data_N0S # _chem_comp.id N0S _chem_comp.name "(4S,7aR,9aR,10S,11E,15R)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H37 Cl N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-29 _chem_comp.pdbx_modified_date 2019-05-10 _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 585.154 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N0S _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 6OQC _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 N0S C18 C1 C 0 1 N N N -12.539 9.234 -20.778 -3.177 -0.503 1.945 C18 N0S 1 N0S C12 C2 C 0 1 N N N -11.083 8.736 -20.760 -3.734 -1.837 1.436 C12 N0S 2 N0S C11 C3 C 0 1 N N N -10.250 9.716 -19.973 -5.219 -1.679 1.137 C11 N0S 3 N0S C10 C4 C 0 1 Y N N -10.869 9.992 -18.606 -5.490 -0.436 0.336 C10 N0S 4 N0S C16 C5 C 0 1 Y N N -10.022 10.492 -17.616 -6.743 -0.313 -0.256 C16 N0S 5 N0S C15 C6 C 0 1 Y N N -10.510 10.742 -16.342 -7.058 0.807 -0.998 C15 N0S 6 N0S CL1 CL1 CL 0 0 N N N -9.458 11.353 -15.126 -8.622 0.947 -1.738 CL1 N0S 7 N0S C14 C7 C 0 1 Y N N -11.845 10.518 -16.021 -6.127 1.817 -1.150 C14 N0S 8 N0S C13 C8 C 0 1 Y N N -12.687 10.015 -17.012 -4.886 1.692 -0.563 C13 N0S 9 N0S C19 C9 C 0 1 Y N N -12.204 9.752 -18.290 -4.564 0.565 0.182 C19 N0S 10 N0S C8 C10 C 0 1 N N S -13.174 9.196 -19.377 -3.183 0.503 0.799 C8 N0S 11 N0S C7 C11 C 0 1 N N N -13.579 7.749 -19.049 -2.190 0.091 -0.267 C7 N0S 12 N0S C9 C12 C 0 1 N N N -14.463 10.071 -19.423 -2.831 1.896 1.334 C9 N0S 13 N0S O1 O1 O 0 1 N N N -15.441 9.691 -18.401 -1.643 1.831 2.123 O1 N0S 14 N0S C2 C13 C 0 1 Y N N -16.265 8.702 -18.791 -0.471 1.921 1.439 C2 N0S 15 N0S C3 C14 C 0 1 Y N N -17.567 8.978 -18.392 0.384 2.991 1.697 C3 N0S 16 N0S C4 C15 C 0 1 Y N N -18.578 8.093 -18.722 1.603 3.112 1.056 C4 N0S 17 N0S C5 C16 C 0 1 Y N N -18.253 6.975 -19.484 1.983 2.143 0.137 C5 N0S 18 N0S C6 C17 C 0 1 Y N N -16.963 6.719 -19.910 1.095 1.089 -0.159 C6 N0S 19 N0S C1 C18 C 0 1 Y N N -15.920 7.568 -19.560 -0.123 0.950 0.510 C1 N0S 20 N0S N1 N1 N 0 1 N N R -14.658 7.305 -19.976 -0.868 -0.185 0.206 N1 N0S 21 N0S C20 C19 C 0 1 N N N -14.336 5.978 -20.576 -0.071 -1.096 -0.559 C20 N0S 22 N0S C21 C20 C 0 1 N N R -14.555 4.705 -19.743 -0.275 -2.584 -0.453 C21 N0S 23 N0S C28 C21 C 0 1 N N N -13.337 4.316 -18.862 -1.461 -3.080 0.394 C28 N0S 24 N0S C29 C22 C 0 1 N N N -13.431 2.888 -19.405 -0.517 -4.139 1.021 C29 N0S 25 N0S C22 C23 C 0 1 N N R -14.192 3.497 -20.600 0.677 -3.298 0.518 C22 N0S 26 N0S C27 C24 C 0 1 N N S -15.396 2.681 -21.081 1.778 -4.104 -0.174 C27 N0S 27 N0S O5 O2 O 0 1 N N N -14.887 1.545 -21.786 1.660 -3.959 -1.591 O5 N0S 28 N0S C23 C25 C 0 1 N N N -16.297 2.168 -19.969 3.119 -3.576 0.280 C23 N0S 29 N0S C24 C26 C 0 1 N N N -17.675 2.299 -20.044 3.892 -2.902 -0.530 C24 N0S 30 N0S C25 C27 C 0 1 N N N -18.458 1.745 -19.029 5.210 -2.363 -0.034 C25 N0S 31 N0S C30 C28 C 0 1 N N N -19.460 2.737 -18.455 5.515 -1.041 -0.747 C30 N0S 32 N0S C26 C29 C 0 1 N N R -20.587 3.062 -19.457 5.861 0.034 0.282 C26 N0S 33 N0S C31 C30 C 0 1 N N N -21.606 1.935 -19.574 7.259 -0.232 0.845 C31 N0S 34 N0S S1 S1 S 0 1 N N N -21.328 4.645 -18.961 5.828 1.675 -0.506 S1 N0S 35 N0S O3 O3 O 0 1 N N N -21.990 4.513 -17.616 5.540 1.559 -1.893 O3 N0S 36 N0S O4 O4 O 0 1 N N N -22.288 5.147 -20.003 6.904 2.478 -0.040 O4 N0S 37 N0S N2 N2 N 0 1 N N N -20.109 5.689 -18.807 4.459 2.389 0.147 N2 N0S 38 N0S C17 C31 C 0 1 N N N -19.325 5.987 -19.837 3.304 2.050 -0.488 C17 N0S 39 N0S O2 O5 O 0 1 N N N -19.390 5.489 -20.955 3.372 1.648 -1.633 O2 N0S 40 N0S H1 H1 H 0 1 N N N -12.556 10.270 -21.149 -3.800 -0.134 2.759 H1 N0S 41 N0S H2 H2 H 0 1 N N N -13.126 8.593 -21.452 -2.157 -0.646 2.301 H2 N0S 42 N0S H3 H3 H 0 1 N N N -11.036 7.745 -20.286 -3.209 -2.129 0.527 H3 N0S 43 N0S H4 H4 H 0 1 N N N -10.702 8.668 -21.790 -3.596 -2.605 2.198 H4 N0S 44 N0S H5 H5 H 0 1 N N N -9.242 9.299 -19.833 -5.564 -2.548 0.576 H5 N0S 45 N0S H6 H6 H 0 1 N N N -10.182 10.660 -20.533 -5.768 -1.625 2.077 H6 N0S 46 N0S H7 H7 H 0 1 N N N -8.984 10.685 -17.842 -7.473 -1.100 -0.136 H7 N0S 47 N0S H8 H8 H 0 1 N N N -12.219 10.728 -15.030 -6.370 2.699 -1.724 H8 N0S 48 N0S H9 H9 H 0 1 N N N -13.726 9.827 -16.785 -4.156 2.478 -0.684 H9 N0S 49 N0S H10 H10 H 0 1 N N N -13.944 7.698 -18.013 -2.569 -0.803 -0.763 H10 N0S 50 N0S H11 H11 H 0 1 N N N -12.705 7.090 -19.163 -2.127 0.890 -1.005 H11 N0S 51 N0S H12 H12 H 0 1 N N N -14.180 11.122 -19.266 -2.672 2.576 0.497 H12 N0S 52 N0S H13 H13 H 0 1 N N N -14.928 9.960 -20.414 -3.652 2.266 1.948 H13 N0S 53 N0S H14 H14 H 0 1 N N N -17.787 9.874 -17.830 0.087 3.744 2.412 H14 N0S 54 N0S H15 H15 H 0 1 N N N -19.593 8.265 -18.397 2.252 3.949 1.267 H15 N0S 55 N0S H16 H16 H 0 1 N N N -16.764 5.851 -20.521 1.363 0.372 -0.921 H16 N0S 56 N0S H17 H17 H 0 1 N N N -14.950 5.878 -21.483 -0.197 -0.829 -1.608 H17 N0S 57 N0S H18 H18 H 0 1 N N N -13.272 6.001 -20.854 0.971 -0.898 -0.309 H18 N0S 58 N0S H19 H19 H 0 1 N N N -15.529 4.644 -19.235 -0.273 -3.082 -1.443 H19 N0S 59 N0S H20 H20 H 0 1 N N N -12.405 4.839 -19.122 -1.820 -2.342 1.112 H20 N0S 60 N0S H21 H21 H 0 1 N N N -13.515 4.401 -17.780 -2.266 -3.515 -0.199 H21 N0S 61 N0S H22 H22 H 0 1 N N N -14.020 2.195 -18.786 -0.584 -4.191 2.107 H22 N0S 62 N0S H23 H23 H 0 1 N N N -12.466 2.424 -19.658 -0.588 -5.118 0.547 H23 N0S 63 N0S H24 H24 H 0 1 N N N -13.515 3.762 -21.426 1.068 -2.644 1.300 H24 N0S 64 N0S H25 H25 H 0 1 N N N -15.994 3.306 -21.760 1.688 -5.156 0.097 H25 N0S 65 N0S H26 H26 H 0 1 N N N -15.611 1.016 -22.099 2.328 -4.445 -2.093 H26 N0S 66 N0S H27 H27 H 0 1 N N N -15.856 1.693 -19.105 3.445 -3.752 1.300 H27 N0S 67 N0S H28 H28 H 0 1 N N N -18.134 2.819 -20.871 3.600 -2.738 -1.562 H28 N0S 68 N0S H29 H29 H 0 1 N N N -19.009 0.885 -19.438 5.153 -2.192 1.041 H29 N0S 69 N0S H30 H30 H 0 1 N N N -17.796 1.405 -18.219 6.001 -3.082 -0.247 H30 N0S 70 N0S H31 H31 H 0 1 N N N -18.932 3.668 -18.199 6.358 -1.179 -1.423 H31 N0S 71 N0S H32 H32 H 0 1 N N N -19.906 2.307 -17.546 4.641 -0.726 -1.317 H32 N0S 72 N0S H33 H33 H 0 1 N N N -20.138 3.240 -20.445 5.134 0.007 1.094 H33 N0S 73 N0S H34 H34 H 0 1 N N N -21.096 1.008 -19.876 7.505 0.531 1.583 H34 N0S 74 N0S H35 H35 H 0 1 N N N -22.097 1.783 -18.602 7.280 -1.214 1.317 H35 N0S 75 N0S H36 H36 H 0 1 N N N -22.361 2.200 -20.329 7.988 -0.203 0.036 H36 N0S 76 N0S H37 H37 H 0 1 N N N -19.940 6.120 -17.920 4.488 2.990 0.908 H37 N0S 77 # # 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 N0S O5 C27 SING N N 1 N0S C27 C22 SING N N 2 N0S C27 C23 SING N N 3 N0S O2 C17 DOUB N N 4 N0S C18 C12 SING N N 5 N0S C18 C8 SING N N 6 N0S C12 C11 SING N N 7 N0S C22 C21 SING N N 8 N0S C22 C29 SING N N 9 N0S C20 N1 SING N N 10 N0S C20 C21 SING N N 11 N0S C24 C23 DOUB N E 12 N0S C24 C25 SING N N 13 N0S O4 S1 DOUB N N 14 N0S N1 C1 SING N N 15 N0S N1 C7 SING N N 16 N0S C11 C10 SING N N 17 N0S C6 C1 DOUB Y N 18 N0S C6 C5 SING Y N 19 N0S C17 C5 SING N N 20 N0S C17 N2 SING N N 21 N0S C21 C28 SING N N 22 N0S C31 C26 SING N N 23 N0S C1 C2 SING Y N 24 N0S C5 C4 DOUB Y N 25 N0S C26 S1 SING N N 26 N0S C26 C30 SING N N 27 N0S C9 C8 SING N N 28 N0S C9 O1 SING N N 29 N0S C29 C28 SING N N 30 N0S C8 C7 SING N N 31 N0S C8 C19 SING N N 32 N0S C25 C30 SING N N 33 N0S S1 N2 SING N N 34 N0S S1 O3 DOUB N N 35 N0S C2 O1 SING N N 36 N0S C2 C3 DOUB Y N 37 N0S C4 C3 SING Y N 38 N0S C10 C19 DOUB Y N 39 N0S C10 C16 SING Y N 40 N0S C19 C13 SING Y N 41 N0S C16 C15 DOUB Y N 42 N0S C13 C14 DOUB Y N 43 N0S C15 C14 SING Y N 44 N0S C15 CL1 SING N N 45 N0S C18 H1 SING N N 46 N0S C18 H2 SING N N 47 N0S C12 H3 SING N N 48 N0S C12 H4 SING N N 49 N0S C11 H5 SING N N 50 N0S C11 H6 SING N N 51 N0S C16 H7 SING N N 52 N0S C14 H8 SING N N 53 N0S C13 H9 SING N N 54 N0S C7 H10 SING N N 55 N0S C7 H11 SING N N 56 N0S C9 H12 SING N N 57 N0S C9 H13 SING N N 58 N0S C3 H14 SING N N 59 N0S C4 H15 SING N N 60 N0S C6 H16 SING N N 61 N0S C20 H17 SING N N 62 N0S C20 H18 SING N N 63 N0S C21 H19 SING N N 64 N0S C28 H20 SING N N 65 N0S C28 H21 SING N N 66 N0S C29 H22 SING N N 67 N0S C29 H23 SING N N 68 N0S C22 H24 SING N N 69 N0S C27 H25 SING N N 70 N0S O5 H26 SING N N 71 N0S C23 H27 SING N N 72 N0S C24 H28 SING N N 73 N0S C25 H29 SING N N 74 N0S C25 H30 SING N N 75 N0S C30 H31 SING N N 76 N0S C30 H32 SING N N 77 N0S C26 H33 SING N N 78 N0S C31 H34 SING N N 79 N0S C31 H35 SING N N 80 N0S C31 H36 SING N N 81 N0S N2 H37 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 N0S SMILES ACDLabs 12.01 "C2CCc1c(ccc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(NS(C(CCC=CC(C6C(C5)CC6)O)C)(=O)=O)=O" N0S InChI InChI 1.03 "InChI=1S/C31H37ClN2O5S/c1-20-5-2-3-7-28(35)25-11-8-23(25)17-34-18-31(14-4-6-21-15-24(32)10-12-26(21)31)19-39-29-13-9-22(16-27(29)34)30(36)33-40(20,37)38/h3,7,9-10,12-13,15-16,20,23,25,28,35H,2,4-6,8,11,14,17-19H2,1H3,(H,33,36)/b7-3+/t20-,23+,25-,28+,31+/m1/s1" N0S InChIKey InChI 1.03 BHVJUQVROJMZJB-MQTRKTCISA-N N0S SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CC\C=C\[C@H](O)[C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N[S]1(=O)=O" N0S SMILES CACTVS 3.385 "C[CH]1CCC=C[CH](O)[CH]2CC[CH]2C[N]3C[C]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N[S]1(=O)=O" N0S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CC/C=C/[C@@H]([C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS1(=O)=O)O" N0S SMILES "OpenEye OEToolkits" 2.0.7 "CC1CCC=CC(C2CCC2CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS1(=O)=O)O" # _pdbx_chem_comp_identifier.comp_id N0S _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(4S,7aR,9aR,10S,11E,15R)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-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 N0S "Create component" 2019-04-29 RCSB N0S "Initial release" 2019-05-15 RCSB ##