data_N0J # _chem_comp.id N0J _chem_comp.name "(4S,7aR,9aR,10S,11E,15R)-6'-chloro-15-ethyl-10-hydroxy-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 "C32 H39 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 599.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N0J _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 6OQB _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 N0J C01 C1 C 0 1 N N N -0.666 1.831 103.965 6.268 -0.356 -3.158 C01 N0J 1 N0J C02 C2 C 0 1 N N N 0.206 3.062 103.916 5.075 -0.931 -2.392 C02 N0J 2 N0J C03 C3 C 0 1 N N R 1.292 2.935 102.805 5.441 -1.077 -0.912 C03 N0J 3 N0J C04 C4 C 0 1 N N N 2.468 3.835 103.261 4.343 -1.834 -0.171 C04 N0J 4 N0J C05 C5 C 0 1 N N N 3.436 3.111 104.171 4.154 -3.245 -0.731 C05 N0J 5 N0J C06 C6 C 0 1 N N N 4.352 2.216 103.408 2.997 -3.892 -0.002 C06 N0J 6 N0J C07 C7 C 0 1 N N N 5.604 2.030 103.795 1.768 -3.551 -0.302 C07 N0J 7 N0J C08 C8 C 0 1 N N S 6.462 0.978 103.167 0.620 -4.072 0.528 C08 N0J 8 N0J O09 O1 O 0 1 N N N 6.867 0.150 104.276 -0.516 -4.302 -0.305 O09 N0J 9 N0J C10 C9 C 0 1 N N R 7.686 1.520 102.440 0.293 -3.049 1.610 C10 N0J 10 N0J C11 C10 C 0 1 N N N 8.427 2.735 103.027 -0.784 -3.495 2.604 C11 N0J 11 N0J C12 C11 C 0 1 N N N 8.626 3.268 101.582 -1.484 -2.140 2.398 C12 N0J 12 N0J C13 C12 C 0 1 N N R 7.450 2.361 101.157 -0.636 -1.916 1.141 C13 N0J 13 N0J C14 C13 C 0 1 N N N 7.595 1.506 99.901 0.096 -0.584 1.081 C14 N0J 14 N0J N15 N1 N 0 1 N N R 7.321 2.245 98.619 -0.848 0.580 1.340 N15 N0J 15 N0J C16 C14 C 0 1 N N N 8.383 3.137 98.167 -1.828 0.422 0.177 C16 N0J 16 N0J C17 C15 C 0 1 N N S 8.796 2.764 96.726 -3.062 1.263 0.513 C17 N0J 17 N0J C18 C16 C 0 1 N N N 9.426 1.346 96.691 -3.304 1.281 2.019 C18 N0J 18 N0J C19 C17 C 0 1 N N N 10.863 1.385 97.210 -4.028 0.005 2.452 C19 N0J 19 N0J C20 C18 C 0 1 N N N 11.686 2.182 96.203 -5.441 0.031 1.871 C20 N0J 20 N0J C21 C19 C 0 1 Y N N 11.104 3.535 95.951 -5.353 0.183 0.374 C21 N0J 21 N0J C22 C20 C 0 1 Y N N 11.953 4.501 95.446 -6.424 -0.273 -0.380 C22 N0J 22 N0J C23 C21 C 0 1 Y N N 11.463 5.777 95.193 -6.403 -0.167 -1.755 C23 N0J 23 N0J CL24 CL1 CL 0 0 N N N 12.561 6.994 94.573 -7.747 -0.739 -2.694 CL24 N0J 24 N0J C25 C22 C 0 1 Y N N 10.153 6.113 95.405 -5.306 0.398 -2.379 C25 N0J 25 N0J C26 C23 C 0 1 Y N N 9.301 5.135 95.929 -4.240 0.853 -1.629 C26 N0J 26 N0J C27 C24 C 0 1 Y N N 9.761 3.825 96.190 -4.256 0.748 -0.242 C27 N0J 27 N0J C28 C25 C 0 1 N N N 7.530 2.704 95.861 -2.778 2.710 0.068 C28 N0J 28 N0J O29 O2 O 0 1 N N N 6.614 3.761 96.242 -1.822 3.252 0.985 O29 N0J 29 N0J C30 C26 C 0 1 Y N N 5.674 3.380 97.173 -0.518 2.960 0.748 C30 N0J 30 N0J C31 C27 C 0 1 Y N N 4.351 3.786 96.892 0.311 3.998 0.317 C31 N0J 31 N0J C32 C28 C 0 1 Y N N 3.328 3.461 97.764 1.648 3.762 0.078 C32 N0J 32 N0J C33 C29 C 0 1 Y N N 3.632 2.705 98.887 2.171 2.485 0.276 C33 N0J 33 N0J C34 C30 C 0 1 Y N N 4.907 2.290 99.183 1.342 1.446 0.708 C34 N0J 34 N0J C35 C31 C 0 1 Y N N 5.987 2.625 98.327 0.007 1.691 0.919 C35 N0J 35 N0J C36 C32 C 0 1 N N N 2.605 2.315 99.855 3.608 2.214 0.021 C36 N0J 36 N0J O37 O3 O 0 1 N N N 2.453 1.206 100.337 4.339 3.090 -0.409 O37 N0J 37 N0J N38 N2 N 0 1 N N N 1.805 3.390 100.238 4.063 0.950 0.299 N38 N0J 38 N0J S39 S1 S 0 1 N N N 0.563 3.302 101.298 5.617 0.582 -0.186 S39 N0J 39 N0J O40 O4 O 0 1 N N N -0.283 2.267 100.869 6.363 0.519 1.021 O40 N0J 40 N0J O41 O5 O 0 1 N N N 0.075 4.652 101.359 5.923 1.532 -1.196 O41 N0J 41 N0J H013 H1 H 0 0 N N N -1.422 1.948 104.756 6.058 -0.377 -4.227 H013 N0J 42 N0J H012 H2 H 0 0 N N N -1.168 1.698 102.995 6.442 0.673 -2.842 H012 N0J 43 N0J H011 H3 H 0 0 N N N -0.044 0.949 104.179 7.155 -0.955 -2.951 H011 N0J 44 N0J H022 H4 H 0 0 N N N 0.701 3.191 104.890 4.223 -0.259 -2.490 H022 N0J 45 N0J H021 H5 H 0 0 N N N -0.423 3.940 103.705 4.817 -1.907 -2.801 H021 N0J 46 N0J H031 H6 H 0 0 N N N 1.635 1.891 102.756 6.386 -1.610 -0.824 H031 N0J 47 N0J H041 H7 H 0 0 N N N 3.013 4.180 102.370 4.608 -1.901 0.888 H041 N0J 48 N0J H042 H8 H 0 0 N N N 2.059 4.702 103.800 3.403 -1.286 -0.261 H042 N0J 49 N0J H052 H9 H 0 0 N N N 4.037 3.855 104.715 3.920 -3.210 -1.791 H052 N0J 50 N0J H051 H10 H 0 0 N N N 2.864 2.506 104.889 5.055 -3.833 -0.567 H051 N0J 51 N0J H061 H11 H 0 0 N N N 3.988 1.711 102.525 3.188 -4.637 0.755 H061 N0J 52 N0J H071 H12 H 0 0 N N N 6.014 2.650 104.579 1.578 -2.854 -1.103 H071 N0J 53 N0J H081 H13 H 0 0 N N N 5.858 0.391 102.460 0.921 -5.010 0.999 H081 N0J 54 N0J H091 H14 H 0 0 N N N 6.097 -0.182 104.722 -0.362 -4.947 -1.009 H091 N0J 55 N0J H101 H15 H 0 0 N N N 8.397 0.708 102.231 1.191 -2.665 2.098 H101 N0J 56 N0J H112 H16 H 0 0 N N N 9.361 2.487 103.552 -1.374 -4.339 2.258 H112 N0J 57 N0J H111 H17 H 0 0 N N N 7.807 3.379 103.667 -0.400 -3.629 3.615 H111 N0J 58 N0J H122 H18 H 0 0 N N N 9.593 3.009 101.127 -2.547 -2.267 2.182 H122 N0J 59 N0J H121 H19 H 0 0 N N N 8.441 4.346 101.461 -1.291 -1.427 3.191 H121 N0J 60 N0J H131 H20 H 0 0 N N N 6.488 2.894 101.189 -1.168 -2.159 0.225 H131 N0J 61 N0J H141 H21 H 0 0 N N N 6.890 0.665 99.972 0.873 -0.574 1.848 H141 N0J 62 N0J H142 H22 H 0 0 N N N 8.624 1.119 99.863 0.540 -0.475 0.091 H142 N0J 63 N0J H162 H23 H 0 0 N N N 9.252 3.038 98.834 -1.367 0.789 -0.741 H162 N0J 64 N0J H161 H24 H 0 0 N N N 8.022 4.176 98.187 -2.112 -0.620 0.059 H161 N0J 65 N0J H182 H25 H 0 0 N N N 8.831 0.670 97.323 -2.359 1.373 2.552 H182 N0J 66 N0J H181 H26 H 0 0 N N N 9.425 0.975 95.655 -3.927 2.146 2.270 H181 N0J 67 N0J H191 H27 H 0 0 N N N 11.260 0.363 97.296 -3.503 -0.864 2.068 H191 N0J 68 N0J H192 H28 H 0 0 N N N 10.895 1.875 98.194 -4.081 -0.036 3.541 H192 N0J 69 N0J H201 H29 H 0 0 N N N 11.720 1.627 95.254 -5.950 -0.902 2.111 H201 N0J 70 N0J H202 H30 H 0 0 N N N 12.707 2.302 96.594 -5.986 0.873 2.289 H202 N0J 71 N0J H221 H31 H 0 0 N N N 12.989 4.267 95.249 -7.279 -0.717 0.112 H221 N0J 72 N0J H251 H32 H 0 0 N N N 9.788 7.103 95.175 -5.284 0.479 -3.458 H251 N0J 73 N0J H261 H33 H 0 0 N N N 8.272 5.386 96.138 -3.386 1.286 -2.128 H261 N0J 74 N0J H281 H34 H 0 0 N N N 7.039 1.730 96.002 -2.360 2.702 -0.938 H281 N0J 75 N0J H282 H35 H 0 0 N N N 7.806 2.826 94.803 -3.694 3.289 0.094 H282 N0J 76 N0J H311 H36 H 0 0 N N N 4.138 4.350 95.996 -0.101 4.987 0.172 H311 N0J 77 N0J H321 H37 H 0 0 N N N 2.316 3.788 97.575 2.288 4.563 -0.263 H321 N0J 78 N0J H341 H38 H 0 0 N N N 5.088 1.705 100.073 1.794 0.479 0.872 H341 N0J 79 N0J H381 H39 H 0 0 N N N 2.006 4.283 99.834 3.513 0.298 0.773 H381 N0J 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 N0J CL24 C23 SING N N 1 N0J C23 C25 DOUB Y N 2 N0J C23 C22 SING Y N 3 N0J C25 C26 SING Y N 4 N0J C22 C21 DOUB Y N 5 N0J C28 O29 SING N N 6 N0J C28 C17 SING N N 7 N0J C26 C27 DOUB Y N 8 N0J C21 C27 SING Y N 9 N0J C21 C20 SING N N 10 N0J C27 C17 SING N N 11 N0J C20 C19 SING N N 12 N0J O29 C30 SING N N 13 N0J C18 C17 SING N N 14 N0J C18 C19 SING N N 15 N0J C17 C16 SING N N 16 N0J C31 C30 DOUB Y N 17 N0J C31 C32 SING Y N 18 N0J C30 C35 SING Y N 19 N0J C32 C33 DOUB Y N 20 N0J C16 N15 SING N N 21 N0J C35 N15 SING N N 22 N0J C35 C34 DOUB Y N 23 N0J N15 C14 SING N N 24 N0J C33 C34 SING Y N 25 N0J C33 C36 SING N N 26 N0J C36 N38 SING N N 27 N0J C36 O37 DOUB N N 28 N0J C14 C13 SING N N 29 N0J N38 S39 SING N N 30 N0J O40 S39 DOUB N N 31 N0J C13 C12 SING N N 32 N0J C13 C10 SING N N 33 N0J S39 O41 DOUB N N 34 N0J S39 C03 SING N N 35 N0J C12 C11 SING N N 36 N0J C10 C11 SING N N 37 N0J C10 C08 SING N N 38 N0J C03 C04 SING N N 39 N0J C03 C02 SING N N 40 N0J C08 C07 SING N N 41 N0J C08 O09 SING N N 42 N0J C04 C05 SING N N 43 N0J C06 C07 DOUB N E 44 N0J C06 C05 SING N N 45 N0J C02 C01 SING N N 46 N0J C01 H013 SING N N 47 N0J C01 H012 SING N N 48 N0J C01 H011 SING N N 49 N0J C02 H022 SING N N 50 N0J C02 H021 SING N N 51 N0J C03 H031 SING N N 52 N0J C04 H041 SING N N 53 N0J C04 H042 SING N N 54 N0J C05 H052 SING N N 55 N0J C05 H051 SING N N 56 N0J C06 H061 SING N N 57 N0J C07 H071 SING N N 58 N0J C08 H081 SING N N 59 N0J O09 H091 SING N N 60 N0J C10 H101 SING N N 61 N0J C11 H112 SING N N 62 N0J C11 H111 SING N N 63 N0J C12 H122 SING N N 64 N0J C12 H121 SING N N 65 N0J C13 H131 SING N N 66 N0J C14 H141 SING N N 67 N0J C14 H142 SING N N 68 N0J C16 H162 SING N N 69 N0J C16 H161 SING N N 70 N0J C18 H182 SING N N 71 N0J C18 H181 SING N N 72 N0J C19 H191 SING N N 73 N0J C19 H192 SING N N 74 N0J C20 H201 SING N N 75 N0J C20 H202 SING N N 76 N0J C22 H221 SING N N 77 N0J C25 H251 SING N N 78 N0J C26 H261 SING N N 79 N0J C28 H281 SING N N 80 N0J C28 H282 SING N N 81 N0J C31 H311 SING N N 82 N0J C32 H321 SING N N 83 N0J C34 H341 SING N N 84 N0J N38 H381 SING N N 85 # # 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 N0J SMILES ACDLabs 12.01 "CCC6CCC=CC(O)C1CCC1CN4CC2(CCCc3c2ccc(c3)Cl)COc5c4cc(cc5)C(NS6(=O)=O)=O" N0J InChI InChI 1.03 "InChI=1S/C32H39ClN2O5S/c1-2-25-7-3-4-8-29(36)26-12-9-23(26)18-35-19-32(15-5-6-21-16-24(33)11-13-27(21)32)20-40-30-14-10-22(17-28(30)35)31(37)34-41(25,38)39/h4,8,10-11,13-14,16-17,23,25-26,29,36H,2-3,5-7,9,12,15,18-20H2,1H3,(H,34,37)/b8-4+/t23-,25+,26+,29-,32-/m0/s1" N0J InChIKey InChI 1.03 ZZVVBMLGOHPTPZ-ZHYCUCQBSA-N N0J SMILES_CANONICAL CACTVS 3.385 "CC[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" N0J SMILES CACTVS 3.385 "CC[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" N0J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[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" N0J SMILES "OpenEye OEToolkits" 2.0.7 "CCC1CCC=CC(C2CCC2CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS1(=O)=O)O" # _pdbx_chem_comp_identifier.comp_id N0J _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-15-ethyl-10-hydroxy-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 N0J "Create component" 2019-04-29 RCSB N0J "Initial release" 2019-05-15 RCSB ##