N N 81 # # 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 O8D SMILES ACDLabs 12.01 "C2(CC(Cc1nc(co1)C(N3C(C(OC(C(C)C)C(C=CC(=O)NCC=CC(=C2)C)C/C=C)=O)CCC3)=O)=O)O" O8D InChI InChI 1.03 "InChI=1S/C30H39N3O7/c1-5-8-21-11-12-26(36)31-13-6-9-20(4)15-22(34)16-23(35)17-27-32-24(18-39-27)29(37)33-14-7-10-25(33)30(38)40-28(21)19(2)3/h5-6,9,11-12,15,18-19,21-22,25,28,34H,1,7-8,10,13-14,16-17H2,2-4H3,(H,31,36)/b9-6+,12-11+,20-15+/t21-,22-,25-,28-/m1/s1" O8D InChIKey InChI 1.03 KIBQNEPECLKTQL-NJRJPMQWSA-N O8D SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1CC=C)n3" O8D SMILES CACTVS 3.385 "CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1CC=C)n3" O8D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C/1=C\[C@H](CC(=O)Cc2nc(co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]([C@@H](/C=C/C(=O)NC\C=C1)CC=C)C(C)C)O" O8D SMILES "OpenEye OEToolkits" 2.0.7 "CC1=CC(CC(=O)Cc2nc(co2)C(=O)N3CCCC3C(=O)OC(C(C=CC(=O)NCC=C1)CC=C)C(C)C)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 O8D "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone" O8D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(7~{R},10~{R},11~{R},12~{E},17~{E},19~{E},21~{S})-19-methyl-21-oxidanyl-10-propan-2-yl-11-prop-2-enyl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O8D "Create component" 2019-06-18 RCSB O8D "Initial release" 2020-06-17 RCSB ##