data_O8V # _chem_comp.id O8V _chem_comp.name "(2S)-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 2019-06-18 _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 713.776 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O8V _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 6PCT _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 O8V C10 C1 C 0 1 N N S 255.621 260.835 250.703 5.510 0.874 -3.449 C10 O8V 1 O8V C13 C2 C 0 1 N N N 259.338 259.803 249.900 4.158 -2.781 -3.670 C13 O8V 2 O8V C17 C3 C 0 1 Y N N 260.122 258.078 246.899 2.206 -4.476 -1.116 C17 O8V 3 O8V C21 C4 C 0 1 N N N 252.249 257.145 243.566 2.147 3.295 2.815 C21 O8V 4 O8V C22 C5 C 0 1 N N N 252.724 255.986 243.081 1.062 2.528 2.807 C22 O8V 5 O8V C24 C6 C 0 1 N N N 253.119 256.908 240.715 0.117 2.241 5.086 C24 O8V 6 O8V C26 C7 C 0 1 N N S 255.623 254.913 240.629 -0.438 0.695 1.941 C26 O8V 7 O8V C28 C8 C 0 1 N N N 254.981 253.586 240.136 -1.804 0.075 1.640 C28 O8V 8 O8V C02 C9 C 0 1 N N N 251.750 257.269 244.905 2.444 4.161 1.668 C02 O8V 9 O8V C04 C10 C 0 1 N N N 251.155 259.001 246.579 3.937 5.549 0.391 C04 O8V 10 O8V C05 C11 C 0 1 N N N 252.190 259.924 247.168 4.804 4.508 -0.274 C05 O8V 11 O8V C06 C12 C 0 1 N N N 252.807 259.742 248.348 4.319 3.775 -1.271 C06 O8V 12 O8V C07 C13 C 0 1 N N N 253.859 260.584 248.896 5.159 2.739 -1.895 C07 O8V 13 O8V C08 C14 C 0 1 N N N 254.476 261.717 248.099 6.596 2.572 -1.472 C08 O8V 14 O8V C09 C15 C 0 1 N N N 254.385 260.235 250.085 4.649 1.946 -2.832 C09 O8V 15 O8V C11 C16 C 0 1 N N N 256.822 259.972 250.346 4.619 -0.234 -4.012 C11 O8V 16 O8V C12 C17 C 0 1 N N N 258.157 260.661 250.312 4.922 -1.531 -3.313 C12 O8V 17 O8V C14 C18 C 0 1 Y N N 259.290 259.148 248.530 3.359 -3.230 -2.472 C14 O8V 18 O8V C16 C19 C 0 1 Y N N 258.837 258.485 246.581 2.356 -3.244 -0.559 C16 O8V 19 O8V C23 C20 C 0 1 N N R 253.398 255.778 241.730 0.824 1.541 3.924 C23 O8V 20 O8V C25 C21 C 0 1 N N S 254.915 255.474 241.888 -0.056 0.407 3.395 C25 O8V 21 O8V C27 C22 C 0 1 N N N 257.140 254.771 240.876 0.614 0.091 1.008 C27 O8V 22 O8V C30 C23 C 0 1 N N N 256.595 252.017 239.294 -3.761 0.526 0.352 C30 O8V 23 O8V C32 C24 C 0 1 Y N N 258.832 251.475 238.318 -5.801 0.906 -0.806 C32 O8V 24 O8V C33 C25 C 0 1 Y N N 259.786 252.035 237.467 -6.493 1.615 -1.766 C33 O8V 25 O8V C34 C26 C 0 1 Y N N 261.109 251.517 237.469 -7.811 1.231 -2.063 C34 O8V 26 O8V C35 C27 C 0 1 Y N N 261.421 250.438 238.349 -8.367 0.131 -1.358 C35 O8V 27 O8V C36 C28 C 0 1 Y N N 262.740 249.929 238.395 -9.684 -0.270 -1.639 C36 O8V 28 O8V C37 C29 C 0 1 Y N N 263.724 250.477 237.577 -10.403 0.400 -2.580 C37 O8V 29 O8V C38 C30 C 0 1 Y N N 263.425 251.522 236.711 -9.856 1.480 -3.272 C38 O8V 30 O8V C39 C31 C 0 1 Y N N 262.134 252.043 236.643 -8.583 1.898 -3.026 C39 O8V 31 O8V C40 C32 C 0 1 Y N N 260.371 249.936 239.143 -7.580 -0.525 -0.399 C40 O8V 32 O8V C44 C33 C 0 1 N N N 255.799 256.950 243.604 0.071 -1.912 2.889 C44 O8V 33 O8V C45 C34 C 0 1 N N R 256.226 258.392 243.791 0.727 -3.268 2.921 C45 O8V 34 O8V C46 C35 C 0 1 N N N 254.992 259.305 243.889 -0.293 -4.327 3.352 C46 O8V 35 O8V C47 C36 C 0 1 N N N 255.495 260.543 244.573 -0.201 -5.457 2.318 C47 O8V 36 O8V C48 C37 C 0 1 N N N 256.436 259.966 245.608 0.857 -5.015 1.303 C48 O8V 37 O8V C50 C38 C 0 1 N N N 258.179 258.150 245.332 1.856 -2.790 0.748 C50 O8V 38 O8V N03 N1 N 0 1 N N N 251.588 258.538 245.273 3.522 4.994 1.705 N03 O8V 39 O8V N15 N2 N 0 1 Y N N 258.336 259.127 247.628 3.076 -2.493 -1.441 N15 O8V 40 O8V N31 N3 N 0 1 N N N 257.573 252.081 238.320 -4.490 1.275 -0.500 N31 O8V 41 O8V N41 N4 N 0 1 Y N N 259.110 250.425 239.136 -6.356 -0.117 -0.161 N41 O8V 42 O8V N49 N5 N 0 1 N N N 257.014 258.768 244.989 1.202 -3.621 1.583 N49 O8V 43 O8V O01 O1 O 0 1 N N N 251.533 256.318 245.647 1.728 4.136 0.685 O01 O8V 44 O8V O18 O2 O 0 1 Y N N 260.411 258.499 248.147 2.825 -4.448 -2.308 O18 O8V 45 O8V O19 O3 O 0 1 N N N 258.299 261.834 250.648 5.780 -1.572 -2.463 O19 O8V 46 O8V O20 O4 O 0 1 N N N 255.464 260.877 252.091 6.377 0.328 -2.454 O20 O8V 47 O8V O29 O5 O 0 1 N N N 255.705 252.991 239.058 -2.531 0.931 0.720 O29 O8V 48 O8V O42 O6 O 0 1 N N N 256.571 251.288 240.286 -4.214 -0.515 0.786 O42 O8V 49 O8V O43 O7 O 0 1 N N N 255.558 256.679 242.307 0.664 -0.853 3.463 O43 O8V 50 O8V O51 O8 O 0 1 N N N 258.702 257.305 244.599 2.038 -1.635 1.084 O51 O8V 51 O8V O52 O9 O 0 1 N N N 255.641 256.165 244.537 -0.998 -1.776 2.343 O52 O8V 52 O8V H101 H1 H 0 0 N N N 255.774 261.846 250.297 6.105 1.305 -4.254 H101 O8V 53 O8V H132 H2 H 0 0 N N N 259.437 259.000 250.645 3.484 -2.572 -4.500 H132 O8V 54 O8V H131 H3 H 0 0 N N N 260.234 260.441 249.928 4.858 -3.566 -3.957 H131 O8V 55 O8V H171 H4 H 0 0 N N N 260.783 257.517 246.255 1.686 -5.317 -0.682 H171 O8V 56 O8V H211 H5 H 0 0 N N N 252.243 258.014 242.925 2.810 3.280 3.672 H211 O8V 57 O8V H221 H6 H 0 0 N N N 252.618 255.115 243.711 0.363 2.578 1.987 H221 O8V 58 O8V H242 H7 H 0 0 N N N 252.035 257.079 240.645 -0.067 1.523 5.885 H242 O8V 59 O8V H243 H8 H 0 0 N N N 253.615 257.831 241.049 0.745 3.048 5.461 H243 O8V 60 O8V H241 H9 H 0 0 N N N 253.509 256.619 239.728 -0.832 2.650 4.739 H241 O8V 61 O8V H261 H10 H 0 0 N N N 255.492 255.653 239.826 -0.485 1.773 1.785 H261 O8V 62 O8V H281 H11 H 0 0 N N N 253.955 253.795 239.798 -1.665 -0.908 1.189 H281 O8V 63 O8V H282 H12 H 0 0 N N N 254.953 252.876 240.975 -2.369 -0.026 2.567 H282 O8V 64 O8V H042 H13 H 0 0 N N N 250.202 259.541 246.477 4.505 6.467 0.539 H042 O8V 65 O8V H041 H14 H 0 0 N N N 251.017 258.136 247.245 3.059 5.750 -0.223 H041 O8V 66 O8V H051 H15 H 0 0 N N N 252.457 260.801 246.597 5.816 4.353 0.064 H051 O8V 67 O8V H061 H16 H 0 0 N N N 252.494 258.896 248.942 3.315 3.943 -1.635 H061 O8V 68 O8V H081 H18 H 0 0 N N N 255.246 262.216 248.706 6.663 1.795 -0.711 H081 O8V 69 O8V H083 H19 H 0 0 N N N 254.934 261.314 247.184 7.198 2.289 -2.335 H083 O8V 70 O8V H082 H20 H 0 0 N N N 253.695 262.443 247.829 6.966 3.513 -1.064 H082 O8V 71 O8V H092 H21 H 0 0 N N N 253.879 259.461 250.642 3.628 2.074 -3.150 H092 O8V 72 O8V H112 H23 H 0 0 N N N 256.641 259.544 249.349 3.572 0.027 -3.854 H112 O8V 73 O8V H111 H24 H 0 0 N N N 256.883 259.161 251.087 4.808 -0.344 -5.080 H111 O8V 74 O8V H231 H25 H 0 0 N N N 252.952 254.869 241.301 1.777 1.136 4.266 H231 O8V 75 O8V H251 H26 H 0 0 N N N 255.016 254.721 242.684 -0.960 0.340 4.000 H251 O8V 76 O8V H272 H27 H 0 0 N N N 257.547 255.732 241.222 0.426 -0.977 0.892 H272 O8V 77 O8V H271 H28 H 0 0 N N N 257.316 254.001 241.642 0.558 0.577 0.034 H271 O8V 78 O8V H273 H29 H 0 0 N N N 257.638 254.478 239.940 1.606 0.241 1.433 H273 O8V 79 O8V H331 H30 H 0 0 N N N 259.521 252.853 236.814 -6.031 2.446 -2.279 H331 O8V 80 O8V H361 H31 H 0 0 N N N 262.983 249.117 239.064 -10.122 -1.105 -1.112 H361 O8V 81 O8V H371 H32 H 0 0 N N N 264.730 250.086 237.616 -11.415 0.090 -2.795 H371 O8V 82 O8V H381 H33 H 0 0 N N N 264.201 251.935 236.084 -10.451 1.994 -4.013 H381 O8V 83 O8V H391 H34 H 0 0 N N N 261.914 252.850 235.959 -8.172 2.736 -3.569 H391 O8V 84 O8V H401 H35 H 0 0 N N N 260.587 249.107 239.800 -7.985 -1.363 0.148 H401 O8V 85 O8V H451 H37 H 0 0 N N N 256.792 258.694 242.898 1.567 -3.255 3.616 H451 O8V 86 O8V H462 H38 H 0 0 N N N 254.604 259.544 242.888 -0.044 -4.705 4.344 H462 O8V 87 O8V H461 H39 H 0 0 N N N 254.200 258.826 244.484 -1.296 -3.902 3.355 H461 O8V 88 O8V H472 H40 H 0 0 N N N 256.028 261.200 243.870 0.107 -6.384 2.802 H472 O8V 89 O8V H471 H41 H 0 0 N N N 254.673 261.101 245.046 -1.163 -5.593 1.824 H471 O8V 90 O8V H482 H42 H 0 0 N N N 257.226 260.690 245.855 1.745 -5.640 1.399 H482 O8V 91 O8V H481 H43 H 0 0 N N N 255.885 259.699 246.522 0.456 -5.098 0.292 H481 O8V 92 O8V H031 H44 H 0 0 N N N 251.783 259.238 244.586 3.984 5.210 2.530 H031 O8V 93 O8V H311 H45 H 0 0 N N N 257.352 252.631 237.514 -4.104 2.069 -0.900 H311 O8V 94 O8V H201 H46 H 0 0 N N N 256.241 261.255 252.487 7.105 -0.198 -2.812 H201 O8V 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 O8V C39 C38 DOUB Y N 1 O8V C39 C34 SING Y N 2 O8V C38 C37 SING Y N 3 O8V C33 C34 DOUB Y N 4 O8V C33 C32 SING Y N 5 O8V C34 C35 SING Y N 6 O8V C37 C36 DOUB Y N 7 O8V C32 N31 SING N N 8 O8V C32 N41 DOUB Y N 9 O8V N31 C30 SING N N 10 O8V C35 C36 SING Y N 11 O8V C35 C40 DOUB Y N 12 O8V O29 C30 SING N N 13 O8V O29 C28 SING N N 14 O8V N41 C40 SING Y N 15 O8V C30 O42 DOUB N N 16 O8V C28 C26 SING N N 17 O8V C26 C27 SING N N 18 O8V C26 C25 SING N N 19 O8V C24 C23 SING N N 20 O8V C23 C25 SING N N 21 O8V C23 C22 SING N N 22 O8V C25 O43 SING N N 23 O8V O43 C44 SING N N 24 O8V C22 C21 DOUB N E 25 O8V C21 C02 SING N N 26 O8V C44 C45 SING N N 27 O8V C44 O52 DOUB N N 28 O8V C45 C46 SING N N 29 O8V C45 N49 SING N N 30 O8V C46 C47 SING N N 31 O8V C47 C48 SING N N 32 O8V O51 C50 DOUB N N 33 O8V C02 N03 SING N N 34 O8V C02 O01 DOUB N N 35 O8V N49 C50 SING N N 36 O8V N49 C48 SING N N 37 O8V N03 C04 SING N N 38 O8V C50 C16 SING N N 39 O8V C04 C05 SING N N 40 O8V C16 C17 DOUB Y N 41 O8V C16 N15 SING Y N 42 O8V C17 O18 SING Y N 43 O8V C05 C06 DOUB N E 44 O8V N15 C14 DOUB Y N 45 O8V C08 C07 SING N N 46 O8V O18 C14 SING Y N 47 O8V C06 C07 SING N N 48 O8V C14 C13 SING N N 49 O8V C07 C09 DOUB N E 50 O8V C13 C12 SING N N 51 O8V C09 C10 SING N N 52 O8V C12 C11 SING N N 53 O8V C12 O19 DOUB N N 54 O8V C11 C10 SING N N 55 O8V C10 O20 SING N N 56 O8V C10 H101 SING N N 57 O8V C13 H132 SING N N 58 O8V C13 H131 SING N N 59 O8V C17 H171 SING N N 60 O8V C21 H211 SING N N 61 O8V C22 H221 SING N N 62 O8V C24 H242 SING N N 63 O8V C24 H243 SING N N 64 O8V C24 H241 SING N N 65 O8V C26 H261 SING N N 66 O8V C28 H281 SING N N 67 O8V C28 H282 SING N N 68 O8V C04 H042 SING N N 69 O8V C04 H041 SING N N 70 O8V C05 H051 SING N N 71 O8V C06 H061 SING N N 72 O8V C08 H081 SING N N 73 O8V C08 H083 SING N N 74 O8V C08 H082 SING N N 75 O8V C09 H092 SING N N 76 O8V C11 H112 SING N N 77 O8V C11 H111 SING N N 78 O8V C23 H231 SING N N 79 O8V C25 H251 SING N N 80 O8V C27 H272 SING N N 81 O8V C27 H271 SING N N 82 O8V C27 H273 SING N N 83 O8V C33 H331 SING N N 84 O8V C36 H361 SING N N 85 O8V C37 H371 SING N N 86 O8V C38 H381 SING N N 87 O8V C39 H391 SING N N 88 O8V C40 H401 SING N N 89 O8V C45 H451 SING N N 90 O8V C46 H462 SING N N 91 O8V C46 H461 SING N N 92 O8V C47 H472 SING N N 93 O8V C47 H471 SING N N 94 O8V C48 H482 SING N N 95 O8V C48 H481 SING N N 96 O8V N03 H031 SING N N 97 O8V N31 H311 SING N N 98 O8V O20 H201 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 O8V SMILES ACDLabs 12.01 "C4(O)C=C(C=CCNC(C=CC(C)C(C(C)COC(=O)Nc1ncc2c(c1)cccc2)OC(C3CCCN3C(c5coc(CC(C4)=O)n5)=O)=O)=O)C" O8V 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" O8V InChIKey InChI 1.03 TZVIVTYQVAVLJC-VQXLESIQSA-N O8V 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" O8V 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" O8V 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" O8V 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 O8V "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-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" O8V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{S})-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 O8V "Create component" 2019-06-18 RCSB O8V "Initial release" 2020-06-17 RCSB ##