data_79K # _chem_comp.id 79K _chem_comp.name Vercirnon _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 Cl N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-16 _chem_comp.pdbx_modified_date 2016-12-02 _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 444.931 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 79K _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 5LWE _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 79K O12 O1 O 0 1 N N N 175.848 75.773 56.398 0.669 0.616 3.146 O12 79K 1 79K O13 O2 O 0 1 N N N 175.468 78.094 56.334 0.287 2.803 1.997 O13 79K 2 79K O22 O3 O 0 1 N N N 176.350 77.456 50.435 -1.256 0.219 -2.335 O22 79K 3 79K C01 C1 C 0 1 N N N 168.033 77.078 56.347 6.471 1.665 -1.077 C01 79K 4 79K C02 C2 C 0 1 N N N 168.851 75.829 56.592 5.480 0.530 -1.339 C02 79K 5 79K C03 C3 C 0 1 N N N 168.320 74.764 55.656 5.108 0.509 -2.823 C03 79K 6 79K C04 C4 C 0 1 N N N 168.551 75.359 58.003 6.121 -0.806 -0.956 C04 79K 7 79K C05 C5 C 0 1 Y N N 170.368 76.081 56.408 4.238 0.747 -0.513 C05 79K 8 79K C06 C6 C 0 1 Y N N 171.291 75.045 56.438 3.486 1.893 -0.684 C06 79K 9 79K C07 C7 C 0 1 Y N N 172.685 75.279 56.272 2.347 2.093 0.074 C07 79K 10 79K C08 C8 C 0 1 Y N N 173.254 76.540 56.066 1.961 1.145 1.004 C08 79K 11 79K C09 C9 C 0 1 Y N N 172.301 77.564 56.045 2.714 -0.002 1.175 C09 79K 12 79K C10 C10 C 0 1 Y N N 170.904 77.352 56.210 3.849 -0.204 0.413 C10 79K 13 79K C15 C11 C 0 1 Y N N 175.491 75.616 53.239 -0.755 -0.614 0.826 C15 79K 14 79K C16 C12 C 0 1 Y N N 175.600 74.317 53.799 -0.215 -1.534 1.717 C16 79K 15 79K C17 C13 C 0 1 Y N N 175.694 73.143 53.019 -0.214 -2.878 1.408 C17 79K 16 79K C18 C14 C 0 1 Y N N 175.681 73.276 51.646 -0.749 -3.324 0.207 C18 79K 17 79K C19 C15 C 0 1 Y N N 175.576 74.540 51.064 -1.288 -2.428 -0.689 C19 79K 18 79K C20 C16 C 0 1 Y N N 175.483 75.737 51.837 -1.304 -1.062 -0.387 C20 79K 19 79K C21 C17 C 0 1 N N N 175.365 77.110 51.125 -1.879 -0.098 -1.341 C21 79K 20 79K C23 C18 C 0 1 Y N N 174.178 78.066 51.210 -3.216 0.484 -1.088 C23 79K 21 79K C24 C19 C 0 1 Y N N 173.992 79.263 50.512 -3.822 1.328 -2.026 C24 79K 22 79K C25 C20 C 0 1 Y N N 172.861 80.128 50.625 -5.069 1.849 -1.750 C25 79K 23 79K C27 C21 C 0 1 Y N N 171.951 78.668 52.192 -5.156 0.764 0.287 C27 79K 24 79K C28 C22 C 0 1 Y N N 173.093 77.819 52.058 -3.912 0.200 0.093 C28 79K 25 79K N14 N1 N 0 1 N N N 175.402 76.778 54.148 -0.758 0.739 1.136 N14 79K 26 79K N26 N2 N 1 1 Y N N 171.785 79.860 51.482 -5.689 1.560 -0.621 N26 79K 27 79K O29 O4 O -1 1 N N N 170.849 80.556 51.591 -6.968 2.118 -0.379 O29 79K 28 79K S11 S1 S 0 1 N N N 175.098 76.819 55.855 0.511 1.400 1.971 S11 79K 29 79K CL1 CL1 CL 0 0 N N N 175.800 71.778 50.605 -0.738 -5.019 -0.166 CL1 79K 30 79K H1 H1 H 0 1 N N N 168.385 77.883 57.009 7.369 1.508 -1.675 H1 79K 31 79K H2 H2 H 0 1 N N N 168.145 77.390 55.298 6.015 2.616 -1.351 H2 79K 32 79K H3 H3 H 0 1 N N N 166.973 76.869 56.556 6.736 1.680 -0.020 H3 79K 33 79K H4 H4 H 0 1 N N N 168.888 73.833 55.799 6.006 0.352 -3.421 H4 79K 34 79K H5 H5 H 0 1 N N N 167.257 74.582 55.873 4.401 -0.300 -3.009 H5 79K 35 79K H6 H6 H 0 1 N N N 168.429 75.103 54.615 4.651 1.461 -3.096 H6 79K 36 79K H7 H7 H 0 1 N N N 168.920 76.103 58.724 6.386 -0.791 0.102 H7 79K 37 79K H8 H8 H 0 1 N N N 167.465 75.237 58.125 5.414 -1.615 -1.142 H8 79K 38 79K H9 H9 H 0 1 N N N 169.051 74.396 58.183 7.019 -0.962 -1.553 H9 79K 39 79K H10 H10 H 0 1 N N N 170.942 74.034 56.591 3.787 2.634 -1.410 H10 79K 40 79K H11 H11 H 0 1 N N N 173.347 74.427 56.307 1.759 2.989 -0.060 H11 79K 41 79K H12 H12 H 0 1 N N N 172.647 78.576 55.895 2.412 -0.742 1.901 H12 79K 42 79K H13 H13 H 0 1 N N N 170.238 78.202 56.181 4.437 -1.100 0.546 H13 79K 43 79K H14 H14 H 0 1 N N N 175.612 74.221 54.875 0.203 -1.195 2.654 H14 79K 44 79K H15 H15 H 0 1 N N N 175.774 72.171 53.483 0.208 -3.588 2.104 H15 79K 45 79K H16 H16 H 0 1 N N N 175.565 74.616 49.987 -1.704 -2.780 -1.622 H16 79K 46 79K H17 H17 H 0 1 N N N 174.772 79.560 49.827 -3.320 1.569 -2.951 H17 79K 47 79K H18 H18 H 0 1 N N N 172.834 81.026 50.025 -5.545 2.501 -2.467 H18 79K 48 79K H19 H19 H 0 1 N N N 171.173 78.372 52.880 -5.702 0.551 1.195 H19 79K 49 79K H20 H20 H 0 1 N N N 173.120 76.920 52.656 -3.482 -0.450 0.840 H20 79K 50 79K H21 H21 H 0 1 N N N 176.282 77.242 54.043 -1.502 1.298 0.863 H21 79K 51 # 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 79K O22 C21 DOUB N N 1 79K C24 C25 DOUB Y N 2 79K C24 C23 SING Y N 3 79K CL1 C18 SING N N 4 79K C25 N26 SING Y N 5 79K C19 C18 DOUB Y N 6 79K C19 C20 SING Y N 7 79K C21 C23 SING N N 8 79K C21 C20 SING N N 9 79K C23 C28 DOUB Y N 10 79K N26 O29 SING N N 11 79K N26 C27 DOUB Y N 12 79K C18 C17 SING Y N 13 79K C20 C15 DOUB Y N 14 79K C28 C27 SING Y N 15 79K C17 C16 DOUB Y N 16 79K C15 C16 SING Y N 17 79K C15 N14 SING N N 18 79K N14 S11 SING N N 19 79K C03 C02 SING N N 20 79K S11 C08 SING N N 21 79K S11 O13 DOUB N N 22 79K S11 O12 DOUB N N 23 79K C09 C08 DOUB Y N 24 79K C09 C10 SING Y N 25 79K C08 C07 SING Y N 26 79K C10 C05 DOUB Y N 27 79K C07 C06 DOUB Y N 28 79K C01 C02 SING N N 29 79K C05 C06 SING Y N 30 79K C05 C02 SING N N 31 79K C02 C04 SING N N 32 79K C01 H1 SING N N 33 79K C01 H2 SING N N 34 79K C01 H3 SING N N 35 79K C03 H4 SING N N 36 79K C03 H5 SING N N 37 79K C03 H6 SING N N 38 79K C04 H7 SING N N 39 79K C04 H8 SING N N 40 79K C04 H9 SING N N 41 79K C06 H10 SING N N 42 79K C07 H11 SING N N 43 79K C09 H12 SING N N 44 79K C10 H13 SING N N 45 79K C16 H14 SING N N 46 79K C17 H15 SING N N 47 79K C19 H16 SING N N 48 79K C24 H17 SING N N 49 79K C25 H18 SING N N 50 79K C27 H19 SING N N 51 79K C28 H20 SING N N 52 79K N14 H21 SING N N 53 # 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 79K InChI InChI 1.03 "InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3" 79K InChIKey InChI 1.03 JRWROCIMSDXGOZ-UHFFFAOYSA-N 79K SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Cl)cc2C(=O)c3cc[n+]([O-])cc3" 79K SMILES CACTVS 3.385 "CC(C)(C)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Cl)cc2C(=O)c3cc[n+]([O-])cc3" 79K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)c3cc[n+](cc3)[O-])Cl" 79K SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)c3cc[n+](cc3)[O-])Cl" # 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 79K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-~{tert}-butyl-~{N}-[4-chloranyl-2-(1-oxidanidylpyridin-1-ium-4-yl)carbonyl-phenyl]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 79K "Create component" 2016-09-16 EBI 79K "Initial release" 2016-12-07 RCSB #