data_L5K # _chem_comp.id L5K _chem_comp.name "~{N}-[3-[(7-nitrodibenzofuran-2-yl)sulfonylamino]phenyl]-1-oxidanyl-cyclopropane-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H17 N3 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-22 _chem_comp.pdbx_modified_date 2020-06-05 _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 467.451 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L5K _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 6SBV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 L5K CAX C1 C 0 1 N N N 31.222 180.227 327.699 5.790 -4.408 -0.105 CAX L5K 1 L5K CAY C2 C 0 1 N N N 32.573 179.678 327.198 6.812 -3.419 -0.667 CAY L5K 2 L5K CAW C3 C 0 1 N N N 31.809 178.962 328.307 5.315 -3.145 -0.826 CAW L5K 3 L5K OAZ O1 O 0 1 N N N 32.306 179.054 329.652 4.751 -3.303 -2.130 OAZ L5K 4 L5K CAU C4 C 0 1 N N N 31.149 177.652 327.934 4.715 -2.048 0.014 CAU L5K 5 L5K OAV O2 O 0 1 N N N 31.032 177.350 326.744 5.011 -1.951 1.186 OAV L5K 6 L5K NAT N1 N 0 1 N N N 30.731 176.950 329.002 3.849 -1.174 -0.537 NAT L5K 7 L5K CAS C5 C 0 1 Y N N 30.107 175.747 328.991 3.209 -0.223 0.265 CAS L5K 8 L5K CBA C6 C 0 1 Y N N 29.175 175.463 330.004 2.904 1.028 -0.250 CBA L5K 9 L5K CAR C7 C 0 1 Y N N 30.398 174.767 328.037 2.873 -0.534 1.577 CAR L5K 10 L5K CAQ C8 C 0 1 Y N N 29.755 173.534 328.083 2.240 0.404 2.370 CAQ L5K 11 L5K CAP C9 C 0 1 Y N N 28.827 173.275 329.090 1.940 1.653 1.862 CAP L5K 12 L5K CAO C10 C 0 1 Y N N 28.522 174.230 330.066 2.269 1.968 0.549 CAO L5K 13 L5K NAN N2 N 0 1 N N N 27.601 173.893 330.999 1.959 3.229 0.034 NAN L5K 14 L5K SAM S1 S 0 1 N N N 27.400 174.568 332.497 0.466 3.891 0.306 SAM L5K 15 L5K OBB O3 O 0 1 N N N 27.119 176.009 332.351 0.236 3.802 1.705 OBB L5K 16 L5K OBC O4 O 0 1 N N N 26.214 173.922 333.156 0.435 5.118 -0.410 OBC L5K 17 L5K CAL C11 C 0 1 Y N N 28.784 174.350 333.502 -0.719 2.837 -0.461 CAL L5K 18 L5K CBD C12 C 0 1 Y N N 29.205 175.317 334.424 -1.359 1.867 0.281 CBD L5K 19 L5K CBE C13 C 0 1 Y N N 30.339 175.067 335.220 -2.294 1.037 -0.329 CBE L5K 20 L5K CBF C14 C 0 1 Y N N 31.035 175.785 336.212 -3.143 -0.073 0.144 CBF L5K 21 L5K CBG C15 C 0 1 Y N N 30.865 177.039 336.800 -3.321 -0.698 1.374 CBG L5K 22 L5K CAA C16 C 0 1 Y N N 31.753 177.460 337.790 -4.219 -1.738 1.489 CAA L5K 23 L5K CAB C17 C 0 1 Y N N 32.813 176.636 338.197 -4.942 -2.159 0.384 CAB L5K 24 L5K NAC N3 N 1 1 N N N 33.675 176.991 339.155 -5.903 -3.276 0.518 NAC L5K 25 L5K OAE O5 O 0 1 N N N 34.877 176.271 339.341 -6.057 -3.822 1.597 OAE L5K 26 L5K OAD O6 O -1 1 N N N 33.351 178.002 340.087 -6.541 -3.651 -0.449 OAD L5K 27 L5K CAF C18 C 0 1 Y N N 32.973 175.391 337.609 -4.773 -1.546 -0.840 CAF L5K 28 L5K CAG C19 C 0 1 Y N N 32.094 174.979 336.636 -3.872 -0.497 -0.975 CAG L5K 29 L5K OAH O7 O 0 1 Y N N 32.066 173.832 335.937 -3.517 0.266 -2.033 OAH L5K 30 L5K CAI C20 C 0 1 Y N N 31.017 173.848 335.073 -2.587 1.184 -1.692 CAI L5K 31 L5K CAJ C21 C 0 1 Y N N 30.578 172.896 334.166 -1.932 2.168 -2.423 CAJ L5K 32 L5K CAK C22 C 0 1 Y N N 29.461 173.153 333.382 -1.011 2.989 -1.807 CAK L5K 33 L5K H1 H1 H 0 1 N N N 31.189 181.156 328.286 5.671 -5.359 -0.624 H1 L5K 34 L5K H2 H2 H 0 1 N N N 30.331 180.167 327.057 5.667 -4.446 0.978 H2 L5K 35 L5K H3 H3 H 0 1 N N N 32.648 179.225 326.198 7.363 -2.805 0.046 H3 L5K 36 L5K H4 H4 H 0 1 N N N 33.506 180.214 327.428 7.366 -3.719 -1.556 H4 L5K 37 L5K H5 H5 H 0 1 N N N 31.737 178.565 330.235 4.469 -2.473 -2.539 H5 L5K 38 L5K H6 H6 H 0 1 N N N 30.898 177.359 329.899 3.670 -1.204 -1.490 H6 L5K 39 L5K H7 H7 H 0 1 N N N 28.959 176.214 330.750 3.160 1.270 -1.271 H7 L5K 40 L5K H8 H8 H 0 1 N N N 31.124 174.968 327.263 3.106 -1.509 1.977 H8 L5K 41 L5K H9 H9 H 0 1 N N N 29.974 172.780 327.341 1.980 0.160 3.389 H9 L5K 42 L5K H10 H10 H 0 1 N N N 28.332 172.315 329.118 1.445 2.384 2.484 H10 L5K 43 L5K H11 H11 H 0 1 N N N 26.719 174.012 330.543 2.620 3.717 -0.483 H11 L5K 44 L5K H12 H12 H 0 1 N N N 28.664 176.247 334.523 -1.135 1.751 1.331 H12 L5K 45 L5K H13 H13 H 0 1 N N N 30.052 177.679 336.491 -2.758 -0.370 2.235 H13 L5K 46 L5K H14 H14 H 0 1 N N N 31.623 178.430 338.248 -4.360 -2.226 2.442 H14 L5K 47 L5K H15 H15 H 0 1 N N N 33.785 174.747 337.914 -5.342 -1.883 -1.694 H15 L5K 48 L5K H16 H16 H 0 1 N N N 31.103 171.957 334.069 -2.148 2.292 -3.474 H16 L5K 49 L5K H17 H17 H 0 1 N N N 29.120 172.412 332.674 -0.508 3.754 -2.381 H17 L5K 50 # # 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 L5K OAV CAU DOUB N N 1 L5K CAY CAX SING N N 2 L5K CAY CAW SING N N 3 L5K CAX CAW SING N N 4 L5K CAU CAW SING N N 5 L5K CAU NAT SING N N 6 L5K CAR CAQ DOUB Y N 7 L5K CAR CAS SING Y N 8 L5K CAQ CAP SING Y N 9 L5K CAW OAZ SING N N 10 L5K CAS NAT SING N N 11 L5K CAS CBA DOUB Y N 12 L5K CAP CAO DOUB Y N 13 L5K CBA CAO SING Y N 14 L5K CAO NAN SING N N 15 L5K NAN SAM SING N N 16 L5K OBB SAM DOUB N N 17 L5K SAM OBC DOUB N N 18 L5K SAM CAL SING N N 19 L5K CAK CAL DOUB Y N 20 L5K CAK CAJ SING Y N 21 L5K CAL CBD SING Y N 22 L5K CAJ CAI DOUB Y N 23 L5K CBD CBE DOUB Y N 24 L5K CAI CBE SING Y N 25 L5K CAI OAH SING Y N 26 L5K CBE CBF SING Y N 27 L5K OAH CAG SING Y N 28 L5K CBF CAG DOUB Y N 29 L5K CBF CBG SING Y N 30 L5K CAG CAF SING Y N 31 L5K CBG CAA DOUB Y N 32 L5K CAF CAB DOUB Y N 33 L5K CAA CAB SING Y N 34 L5K CAB NAC SING N N 35 L5K NAC OAE DOUB N N 36 L5K NAC OAD SING N N 37 L5K CAX H1 SING N N 38 L5K CAX H2 SING N N 39 L5K CAY H3 SING N N 40 L5K CAY H4 SING N N 41 L5K OAZ H5 SING N N 42 L5K NAT H6 SING N N 43 L5K CBA H7 SING N N 44 L5K CAR H8 SING N N 45 L5K CAQ H9 SING N N 46 L5K CAP H10 SING N N 47 L5K NAN H11 SING N N 48 L5K CBD H12 SING N N 49 L5K CBG H13 SING N N 50 L5K CAA H14 SING N N 51 L5K CAF H15 SING N N 52 L5K CAJ H16 SING N N 53 L5K CAK H17 SING N N 54 # # 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 L5K InChI InChI 1.03 "InChI=1S/C22H17N3O7S/c26-21(22(27)8-9-22)23-13-2-1-3-14(10-13)24-33(30,31)16-5-7-19-18(12-16)17-6-4-15(25(28)29)11-20(17)32-19/h1-7,10-12,24,27H,8-9H2,(H,23,26)" L5K InChIKey InChI 1.03 FIPNFNFASWRACL-UHFFFAOYSA-N L5K SMILES_CANONICAL CACTVS 3.385 "OC1(CC1)C(=O)Nc2cccc(N[S](=O)(=O)c3ccc4oc5cc(ccc5c4c3)[N+]([O-])=O)c2" L5K SMILES CACTVS 3.385 "OC1(CC1)C(=O)Nc2cccc(N[S](=O)(=O)c3ccc4oc5cc(ccc5c4c3)[N+]([O-])=O)c2" L5K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NS(=O)(=O)c2ccc3c(c2)c4ccc(cc4o3)[N+](=O)[O-])NC(=O)C5(CC5)O" L5K SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NS(=O)(=O)c2ccc3c(c2)c4ccc(cc4o3)[N+](=O)[O-])NC(=O)C5(CC5)O" # _pdbx_chem_comp_identifier.comp_id L5K _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[3-[(7-nitrodibenzofuran-2-yl)sulfonylamino]phenyl]-1-oxidanyl-cyclopropane-1-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L5K "Create component" 2019-07-22 EBI L5K "Initial release" 2020-06-10 RCSB ##