data_O7V # _chem_comp.id O7V _chem_comp.name "(2R)-2-[(3S,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-4,12-dimethyl-1,7,22-trioxo-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 H44 F N5 O8" _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 717.783 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O7V _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 6PC7 _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 O7V C13 C1 C 0 1 N N N 253.831 260.751 249.042 0.015 -5.092 1.449 C13 O7V 1 O7V C15 C2 C 0 1 N N N 252.857 259.860 248.426 0.694 -4.587 2.650 C15 O7V 2 O7V C17 C3 C 0 1 N N N 251.403 259.036 246.528 0.986 -2.897 4.430 C17 O7V 3 O7V C20 C4 C 0 1 N N N 252.175 256.322 244.052 -0.293 0.636 4.187 C20 O7V 4 O7V C21 C5 C 0 1 N N N 252.804 256.970 243.053 -0.003 1.723 3.480 C21 O7V 5 O7V C22 C6 C 0 1 N N R 253.393 256.315 241.820 -0.988 2.860 3.376 C22 O7V 6 O7V C24 C7 C 0 1 N N S 254.860 255.856 242.057 -1.143 3.249 1.906 C24 O7V 7 O7V C26 C8 C 0 1 N N N 254.885 253.789 240.575 -1.256 0.799 1.429 C26 O7V 8 O7V O01 O1 O 0 1 N N N 254.634 261.334 252.450 -2.167 -6.235 -0.076 O01 O7V 9 O7V C02 C9 C 0 1 N N S 255.191 261.262 251.171 -1.686 -4.913 -0.327 C02 O7V 10 O7V C06 C10 C 0 1 Y N N 258.917 259.037 248.768 -4.367 -1.757 -2.810 C06 O7V 11 O7V N07 N1 N 0 1 Y N N 258.095 258.811 247.786 -4.556 -1.077 -1.721 N07 O7V 12 O7V C08 C11 C 0 1 Y N N 258.852 258.488 246.759 -4.952 0.187 -2.074 C08 O7V 13 O7V C09 C12 C 0 1 Y N N 260.157 258.343 247.200 -5.052 0.205 -3.426 C09 O7V 14 O7V O10 O2 O 0 1 Y N N 260.202 258.725 248.496 -4.693 -1.011 -3.866 O10 O7V 15 O7V C12 C13 C 0 1 N N N 254.203 260.497 250.313 -0.977 -4.397 0.901 C12 O7V 16 O7V C14 C14 C 0 1 N N N 254.432 261.893 248.249 0.442 -6.406 0.841 C14 O7V 17 O7V C16 C15 C 0 1 N N N 252.467 259.912 247.139 0.312 -3.437 3.191 C16 O7V 18 O7V N18 N2 N 0 1 N N N 251.909 258.224 245.434 0.275 -1.659 4.818 N18 O7V 19 O7V C19 C16 C 0 1 N N N 251.652 256.926 245.249 0.605 -0.527 4.138 C19 O7V 20 O7V C23 C17 C 0 1 N N N 253.221 257.254 240.619 -0.472 4.060 4.172 C23 O7V 21 O7V C25 C18 C 0 1 N N R 255.590 255.113 240.905 -0.601 2.121 1.024 C25 O7V 22 O7V C27 C19 C 0 1 N N N 257.075 254.880 241.269 0.914 2.016 1.204 C27 O7V 23 O7V O28 O3 O 0 1 N N N 257.801 254.130 240.286 1.533 1.709 -0.073 O28 O7V 24 O7V C29 C20 C 0 1 N N N 258.819 253.251 240.566 2.874 1.583 -0.088 C29 O7V 25 O7V N30 N3 N 0 1 N N N 259.018 253.074 241.935 3.511 1.298 -1.241 N30 O7V 26 O7V C31 C21 C 0 1 Y N N 259.804 252.145 242.598 4.885 1.054 -1.237 C31 O7V 27 O7V C32 C22 C 0 1 Y N N 260.981 251.616 242.058 5.541 0.878 -2.437 C32 O7V 28 O7V C33 C23 C 0 1 Y N N 261.696 250.644 242.795 6.924 0.633 -2.417 C33 O7V 29 O7V C34 C24 C 0 1 Y N N 262.887 250.058 242.306 7.666 0.444 -3.592 C34 O7V 30 O7V C35 C25 C 0 1 Y N N 263.553 249.098 243.063 9.006 0.211 -3.509 C35 O7V 31 O7V C36 C26 C 0 1 Y N N 263.050 248.698 244.299 9.650 0.156 -2.274 C36 O7V 32 O7V C37 C27 C 0 1 Y N N 261.886 249.260 244.814 8.961 0.335 -1.113 C37 O7V 33 O7V C38 C28 C 0 1 Y N N 261.190 250.236 244.066 7.579 0.578 -1.158 C38 O7V 34 O7V C39 C29 C 0 1 Y N N 259.993 250.840 244.504 6.821 0.770 0.008 C39 O7V 35 O7V N40 N4 N 0 1 Y N N 259.313 251.778 243.805 5.532 1.000 -0.076 N40 O7V 36 O7V O41 O4 O 0 1 N N N 259.438 252.683 239.660 3.509 1.724 0.938 O41 O7V 37 O7V O42 O5 O 0 1 N N N 255.627 256.996 242.408 -2.539 3.479 1.587 O42 O7V 38 O7V C43 C30 C 0 1 N N N 255.920 257.267 243.684 -2.973 3.082 0.389 C43 O7V 39 O7V C44 C31 C 0 1 N N R 256.537 258.638 243.793 -4.346 3.409 -0.134 C44 O7V 40 O7V C45 C32 C 0 1 N N N 255.446 259.730 243.754 -4.359 4.851 -0.666 C45 O7V 41 O7V C46 C33 C 0 1 N N N 256.043 260.890 244.500 -4.192 4.708 -2.190 C46 O7V 42 O7V C47 C34 C 0 1 N N N 256.769 260.177 245.618 -4.367 3.219 -2.510 C47 O7V 43 O7V N48 N5 N 0 1 N N N 257.285 258.945 245.019 -4.663 2.520 -1.256 N48 O7V 44 O7V C49 C35 C 0 1 N N N 258.355 258.218 245.442 -5.138 1.281 -1.129 C49 O7V 45 O7V O50 O6 O 0 1 N N N 258.885 257.346 244.751 -5.788 1.041 -0.130 O50 O7V 46 O7V O51 O7 O 0 1 N N N 255.671 256.542 244.647 -2.230 2.431 -0.307 O51 O7V 47 O7V O52 O8 O 0 1 N N N 250.999 256.267 246.050 1.635 -0.478 3.493 O52 O7V 48 O7V C53 C36 C 0 1 N N N 256.532 260.561 251.345 -2.862 -4.003 -0.677 C53 O7V 49 O7V C54 C37 C 0 1 N N R 257.392 260.570 250.077 -2.602 -3.270 -1.988 C54 O7V 50 O7V C55 C38 C 0 1 N N N 258.547 259.559 250.124 -3.879 -3.188 -2.829 C55 O7V 51 O7V F19 F1 F 0 1 N N N 257.864 261.787 249.832 -1.619 -3.955 -2.711 F19 O7V 52 O7V H1 H1 H 0 1 N N N 252.413 259.099 249.051 1.503 -5.150 3.092 H1 O7V 53 O7V H2 H2 H 0 1 N N N 250.595 259.677 246.146 0.923 -3.628 5.235 H2 O7V 54 O7V H3 H3 H 0 1 N N N 251.005 258.369 247.307 2.031 -2.672 4.214 H3 O7V 55 O7V H4 H4 H 0 1 N N N 252.052 255.254 243.945 -1.183 0.600 4.798 H4 O7V 56 O7V H5 H5 H 0 1 N N N 252.896 258.043 243.137 0.930 1.762 2.938 H5 O7V 57 O7V H6 H6 H 0 1 N N N 252.803 255.410 241.613 -1.953 2.544 3.773 H6 O7V 58 O7V H7 H7 H 0 1 N N N 254.843 255.170 242.917 -0.574 4.159 1.712 H7 O7V 59 O7V H8 H8 H 0 1 N N N 253.833 253.986 240.321 -1.151 0.656 2.504 H8 O7V 60 O7V H9 H9 H 0 1 N N N 255.385 253.311 239.720 -2.313 0.822 1.167 H9 O7V 61 O7V H10 H10 H 0 1 N N N 254.932 253.121 241.448 -0.769 -0.023 0.904 H10 O7V 62 O7V H11 H11 H 0 1 N N N 255.222 261.808 253.026 -2.690 -6.607 -0.799 H11 O7V 63 O7V H12 H12 H 0 1 N N N 255.352 262.264 250.746 -0.987 -4.938 -1.164 H12 O7V 64 O7V H13 H13 H 0 1 N N N 260.991 257.988 246.613 -5.363 1.041 -4.035 H13 O7V 65 O7V H14 H14 H 0 1 N N N 253.738 259.640 250.778 -1.273 -3.453 1.334 H14 O7V 66 O7V H15 H15 H 0 1 N N N 255.140 262.447 248.882 1.137 -6.219 0.022 H15 O7V 67 O7V H16 H16 H 0 1 N N N 254.961 261.492 247.372 0.932 -7.015 1.601 H16 O7V 68 O7V H17 H17 H 0 1 N N N 253.631 262.570 247.916 -0.433 -6.933 0.462 H17 O7V 69 O7V H18 H18 H 0 1 N N N 252.951 260.633 246.498 -0.491 -2.873 2.739 H18 O7V 70 O7V H19 H19 H 0 1 N N N 252.499 258.674 244.764 -0.393 -1.655 5.521 H19 O7V 71 O7V H20 H20 H 0 1 N N N 252.161 257.532 240.519 -1.181 4.884 4.087 H20 O7V 72 O7V H21 H21 H 0 1 N N N 253.825 258.161 240.773 -0.363 3.781 5.220 H21 O7V 73 O7V H22 H22 H 0 1 N N N 253.554 256.743 239.704 0.495 4.371 3.776 H22 O7V 74 O7V H23 H23 H 0 1 N N N 255.554 255.753 240.011 -0.829 2.335 -0.020 H23 O7V 75 O7V H24 H24 H 0 1 N N N 257.117 254.333 242.223 1.303 2.964 1.578 H24 O7V 76 O7V H25 H25 H 0 1 N N N 257.561 255.860 241.386 1.142 1.224 1.918 H25 O7V 77 O7V H26 H26 H 0 1 N N N 258.521 253.711 242.524 3.014 1.264 -2.074 H26 O7V 78 O7V H27 H27 H 0 1 N N N 261.338 251.945 241.093 5.003 0.928 -3.373 H27 O7V 79 O7V H28 H28 H 0 1 N N N 263.280 250.355 241.345 7.180 0.484 -4.555 H28 O7V 80 O7V H29 H29 H 0 1 N N N 264.467 248.660 242.689 9.577 0.065 -4.414 H29 O7V 81 O7V H30 H30 H 0 1 N N N 263.571 247.941 244.866 10.713 -0.032 -2.238 H30 O7V 82 O7V H31 H31 H 0 1 N N N 261.516 248.952 245.781 9.475 0.289 -0.164 H31 O7V 83 O7V H32 H32 H 0 1 N N N 259.593 250.534 245.459 7.300 0.732 0.975 H32 O7V 84 O7V H33 H33 H 0 1 N N N 257.198 258.790 242.927 -5.082 3.269 0.655 H33 O7V 85 O7V H34 H34 H 0 1 N N N 255.217 260.013 242.716 -5.307 5.334 -0.432 H34 O7V 86 O7V H35 H35 H 0 1 N N N 254.529 259.380 244.250 -3.529 5.418 -0.245 H35 O7V 87 O7V H36 H36 H 0 1 N N N 256.738 261.461 243.867 -4.953 5.293 -2.706 H36 O7V 88 O7V H37 H37 H 0 1 N N N 255.265 261.563 244.889 -3.198 5.041 -2.490 H37 O7V 89 O7V H38 H38 H 0 1 N N N 257.595 260.796 245.998 -5.192 3.086 -3.210 H38 O7V 90 O7V H39 H39 H 0 1 N N N 256.077 259.945 246.441 -3.448 2.824 -2.944 H39 O7V 91 O7V H40 H40 H 0 1 N N N 256.345 259.516 251.632 -3.766 -4.605 -0.774 H40 O7V 92 O7V H41 H41 H 0 1 N N N 257.089 261.067 252.147 -3.001 -3.273 0.121 H41 O7V 93 O7V H42 H42 H 0 1 N N N 256.737 260.261 249.249 -2.250 -2.262 -1.772 H42 O7V 94 O7V H43 H43 H 0 1 N N N 258.247 258.711 250.757 -4.641 -3.842 -2.405 H43 O7V 95 O7V H44 H44 H 0 1 N N N 259.427 260.051 250.564 -3.664 -3.490 -3.854 H44 O7V 96 # # 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 O7V O41 C29 DOUB N N 1 O7V O28 C29 SING N N 2 O7V O28 C27 SING N N 3 O7V C29 N30 SING N N 4 O7V C26 C25 SING N N 5 O7V C23 C22 SING N N 6 O7V C25 C27 SING N N 7 O7V C25 C24 SING N N 8 O7V C22 C24 SING N N 9 O7V C22 C21 SING N N 10 O7V N30 C31 SING N N 11 O7V C24 O42 SING N N 12 O7V C32 C31 DOUB Y N 13 O7V C32 C33 SING Y N 14 O7V C34 C33 DOUB Y N 15 O7V C34 C35 SING Y N 16 O7V O42 C43 SING N N 17 O7V C31 N40 SING Y N 18 O7V C33 C38 SING Y N 19 O7V C21 C20 DOUB N E 20 O7V C35 C36 DOUB Y N 21 O7V C43 C44 SING N N 22 O7V C43 O51 DOUB N N 23 O7V C45 C44 SING N N 24 O7V C45 C46 SING N N 25 O7V C44 N48 SING N N 26 O7V N40 C39 DOUB Y N 27 O7V C20 C19 SING N N 28 O7V C38 C39 SING Y N 29 O7V C38 C37 DOUB Y N 30 O7V C36 C37 SING Y N 31 O7V C46 C47 SING N N 32 O7V O50 C49 DOUB N N 33 O7V N48 C49 SING N N 34 O7V N48 C47 SING N N 35 O7V C19 N18 SING N N 36 O7V C19 O52 DOUB N N 37 O7V N18 C17 SING N N 38 O7V C49 C08 SING N N 39 O7V C17 C16 SING N N 40 O7V C08 C09 DOUB Y N 41 O7V C08 N07 SING Y N 42 O7V C16 C15 DOUB N E 43 O7V C09 O10 SING Y N 44 O7V N07 C06 DOUB Y N 45 O7V C14 C13 SING N N 46 O7V C15 C13 SING N N 47 O7V O10 C06 SING Y N 48 O7V C06 C55 SING N N 49 O7V C13 C12 DOUB N E 50 O7V F19 C54 SING N N 51 O7V C54 C55 SING N N 52 O7V C54 C53 SING N N 53 O7V C12 C02 SING N N 54 O7V C02 C53 SING N N 55 O7V C02 O01 SING N N 56 O7V C15 H1 SING N N 57 O7V C17 H2 SING N N 58 O7V C17 H3 SING N N 59 O7V C20 H4 SING N N 60 O7V C21 H5 SING N N 61 O7V C22 H6 SING N N 62 O7V C24 H7 SING N N 63 O7V C26 H8 SING N N 64 O7V C26 H9 SING N N 65 O7V C26 H10 SING N N 66 O7V O01 H11 SING N N 67 O7V C02 H12 SING N N 68 O7V C09 H13 SING N N 69 O7V C12 H14 SING N N 70 O7V C14 H15 SING N N 71 O7V C14 H16 SING N N 72 O7V C14 H17 SING N N 73 O7V C16 H18 SING N N 74 O7V N18 H19 SING N N 75 O7V C23 H20 SING N N 76 O7V C23 H21 SING N N 77 O7V C23 H22 SING N N 78 O7V C25 H23 SING N N 79 O7V C27 H24 SING N N 80 O7V C27 H25 SING N N 81 O7V N30 H26 SING N N 82 O7V C32 H27 SING N N 83 O7V C34 H28 SING N N 84 O7V C35 H29 SING N N 85 O7V C36 H30 SING N N 86 O7V C37 H31 SING N N 87 O7V C39 H32 SING N N 88 O7V C44 H33 SING N N 89 O7V C45 H34 SING N N 90 O7V C45 H35 SING N N 91 O7V C46 H36 SING N N 92 O7V C46 H37 SING N N 93 O7V C47 H38 SING N N 94 O7V C47 H39 SING N N 95 O7V C53 H40 SING N N 96 O7V C53 H41 SING N N 97 O7V C54 H42 SING N N 98 O7V C55 H43 SING N N 99 O7V C55 H44 SING N N 100 # # 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 O7V 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)F)C" O7V InChI InChI 1.03 "InChI=1S/C38H44FN5O8/c1-23-8-6-14-40-33(46)13-12-24(2)35(25(3)21-51-38(49)43-32-17-26-9-4-5-10-27(26)20-41-32)52-37(48)31-11-7-15-44(31)36(47)30-22-50-34(42-30)19-28(39)18-29(45)16-23/h4-6,8-10,12-13,16-17,20,22,24-25,28-29,31,35,45H,7,11,14-15,18-19,21H2,1-3H3,(H,40,46)(H,41,43,49)/b8-6+,13-12+,23-16+/t24-,25-,28-,29-,31-,35+/m1/s1" O7V InChIKey InChI 1.03 BDEXJNNFQAFGAE-IPFDKBLQSA-N O7V SMILES_CANONICAL CACTVS 3.385 "C[C@H](COC(=O)Nc1cc2ccccc2cn1)[C@H]3OC(=O)[C@H]4CCCN4C(=O)c5coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]3C)n5" O7V SMILES CACTVS 3.385 "C[CH](COC(=O)Nc1cc2ccccc2cn1)[CH]3OC(=O)[CH]4CCCN4C(=O)c5coc(C[CH](F)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]3C)n5" O7V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](C[C@H](Cc2nc(co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1[C@H](C)COC(=O)Nc4cc5ccccc5cn4)F)O)/C" O7V SMILES "OpenEye OEToolkits" 2.0.7 "CC1C=CC(=O)NCC=CC(=CC(CC(Cc2nc(co2)C(=O)N3CCCC3C(=O)OC1C(C)COC(=O)Nc4cc5ccccc5cn4)F)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 O7V "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-[(3S,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-4,12-dimethyl-1,7,22-trioxo-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" O7V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R})-2-[(7~{R},10~{S},11~{R},12~{E},17~{E},19~{E},21~{S},23~{R})-23-fluoranyl-11,19-dimethyl-21-oxidanyl-2,8,14-tris(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 O7V "Create component" 2019-06-17 RCSB O7V "Initial release" 2020-06-17 RCSB ##