data_L2J # _chem_comp.id L2J _chem_comp.name "N-[(1R,2R,3S)-2-hydroxy-3-(10H-phenoxazin-10-yl)cyclohexyl]-4-(trifluoromethoxy)benzene-1-sulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H23 F3 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 2019-01-31 _chem_comp.pdbx_modified_date 2020-05-01 _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 520.521 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L2J _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 6NTS _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 L2J C10 C1 C 0 1 Y N N 187.412 179.159 164.965 4.721 3.419 1.816 C10 L2J 1 L2J C01 C2 C 0 1 Y N N 188.581 173.132 168.533 4.042 -1.953 -2.862 C01 L2J 2 L2J C02 C3 C 0 1 Y N N 187.936 173.739 167.456 3.426 -1.037 -2.026 C02 L2J 3 L2J C03 C4 C 0 1 Y N N 187.687 175.007 167.404 4.174 -0.357 -1.080 C03 L2J 4 L2J C04 C5 C 0 1 Y N N 188.081 175.765 168.464 5.543 -0.592 -0.965 C04 L2J 5 L2J C05 C6 C 0 1 Y N N 188.723 175.290 169.572 6.150 -1.510 -1.807 C05 L2J 6 L2J C06 C7 C 0 1 Y N N 189.056 173.865 169.738 5.399 -2.187 -2.751 C06 L2J 7 L2J C07 C8 C 0 1 Y N N 187.283 177.114 166.238 4.403 1.450 0.490 C07 L2J 8 L2J C08 C9 C 0 1 Y N N 187.684 177.793 167.296 5.766 1.170 0.570 C08 L2J 9 L2J C09 C10 C 0 1 Y N N 187.133 177.798 165.007 3.883 2.571 1.112 C09 L2J 10 L2J C11 C11 C 0 1 Y N N 187.824 179.818 166.081 6.073 3.145 1.896 C11 L2J 11 L2J C12 C12 C 0 1 Y N N 187.965 179.145 167.251 6.597 2.024 1.276 C12 L2J 12 L2J C13 C13 C 0 1 N N N 184.587 176.006 165.661 1.503 1.167 -1.408 C13 L2J 13 L2J C14 C14 C 0 1 N N N 184.091 176.313 164.251 -0.019 1.241 -1.272 C14 L2J 14 L2J C15 C15 C 0 1 N N N 183.925 175.063 163.392 -0.572 -0.152 -0.967 C15 L2J 15 L2J C16 C16 C 0 1 N N R 184.973 173.981 163.651 0.033 -0.667 0.341 C16 L2J 16 L2J C17 C17 C 0 1 N N R 186.201 174.610 164.298 1.555 -0.741 0.205 C17 L2J 17 L2J C18 C18 C 0 1 N N S 185.839 175.110 165.703 2.108 0.653 -0.100 C18 L2J 18 L2J C19 C19 C 0 1 Y N N 184.833 171.486 160.204 -3.179 -1.413 0.827 C19 L2J 19 L2J C20 C20 C 0 1 Y N N 185.859 170.575 160.405 -3.983 -2.157 -0.016 C20 L2J 20 L2J C21 C21 C 0 1 Y N N 186.375 169.868 159.328 -5.059 -1.564 -0.647 C21 L2J 21 L2J C22 C22 C 0 1 Y N N 185.869 170.066 158.052 -5.332 -0.221 -0.435 C22 L2J 22 L2J C23 C23 C 0 1 Y N N 184.842 170.975 157.868 -4.524 0.524 0.411 C23 L2J 23 L2J C24 C24 C 0 1 Y N N 184.320 171.686 158.934 -3.452 -0.075 1.045 C24 L2J 24 L2J C25 C25 C 0 1 N N N 187.740 169.566 156.707 -6.612 1.751 -0.791 C25 L2J 25 L2J F01 F1 F 0 1 N N N 188.061 170.866 156.971 -5.489 2.487 -1.187 F01 L2J 26 L2J F02 F2 F 0 1 N N N 188.487 168.738 157.495 -6.830 1.935 0.579 F02 L2J 27 L2J F03 F3 F 0 1 N N N 188.001 169.294 155.395 -7.732 2.190 -1.505 F03 L2J 28 L2J N01 N1 N 0 1 N N N 187.011 175.747 166.317 3.566 0.581 -0.230 N01 L2J 29 L2J N02 N2 N 0 1 N N N 185.330 173.358 162.390 -0.497 -2.001 0.632 N02 L2J 30 L2J O01 O1 O 0 1 N N N 187.861 177.206 168.522 6.279 0.068 -0.035 O01 L2J 31 L2J O02 O2 O 0 1 N N N 187.208 173.645 164.403 2.119 -1.221 1.426 O02 L2J 32 L2J O03 O3 O 0 1 N N N 183.491 171.518 162.557 -1.536 -1.389 2.786 O03 L2J 33 L2J O04 O4 O 0 1 N N N 183.012 173.244 161.181 -2.092 -3.563 1.685 O04 L2J 34 L2J O05 O5 O 0 1 N N N 186.380 169.356 156.960 -6.390 0.365 -1.056 O05 L2J 35 L2J S01 S1 S 0 1 N N N 184.144 172.416 161.603 -1.807 -2.172 1.631 S01 L2J 36 L2J H1 H1 H 0 1 N N N 187.300 179.699 164.036 4.319 4.297 2.299 H1 L2J 37 L2J H2 H2 H 0 1 N N N 188.746 172.066 168.490 3.461 -2.485 -3.600 H2 L2J 38 L2J H3 H3 H 0 1 N N N 187.630 173.120 166.625 2.365 -0.854 -2.111 H3 L2J 39 L2J H4 H4 H 0 1 N N N 188.996 175.984 170.354 7.211 -1.697 -1.725 H4 L2J 40 L2J H5 H5 H 0 1 N N N 189.558 173.427 170.588 5.876 -2.901 -3.406 H5 L2J 41 L2J H6 H6 H 0 1 N N N 186.809 177.274 164.120 2.826 2.784 1.050 H6 L2J 42 L2J H7 H7 H 0 1 N N N 188.039 180.875 166.036 6.725 3.809 2.444 H7 L2J 43 L2J H8 H8 H 0 1 N N N 188.294 179.662 168.140 7.655 1.816 1.342 H8 L2J 44 L2J H9 H9 H 0 1 N N N 184.826 176.958 166.159 1.763 0.488 -2.220 H9 L2J 45 L2J H10 H10 H 0 1 N N N 183.780 175.498 166.209 1.898 2.160 -1.625 H10 L2J 46 L2J H11 H11 H 0 1 N N N 184.816 176.981 163.762 -0.278 1.921 -0.460 H11 L2J 47 L2J H12 H12 H 0 1 N N N 183.117 176.820 164.324 -0.449 1.608 -2.204 H12 L2J 48 L2J H13 H13 H 0 1 N N N 183.990 175.360 162.335 -1.656 -0.099 -0.870 H13 L2J 49 L2J H14 H14 H 0 1 N N N 182.931 174.636 163.593 -0.313 -0.832 -1.779 H14 L2J 50 L2J H15 H15 H 0 1 N N N 184.551 173.231 164.336 -0.227 0.013 1.153 H15 L2J 51 L2J H16 H16 H 0 1 N N N 186.534 175.463 163.688 1.814 -1.420 -0.607 H16 L2J 52 L2J H17 H17 H 0 1 N N N 185.582 174.226 166.304 1.849 1.332 0.712 H17 L2J 53 L2J H18 H18 H 0 1 N N N 186.255 170.416 161.397 -3.770 -3.203 -0.181 H18 L2J 54 L2J H19 H19 H 0 1 N N N 187.175 169.160 159.484 -5.687 -2.146 -1.306 H19 L2J 55 L2J H20 H20 H 0 1 N N N 184.442 171.132 156.877 -4.735 1.570 0.578 H20 L2J 56 L2J H21 H21 H 0 1 N N N 183.518 172.392 158.776 -2.823 0.504 1.704 H21 L2J 57 L2J H22 H22 H 0 1 N N N 186.116 172.764 162.563 -0.081 -2.784 0.240 H22 L2J 58 L2J H23 H23 H 0 1 N N N 187.977 174.031 164.806 1.813 -2.102 1.682 H23 L2J 59 # # 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 L2J F03 C25 SING N N 1 L2J C25 O05 SING N N 2 L2J C25 F01 SING N N 3 L2J C25 F02 SING N N 4 L2J O05 C22 SING N N 5 L2J C23 C22 DOUB Y N 6 L2J C23 C24 SING Y N 7 L2J C22 C21 SING Y N 8 L2J C24 C19 DOUB Y N 9 L2J C21 C20 DOUB Y N 10 L2J C19 C20 SING Y N 11 L2J C19 S01 SING N N 12 L2J O04 S01 DOUB N N 13 L2J S01 N02 SING N N 14 L2J S01 O03 DOUB N N 15 L2J N02 C16 SING N N 16 L2J C15 C16 SING N N 17 L2J C15 C14 SING N N 18 L2J C16 C17 SING N N 19 L2J C14 C13 SING N N 20 L2J C17 O02 SING N N 21 L2J C17 C18 SING N N 22 L2J C10 C09 DOUB Y N 23 L2J C10 C11 SING Y N 24 L2J C09 C07 SING Y N 25 L2J C13 C18 SING N N 26 L2J C18 N01 SING N N 27 L2J C11 C12 DOUB Y N 28 L2J C07 N01 SING N N 29 L2J C07 C08 DOUB Y N 30 L2J N01 C03 SING N N 31 L2J C12 C08 SING Y N 32 L2J C08 O01 SING N N 33 L2J C03 C02 DOUB Y N 34 L2J C03 C04 SING Y N 35 L2J C02 C01 SING Y N 36 L2J C04 O01 SING N N 37 L2J C04 C05 DOUB Y N 38 L2J C01 C06 DOUB Y N 39 L2J C05 C06 SING Y N 40 L2J C10 H1 SING N N 41 L2J C01 H2 SING N N 42 L2J C02 H3 SING N N 43 L2J C05 H4 SING N N 44 L2J C06 H5 SING N N 45 L2J C09 H6 SING N N 46 L2J C11 H7 SING N N 47 L2J C12 H8 SING N N 48 L2J C13 H9 SING N N 49 L2J C13 H10 SING N N 50 L2J C14 H11 SING N N 51 L2J C14 H12 SING N N 52 L2J C15 H13 SING N N 53 L2J C15 H14 SING N N 54 L2J C16 H15 SING N N 55 L2J C17 H16 SING N N 56 L2J C18 H17 SING N N 57 L2J C20 H18 SING N N 58 L2J C21 H19 SING N N 59 L2J C23 H20 SING N N 60 L2J C24 H21 SING N N 61 L2J N02 H22 SING N N 62 L2J O02 H23 SING N N 63 # # 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 L2J SMILES ACDLabs 12.01 "c3cc2N(c1ccccc1Oc2cc3)C4CCCC(C4O)NS(c5ccc(cc5)OC(F)(F)F)(=O)=O" L2J InChI InChI 1.03 "InChI=1S/C25H23F3N2O5S/c26-25(27,28)35-16-12-14-17(15-13-16)36(32,33)29-18-6-5-9-21(24(18)31)30-19-7-1-3-10-22(19)34-23-11-4-2-8-20(23)30/h1-4,7-8,10-15,18,21,24,29,31H,5-6,9H2/t18-,21+,24+/m1/s1" L2J InChIKey InChI 1.03 WGKGADVPRVLHHZ-ZHRMCQFGSA-N L2J SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@@H](CCC[C@@H]1N2c3ccccc3Oc4ccccc24)N[S](=O)(=O)c5ccc(OC(F)(F)F)cc5" L2J SMILES CACTVS 3.385 "O[CH]1[CH](CCC[CH]1N2c3ccccc3Oc4ccccc24)N[S](=O)(=O)c5ccc(OC(F)(F)F)cc5" L2J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)N(c3ccccc3O2)[C@H]4CCC[C@H]([C@@H]4O)NS(=O)(=O)c5ccc(cc5)OC(F)(F)F" L2J SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)N(c3ccccc3O2)C4CCCC(C4O)NS(=O)(=O)c5ccc(cc5)OC(F)(F)F" # # 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 L2J "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1R,2R,3S)-2-hydroxy-3-(10H-phenoxazin-10-yl)cyclohexyl]-4-(trifluoromethoxy)benzene-1-sulfonamide" L2J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{R},2~{R},3~{S})-2-oxidanyl-3-phenoxazin-10-yl-cyclohexyl]-4-(trifluoromethyloxy)benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L2J "Create component" 2019-01-31 RCSB L2J "Other modification" 2020-04-29 RCSB L2J "Initial release" 2020-05-06 RCSB ##