data_O7S # _chem_comp.id O7S _chem_comp.name "(3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H40 F N3 O6" _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 557.654 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O7S _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 6PC6 _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 O7S C10 C1 C 0 1 N N S 255.551 261.270 251.062 -3.981 3.368 0.171 C10 O7S 1 O7S C15 C2 C 0 1 Y N N 259.104 258.938 248.560 -4.363 -1.457 -0.045 C15 O7S 2 O7S C17 C3 C 0 1 Y N N 258.919 258.368 246.568 -2.775 -2.808 -0.620 C17 O7S 3 O7S C21 C4 C 0 1 N N N 252.346 257.243 243.595 3.476 1.943 -0.464 C21 O7S 4 O7S C22 C5 C 0 1 N N N 252.814 256.075 243.125 3.639 0.878 0.314 C22 O7S 5 O7S C24 C6 C 0 1 N N N 253.192 256.944 240.724 5.500 -0.691 -0.166 C24 O7S 6 O7S C26 C7 C 0 1 N N N 251.312 256.381 239.177 7.148 1.087 -0.461 C26 O7S 7 O7S C28 C8 C 0 1 N N N 255.761 254.997 240.730 2.179 -0.936 1.362 C28 O7S 8 O7S O01 O1 O 0 1 N N N 251.560 256.443 245.655 2.732 3.252 1.325 O01 O7S 9 O7S C02 C9 C 0 1 N N N 251.879 257.385 244.938 2.986 3.195 0.137 C02 O7S 10 O7S N03 N1 N 0 1 N N N 251.866 258.651 245.342 2.822 4.285 -0.656 N03 O7S 11 O7S C04 C10 C 0 1 N N N 251.476 259.102 246.660 1.957 5.368 -0.135 C04 O7S 12 O7S C05 C11 C 0 1 N N N 252.477 260.065 247.240 0.544 5.058 -0.572 C05 O7S 13 O7S C06 C12 C 0 1 N N N 253.129 259.882 248.400 -0.355 4.602 0.297 C06 O7S 14 O7S C07 C13 C 0 1 N N N 254.061 260.818 249.002 -1.714 4.282 -0.183 C07 O7S 15 O7S C08 C14 C 0 1 N N N 254.511 262.047 248.251 -2.079 4.583 -1.611 C08 O7S 16 O7S C09 C15 C 0 1 N N N 254.558 260.508 250.212 -2.596 3.727 0.636 C09 O7S 17 O7S C11 C16 C 0 1 N N N 256.886 260.554 251.190 -3.995 1.965 -0.443 C11 O7S 18 O7S C12 C17 C 0 1 N N R 257.689 260.545 249.898 -4.218 0.910 0.639 C12 O7S 19 O7S C14 C18 C 0 1 N N N 258.828 259.518 249.910 -5.161 -0.190 0.134 C14 O7S 20 O7S N16 N2 N 0 1 Y N N 258.230 258.738 247.624 -3.283 -1.542 -0.762 N16 O7S 21 O7S C18 C19 C 0 1 Y N N 260.229 258.144 246.958 -3.659 -3.508 0.129 C18 O7S 22 O7S O19 O2 O 0 1 Y N N 260.356 258.542 248.244 -4.635 -2.655 0.493 O19 O7S 23 O7S O20 O3 O 0 1 N N N 255.004 261.341 252.347 -4.411 4.315 -0.808 O20 O7S 24 O7S C23 C20 C 0 1 N N R 253.475 255.847 241.773 3.992 -0.460 -0.283 C23 O7S 25 O7S C25 C21 C 0 1 N N N 251.762 257.018 240.263 6.230 0.326 -1.005 C25 O7S 26 O7S C27 C22 C 0 1 N N R 254.992 255.556 241.951 3.247 -1.566 0.466 C27 O7S 27 O7S C29 C23 C 0 1 N N N 257.265 254.853 241.007 2.855 -0.211 2.528 C29 O7S 28 O7S C30 C24 C 0 1 N N N 255.218 253.653 240.248 1.356 0.065 0.549 C30 O7S 29 O7S O31 O4 O 0 1 N N N 255.628 256.760 242.334 2.610 -2.483 -0.463 O31 O7S 30 O7S C32 C25 C 0 1 N N N 255.904 257.029 243.606 1.514 -3.113 -0.014 C32 O7S 31 O7S C33 C26 C 0 1 N N R 256.438 258.432 243.729 0.807 -4.165 -0.820 C33 O7S 32 O7S N34 N3 N 0 1 N N N 257.212 258.755 244.933 -0.638 -4.096 -0.562 N34 O7S 33 O7S C35 C27 C 0 1 N N N 258.360 258.108 245.273 -1.467 -3.215 -1.130 C35 O7S 34 O7S O36 O5 O 0 1 N N N 258.922 257.310 244.523 -1.099 -2.704 -2.170 O36 O7S 35 O7S C37 C28 C 0 1 N N N 256.603 259.899 245.607 -0.997 -5.128 0.408 C37 O7S 36 O7S C38 C29 C 0 1 N N N 255.788 260.596 244.552 0.197 -6.072 0.570 C38 O7S 37 O7S C39 C30 C 0 1 N N N 255.274 259.431 243.765 1.278 -5.565 -0.404 C39 O7S 38 O7S O40 O6 O 0 1 N N N 255.698 256.282 244.562 1.082 -2.824 1.076 O40 O7S 39 O7S F13 F1 F 0 1 N N N 258.146 261.760 249.623 -4.779 1.517 1.767 F13 O7S 40 O7S H1 H1 H 0 1 N N N 255.709 262.272 250.638 -4.664 3.395 1.021 H1 O7S 41 O7S H2 H2 H 0 1 N N N 252.322 258.100 242.938 3.689 1.919 -1.523 H2 O7S 42 O7S H3 H3 H 0 1 N N N 252.711 255.214 243.769 3.468 0.979 1.376 H3 O7S 43 O7S H4 H4 H 0 1 N N N 253.826 256.750 239.846 5.803 -0.587 0.876 H4 O7S 44 O7S H5 H5 H 0 1 N N N 253.461 257.916 241.163 5.742 -1.693 -0.517 H5 O7S 45 O7S H6 H6 H 0 1 N N N 251.986 255.779 238.586 7.671 1.815 -1.062 H6 O7S 46 O7S H7 H7 H 0 1 N N N 250.274 256.469 238.891 7.381 0.985 0.589 H7 O7S 47 O7S H8 H8 H 0 1 N N N 255.643 255.718 239.908 1.523 -1.715 1.750 H8 O7S 48 O7S H9 H9 H 0 1 N N N 252.148 259.347 244.682 3.251 4.351 -1.523 H9 O7S 49 O7S H10 H10 H 0 1 N N N 250.499 259.603 246.590 2.012 5.396 0.953 H10 O7S 50 O7S H11 H11 H 0 1 N N N 251.394 258.230 247.325 2.272 6.326 -0.549 H11 O7S 51 O7S H12 H12 H 0 1 N N N 252.686 260.967 246.684 0.244 5.186 -1.599 H12 O7S 52 O7S H13 H13 H 0 1 N N N 252.944 258.959 248.930 -0.130 4.478 1.345 H13 O7S 53 O7S H14 H14 H 0 1 N N N 255.211 262.622 248.874 -1.176 4.599 -2.221 H14 O7S 54 O7S H15 H15 H 0 1 N N N 255.013 261.744 247.320 -2.755 3.813 -1.983 H15 O7S 55 O7S H16 H16 H 0 1 N N N 253.637 262.670 248.011 -2.571 5.554 -1.664 H16 O7S 56 O7S H17 H17 H 0 1 N N N 254.197 259.583 250.638 -2.299 3.553 1.665 H17 O7S 57 O7S H18 H18 H 0 1 N N N 256.697 259.513 251.491 -4.798 1.902 -1.178 H18 O7S 58 O7S H19 H19 H 0 1 N N N 257.480 261.058 251.967 -3.041 1.778 -0.934 H19 O7S 59 O7S H20 H20 H 0 1 N N N 256.997 260.233 249.102 -3.260 0.466 0.910 H20 O7S 60 O7S H21 H21 H 0 1 N N N 258.556 258.701 250.594 -5.594 0.108 -0.821 H21 O7S 61 O7S H22 H22 H 0 1 N N N 259.742 260.012 250.273 -5.953 -0.356 0.863 H22 O7S 62 O7S H23 H23 H 0 1 N N N 261.012 257.725 246.343 -3.593 -4.555 0.387 H23 O7S 63 O7S H24 H24 H 0 1 N N N 255.597 261.814 252.919 -4.428 5.229 -0.491 H24 O7S 64 O7S H25 H25 H 0 1 N N N 253.037 254.922 241.369 3.703 -0.475 -1.334 H25 O7S 65 O7S H26 H26 H 0 1 N N N 251.066 257.613 240.836 5.997 0.428 -2.054 H26 O7S 66 O7S H27 H27 H 0 1 N N N 255.091 254.823 242.765 3.954 -2.118 1.085 H27 O7S 67 O7S H28 H28 H 0 1 N N N 257.668 255.815 241.355 2.734 -0.797 3.439 H28 O7S 68 O7S H29 H29 H 0 1 N N N 257.424 254.088 241.781 3.917 -0.089 2.314 H29 O7S 69 O7S H30 H30 H 0 1 N N N 257.781 254.552 240.083 2.397 0.769 2.662 H30 O7S 70 O7S H31 H31 H 0 1 N N N 254.140 253.743 240.046 1.930 0.386 -0.321 H31 O7S 71 O7S H32 H32 H 0 1 N N N 255.740 253.356 239.326 0.431 -0.408 0.219 H32 O7S 72 O7S H33 H33 H 0 1 N N N 255.383 252.891 241.024 1.121 0.931 1.168 H33 O7S 73 O7S H34 H34 H 0 1 N N N 257.049 258.651 242.841 0.975 -4.017 -1.890 H34 O7S 74 O7S H35 H35 H 0 1 N N N 257.379 260.572 246.001 -1.232 -4.665 1.366 H35 O7S 75 O7S H36 H36 H 0 1 N N N 255.958 259.561 246.431 -1.861 -5.687 0.048 H36 O7S 76 O7S H37 H37 H 0 1 N N N 256.411 261.257 243.932 0.567 -6.037 1.594 H37 O7S 77 O7S H38 H38 H 0 1 N N N 254.966 261.177 244.996 -0.093 -7.091 0.311 H38 O7S 78 O7S H39 H39 H 0 1 N N N 255.001 259.743 242.746 1.342 -6.218 -1.274 H39 O7S 79 O7S H40 H40 H 0 1 N N N 254.398 258.986 244.260 2.244 -5.506 0.099 H40 O7S 80 # # 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 O7S C26 C25 DOUB N N 1 O7S C30 C28 SING N N 2 O7S C25 C24 SING N N 3 O7S C24 C23 SING N N 4 O7S C28 C29 SING N N 5 O7S C28 C27 SING N N 6 O7S C23 C27 SING N N 7 O7S C23 C22 SING N N 8 O7S C27 O31 SING N N 9 O7S O31 C32 SING N N 10 O7S C22 C21 DOUB N E 11 O7S C21 C02 SING N N 12 O7S C32 C33 SING N N 13 O7S C32 O40 DOUB N N 14 O7S C33 C39 SING N N 15 O7S C33 N34 SING N N 16 O7S C39 C38 SING N N 17 O7S O36 C35 DOUB N N 18 O7S C38 C37 SING N N 19 O7S N34 C35 SING N N 20 O7S N34 C37 SING N N 21 O7S C02 N03 SING N N 22 O7S C02 O01 DOUB N N 23 O7S C35 C17 SING N N 24 O7S N03 C04 SING N N 25 O7S C17 C18 DOUB Y N 26 O7S C17 N16 SING Y N 27 O7S C04 C05 SING N N 28 O7S C18 O19 SING Y N 29 O7S C05 C06 DOUB N E 30 O7S N16 C15 DOUB Y N 31 O7S O19 C15 SING Y N 32 O7S C08 C07 SING N N 33 O7S C06 C07 SING N N 34 O7S C15 C14 SING N N 35 O7S C07 C09 DOUB N E 36 O7S F13 C12 SING N N 37 O7S C12 C14 SING N N 38 O7S C12 C11 SING N N 39 O7S C09 C10 SING N N 40 O7S C10 C11 SING N N 41 O7S C10 O20 SING N N 42 O7S C10 H1 SING N N 43 O7S C21 H2 SING N N 44 O7S C22 H3 SING N N 45 O7S C24 H4 SING N N 46 O7S C24 H5 SING N N 47 O7S C26 H6 SING N N 48 O7S C26 H7 SING N N 49 O7S C28 H8 SING N N 50 O7S N03 H9 SING N N 51 O7S C04 H10 SING N N 52 O7S C04 H11 SING N N 53 O7S C05 H12 SING N N 54 O7S C06 H13 SING N N 55 O7S C08 H14 SING N N 56 O7S C08 H15 SING N N 57 O7S C08 H16 SING N N 58 O7S C09 H17 SING N N 59 O7S C11 H18 SING N N 60 O7S C11 H19 SING N N 61 O7S C12 H20 SING N N 62 O7S C14 H21 SING N N 63 O7S C14 H22 SING N N 64 O7S C18 H23 SING N N 65 O7S O20 H24 SING N N 66 O7S C23 H25 SING N N 67 O7S C25 H26 SING N N 68 O7S C27 H27 SING N N 69 O7S C29 H28 SING N N 70 O7S C29 H29 SING N N 71 O7S C29 H30 SING N N 72 O7S C30 H31 SING N N 73 O7S C30 H32 SING N N 74 O7S C30 H33 SING N N 75 O7S C33 H34 SING N N 76 O7S C37 H35 SING N N 77 O7S C37 H36 SING N N 78 O7S C38 H37 SING N N 79 O7S C38 H38 SING N N 80 O7S C39 H39 SING N N 81 O7S C39 H40 SING N N 82 # # 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 O7S 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)F)O" O7S InChI InChI 1.03 "InChI=1S/C30H40FN3O6/c1-5-8-21-11-12-26(36)32-13-6-9-20(4)15-23(35)16-22(31)17-27-33-24(18-39-27)29(37)34-14-7-10-25(34)30(38)40-28(21)19(2)3/h5-6,9,11-12,15,18-19,21-23,25,28,35H,1,7-8,10,13-14,16-17H2,2-4H3,(H,32,36)/b9-6+,12-11+,20-15+/t21-,22-,23-,25-,28-/m1/s1" O7S InChIKey InChI 1.03 GWIAEMBAGQHJHW-CLECSTCYSA-N O7S SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1CC=C)n3" O7S SMILES CACTVS 3.385 "CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(C[CH](F)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1CC=C)n3" O7S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C/1=C\[C@H](C[C@H](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)F)O" O7S SMILES "OpenEye OEToolkits" 2.0.7 "CC1=CC(CC(Cc2nc(co2)C(=O)N3CCCC3C(=O)OC(C(C=CC(=O)NCC=C1)CC=C)C(C)C)F)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 O7S "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione" O7S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(7~{R},10~{R},11~{R},12~{E},17~{E},19~{E},21~{S},23~{R})-23-fluoranyl-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-trione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O7S "Create component" 2019-06-17 RCSB O7S "Initial release" 2020-06-17 RCSB ##