data_O7Y # _chem_comp.id O7Y _chem_comp.name "(2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H43 N5 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-17 _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 713.776 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O7Y _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 6PC8 _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 O7Y C13 C1 C 0 1 N N N 254.027 260.689 248.527 0.547 -4.932 1.542 C13 O7Y 1 O7Y C15 C2 C 0 1 N N N 253.073 259.712 248.039 1.214 -4.339 2.716 C15 O7Y 2 O7Y C17 C3 C 0 1 N N N 251.295 258.863 246.475 1.390 -2.570 4.437 C17 O7Y 3 O7Y C20 C4 C 0 1 N N N 252.179 256.322 243.877 -0.240 0.814 4.154 C20 O7Y 4 O7Y C21 C5 C 0 1 N N N 252.906 257.010 242.977 -0.074 1.892 3.397 C21 O7Y 5 O7Y C22 C6 C 0 1 N N R 253.508 256.409 241.726 -1.161 2.929 3.272 C22 O7Y 6 O7Y C24 C7 C 0 1 N N S 254.942 255.890 242.000 -1.395 3.218 1.790 C24 O7Y 7 O7Y C26 C8 C 0 1 N N N 254.856 254.101 240.166 -1.375 0.746 1.430 C26 O7Y 8 O7Y O01 O1 O 0 1 N N N 255.455 261.560 251.400 -1.461 -6.331 0.069 O01 O7Y 9 O7Y C02 C9 C 0 1 N N S 255.952 261.131 250.163 -1.201 -4.952 -0.198 C02 O7Y 10 O7Y C03 C10 C 0 1 N N N 257.208 260.303 250.442 -2.523 -4.241 -0.493 C03 O7Y 11 O7Y C04 C11 C 0 1 N N N 258.523 260.987 250.126 -2.454 -3.551 -1.827 C04 O7Y 12 O7Y C05 C12 C 0 1 N N N 259.728 260.083 249.921 -3.642 -3.548 -2.763 C05 O7Y 13 O7Y C06 C13 C 0 1 Y N N 259.691 259.260 248.649 -4.273 -2.169 -2.765 C06 O7Y 14 O7Y N07 N1 N 0 1 Y N N 258.706 259.102 247.799 -4.497 -1.467 -1.700 N07 O7Y 15 O7Y C08 C14 C 0 1 Y N N 259.219 258.464 246.761 -5.012 -0.255 -2.082 C08 O7Y 16 O7Y C09 C15 C 0 1 Y N N 260.524 258.117 247.072 -5.180 -0.310 -3.423 C09 O7Y 17 O7Y O10 O2 O 0 1 Y N N 260.834 258.643 248.277 -4.730 -1.511 -3.842 O10 O7Y 18 O7Y O11 O3 O 0 1 N N N 258.625 262.206 250.008 -1.436 -2.992 -2.155 O11 O7Y 19 O7Y C12 C16 C 0 1 N N N 254.859 260.313 249.517 -0.504 -4.340 0.993 C12 O7Y 20 O7Y C14 C17 C 0 1 N N N 253.979 262.121 248.035 1.081 -6.222 0.970 C14 O7Y 21 O7Y C16 C18 C 0 1 N N N 252.346 259.845 246.917 0.754 -3.207 3.227 C16 O7Y 22 O7Y N18 N2 N 0 1 N N N 251.684 258.158 245.268 0.570 -1.393 4.808 N18 O7Y 23 O7Y C19 C19 C 0 1 N N N 251.759 256.829 245.154 0.775 -0.252 4.101 C19 O7Y 24 O7Y C23 C20 C 0 1 N N N 253.414 257.395 240.554 -0.730 4.213 3.984 C23 O7Y 25 O7Y C25 C21 C 0 1 N N R 255.688 255.202 240.839 -0.803 2.082 0.953 C25 O7Y 26 O7Y C27 C22 C 0 1 N N N 257.011 254.640 241.370 0.719 2.071 1.112 C27 O7Y 27 O7Y O28 O4 O 0 1 N N N 257.806 254.060 240.338 1.335 1.714 -0.153 O28 O7Y 28 O7Y C29 C23 C 0 1 N N N 258.801 253.156 240.557 2.680 1.659 -0.184 C29 O7Y 29 O7Y N30 N3 N 0 1 N N N 258.941 252.813 241.899 3.315 1.333 -1.327 N30 O7Y 30 O7Y C31 C24 C 0 1 Y N N 259.768 251.867 242.486 4.698 1.145 -1.328 C31 O7Y 31 O7Y C32 C25 C 0 1 Y N N 261.001 251.488 241.946 5.350 0.948 -2.527 C32 O7Y 32 O7Y C33 C26 C 0 1 Y N N 261.791 250.542 242.643 6.742 0.760 -2.511 C33 O7Y 33 O7Y C34 C27 C 0 1 Y N N 263.057 250.128 242.174 7.481 0.554 -3.685 C34 O7Y 34 O7Y C35 C28 C 0 1 Y N N 263.808 249.209 242.902 8.830 0.378 -3.607 C35 O7Y 35 O7Y C36 C29 C 0 1 Y N N 263.325 248.683 244.094 9.487 0.401 -2.378 C36 O7Y 36 O7Y C37 C30 C 0 1 Y N N 262.079 249.065 244.584 8.802 0.599 -1.218 C37 O7Y 37 O7Y C38 C31 C 0 1 Y N N 261.296 249.999 243.865 7.411 0.784 -1.258 C38 O7Y 38 O7Y C39 C32 C 0 1 Y N N 260.030 250.449 244.298 6.655 0.993 -0.093 C39 O7Y 39 O7Y N40 N4 N 0 1 Y N N 259.282 251.363 243.642 5.357 1.167 -0.172 N40 O7Y 40 O7Y O41 O5 O 0 1 N N N 259.456 252.704 239.621 3.321 1.902 0.819 O41 O7Y 41 O7Y O42 O6 O 0 1 N N N 255.739 256.982 242.435 -2.820 3.328 1.513 O42 O7Y 42 O7Y C43 C33 C 0 1 N N N 256.103 257.126 243.717 -3.220 2.867 0.316 C43 O7Y 43 O7Y C44 C34 C 0 1 N N R 256.675 258.502 243.928 -4.629 3.041 -0.177 C44 O7Y 44 O7Y C45 C35 C 0 1 N N N 255.540 259.538 243.942 -4.809 4.471 -0.723 C45 O7Y 45 O7Y C46 C36 C 0 1 N N N 256.119 260.714 244.669 -4.657 4.332 -2.249 C46 O7Y 46 O7Y C47 C37 C 0 1 N N N 256.928 260.039 245.755 -4.684 2.828 -2.549 C47 O7Y 47 O7Y N48 N5 N 0 1 N N N 257.437 258.803 245.156 -4.872 2.114 -1.281 N48 O7Y 48 O7Y C49 C38 C 0 1 N N N 258.546 258.108 245.531 -5.228 0.834 -1.137 C49 O7Y 49 O7Y O50 O7 O 0 1 N N N 259.015 257.205 244.835 -5.797 0.545 -0.102 O50 O7Y 50 O7Y O51 O8 O 0 1 N N N 255.928 256.302 244.613 -2.421 2.295 -0.387 O51 O7Y 51 O7Y O52 O9 O 0 1 N N N 251.507 256.071 246.084 1.783 -0.112 3.434 O52 O7Y 52 O7Y H1 H1 H 0 1 N N N 252.937 258.812 248.620 2.073 -4.823 3.155 H1 O7Y 53 O7Y H2 H2 H 0 1 N N N 250.359 259.407 246.282 1.410 -3.282 5.263 H2 O7Y 54 O7Y H3 H3 H 0 1 N N N 251.134 258.129 247.279 2.405 -2.254 4.198 H3 O7Y 55 O7Y H4 H4 H 0 1 N N N 251.890 255.314 243.620 -1.109 0.698 4.779 H4 O7Y 56 O7Y H5 H5 H 0 1 N N N 253.071 258.062 243.160 0.830 1.994 2.816 H5 O7Y 57 O7Y H6 H6 H 0 1 N N N 252.898 255.533 241.459 -2.080 2.551 3.720 H6 O7Y 58 O7Y H7 H7 H 0 1 N N N 254.870 255.158 242.818 -0.902 4.153 1.523 H7 O7Y 59 O7Y H8 H8 H 0 1 N N N 253.913 254.529 239.794 -1.361 0.712 2.519 H8 O7Y 60 O7Y H9 H9 H 0 1 N N N 255.423 253.676 239.325 -2.401 0.644 1.077 H9 O7Y 61 O7Y H10 H10 H 0 1 N N N 254.636 253.309 240.897 -0.771 -0.070 1.033 H10 O7Y 62 O7Y H11 H11 H 0 1 N N N 256.114 262.081 251.843 -1.948 -6.783 -0.633 H11 O7Y 63 O7Y H12 H12 H 0 1 N N N 256.210 261.983 249.517 -0.552 -4.874 -1.070 H12 O7Y 64 O7Y H13 H13 H 0 1 N N N 257.150 259.385 249.839 -3.332 -4.972 -0.506 H13 O7Y 65 O7Y H14 H14 H 0 1 N N N 257.211 260.040 251.510 -2.717 -3.501 0.284 H14 O7Y 66 O7Y H15 H15 H 0 1 N N N 259.788 259.392 250.775 -3.312 -3.799 -3.771 H15 O7Y 67 O7Y H16 H16 H 0 1 N N N 260.629 260.713 249.896 -4.374 -4.283 -2.426 H16 O7Y 68 O7Y H17 H17 H 0 1 N N N 261.183 257.525 246.454 -5.599 0.467 -4.046 H17 O7Y 69 O7Y H18 H18 H 0 1 N N N 254.729 259.309 249.893 -0.846 -3.396 1.394 H18 O7Y 70 O7Y H19 H19 H 0 1 N N N 254.778 262.702 248.518 0.839 -6.276 -0.092 H19 O7Y 71 O7Y H20 H20 H 0 1 N N N 254.121 262.139 246.944 2.163 -6.256 1.098 H20 O7Y 72 O7Y H21 H21 H 0 1 N N N 253.003 262.562 248.285 0.627 -7.066 1.489 H21 O7Y 73 O7Y H22 H22 H 0 1 N N N 252.527 260.709 246.295 -0.099 -2.728 2.770 H22 O7Y 74 O7Y H23 H23 H 0 1 N N N 251.912 258.706 244.464 -0.085 -1.436 5.523 H23 O7Y 75 O7Y H24 H24 H 0 1 N N N 252.369 257.714 240.426 -1.512 4.966 3.880 H24 O7Y 76 O7Y H25 H25 H 0 1 N N N 254.043 258.273 240.763 -0.564 4.004 5.041 H25 O7Y 77 O7Y H26 H26 H 0 1 N N N 253.763 256.904 239.633 0.193 4.583 3.537 H26 O7Y 78 O7Y H27 H27 H 0 1 N N N 255.919 255.966 240.083 -1.057 2.233 -0.096 H27 O7Y 79 O7Y H28 H28 H 0 1 N N N 256.791 253.869 242.123 1.060 3.061 1.416 H28 O7Y 80 O7Y H29 H29 H 0 1 N N N 257.580 255.457 241.838 0.999 1.342 1.872 H29 O7Y 81 O7Y H30 H30 H 0 1 N N N 258.360 253.324 242.533 2.811 1.230 -2.149 H30 O7Y 82 O7Y H31 H31 H 0 1 N N N 261.345 251.910 241.013 4.802 0.937 -3.457 H31 O7Y 83 O7Y H32 H32 H 0 1 N N N 263.444 250.526 241.247 6.984 0.533 -4.644 H32 O7Y 84 O7Y H33 H33 H 0 1 N N N 264.777 248.902 242.536 9.399 0.219 -4.511 H33 O7Y 85 O7Y H34 H34 H 0 1 N N N 263.922 247.971 244.645 10.557 0.259 -2.345 H34 O7Y 86 O7Y H35 H35 H 0 1 N N N 261.711 248.650 245.510 9.325 0.613 -0.273 H35 O7Y 87 O7Y H36 H36 H 0 1 N N N 259.633 250.036 245.214 7.144 1.014 0.870 H36 O7Y 88 O7Y H37 H37 H 0 1 N N N 257.317 258.732 243.065 -5.339 2.864 0.638 H37 O7Y 89 O7Y H38 H38 H 0 1 N N N 255.254 259.816 242.917 -5.800 4.852 -0.474 H38 O7Y 90 O7Y H39 H39 H 0 1 N N N 254.661 259.145 244.474 -4.038 5.130 -0.324 H39 O7Y 91 O7Y H40 H40 H 0 1 N N N 256.759 261.317 244.009 -5.484 4.829 -2.755 H40 O7Y 92 O7Y H41 H41 H 0 1 N N N 255.329 261.350 245.095 -3.709 4.761 -2.572 H41 O7Y 93 O7Y H42 H42 H 0 1 N N N 257.761 260.684 246.071 -5.508 2.602 -3.226 H42 O7Y 94 O7Y H43 H43 H 0 1 N N N 256.292 259.811 246.623 -3.740 2.526 -3.004 H43 O7Y 95 # # 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 O7Y O41 C29 DOUB N N 1 O7Y C26 C25 SING N N 2 O7Y O28 C29 SING N N 3 O7Y O28 C27 SING N N 4 O7Y C23 C22 SING N N 5 O7Y C29 N30 SING N N 6 O7Y C25 C27 SING N N 7 O7Y C25 C24 SING N N 8 O7Y C22 C24 SING N N 9 O7Y C22 C21 SING N N 10 O7Y N30 C31 SING N N 11 O7Y C32 C31 DOUB Y N 12 O7Y C32 C33 SING Y N 13 O7Y C24 O42 SING N N 14 O7Y C34 C33 DOUB Y N 15 O7Y C34 C35 SING Y N 16 O7Y O42 C43 SING N N 17 O7Y C31 N40 SING Y N 18 O7Y C33 C38 SING Y N 19 O7Y C35 C36 DOUB Y N 20 O7Y C21 C20 DOUB N E 21 O7Y N40 C39 DOUB Y N 22 O7Y C43 C44 SING N N 23 O7Y C43 O51 DOUB N N 24 O7Y C38 C39 SING Y N 25 O7Y C38 C37 DOUB Y N 26 O7Y C20 C19 SING N N 27 O7Y C44 C45 SING N N 28 O7Y C44 N48 SING N N 29 O7Y C45 C46 SING N N 30 O7Y C36 C37 SING Y N 31 O7Y C46 C47 SING N N 32 O7Y O50 C49 DOUB N N 33 O7Y C19 N18 SING N N 34 O7Y C19 O52 DOUB N N 35 O7Y N48 C49 SING N N 36 O7Y N48 C47 SING N N 37 O7Y N18 C17 SING N N 38 O7Y C49 C08 SING N N 39 O7Y C17 C16 SING N N 40 O7Y C08 C09 DOUB Y N 41 O7Y C08 N07 SING Y N 42 O7Y C16 C15 DOUB N E 43 O7Y C09 O10 SING Y N 44 O7Y N07 C06 DOUB Y N 45 O7Y C14 C13 SING N N 46 O7Y C15 C13 SING N N 47 O7Y O10 C06 SING Y N 48 O7Y C13 C12 DOUB N E 49 O7Y C06 C05 SING N N 50 O7Y C12 C02 SING N N 51 O7Y C05 C04 SING N N 52 O7Y O11 C04 DOUB N N 53 O7Y C04 C03 SING N N 54 O7Y C02 C03 SING N N 55 O7Y C02 O01 SING N N 56 O7Y C15 H1 SING N N 57 O7Y C17 H2 SING N N 58 O7Y C17 H3 SING N N 59 O7Y C20 H4 SING N N 60 O7Y C21 H5 SING N N 61 O7Y C22 H6 SING N N 62 O7Y C24 H7 SING N N 63 O7Y C26 H8 SING N N 64 O7Y C26 H9 SING N N 65 O7Y C26 H10 SING N N 66 O7Y O01 H11 SING N N 67 O7Y C02 H12 SING N N 68 O7Y C03 H13 SING N N 69 O7Y C03 H14 SING N N 70 O7Y C05 H15 SING N N 71 O7Y C05 H16 SING N N 72 O7Y C09 H17 SING N N 73 O7Y C12 H18 SING N N 74 O7Y C14 H19 SING N N 75 O7Y C14 H20 SING N N 76 O7Y C14 H21 SING N N 77 O7Y C16 H22 SING N N 78 O7Y N18 H23 SING N N 79 O7Y C23 H24 SING N N 80 O7Y C23 H25 SING N N 81 O7Y C23 H26 SING N N 82 O7Y C25 H27 SING N N 83 O7Y C27 H28 SING N N 84 O7Y C27 H29 SING N N 85 O7Y N30 H30 SING N N 86 O7Y C32 H31 SING N N 87 O7Y C34 H32 SING N N 88 O7Y C35 H33 SING N N 89 O7Y C36 H34 SING N N 90 O7Y C37 H35 SING N N 91 O7Y C39 H36 SING N N 92 O7Y C44 H37 SING N N 93 O7Y C45 H38 SING N N 94 O7Y C45 H39 SING N N 95 O7Y C46 H40 SING N N 96 O7Y C46 H41 SING N N 97 O7Y C47 H42 SING N N 98 O7Y C47 H43 SING N N 99 # # 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 O7Y SMILES ACDLabs 12.01 "C2(=CC(O)CC(Cc1nc(co1)C(N5C(C(OC(C(C=CC(NCC=C2)=O)C)C(C)COC(Nc3ncc4c(c3)cccc4)=O)=O)CCC5)=O)=O)C" O7Y InChI InChI 1.03 "InChI=1S/C38H43N5O9/c1-23-8-6-14-39-33(46)13-12-24(2)35(25(3)21-51-38(49)42-32-17-26-9-4-5-10-27(26)20-40-32)52-37(48)31-11-7-15-43(31)36(47)30-22-50-34(41-30)19-29(45)18-28(44)16-23/h4-6,8-10,12-13,16-17,20,22,24-25,28,31,35,44H,7,11,14-15,18-19,21H2,1-3H3,(H,39,46)(H,40,42,49)/b8-6+,13-12+,23-16+/t24-,25-,28-,31-,35+/m1/s1" O7Y InChIKey InChI 1.03 TZVIVTYQVAVLJC-GLOMSVDJSA-N O7Y SMILES_CANONICAL CACTVS 3.385 "C[C@H](COC(=O)Nc1cc2ccccc2cn1)[C@H]3OC(=O)[C@H]4CCCN4C(=O)c5coc(CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]3C)n5" O7Y SMILES CACTVS 3.385 "C[CH](COC(=O)Nc1cc2ccccc2cn1)[CH]3OC(=O)[CH]4CCCN4C(=O)c5coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]3C)n5" O7Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc2nc(co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1[C@H](C)COC(=O)Nc4cc5ccccc5cn4)O)/C" O7Y SMILES "OpenEye OEToolkits" 2.0.7 "CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C(=O)N3CCCC3C(=O)OC1C(C)COC(=O)Nc4cc5ccccc5cn4)O)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 O7Y "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate" O7Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R})-2-[(7~{R},10~{S},11~{R},12~{E},17~{E},19~{E},21~{S})-11,19-dimethyl-21-oxidanyl-2,8,14,23-tetrakis(oxidanylidene)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),12,17,19,25(28)-pentaen-10-yl]propyl] ~{N}-isoquinolin-3-ylcarbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O7Y "Create component" 2019-06-17 RCSB O7Y "Initial release" 2020-06-17 RCSB ##