data_O8H # _chem_comp.id O8H _chem_comp.name "4-iodo-N-[(1-{2-oxo-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl}-1H-1,2,3-triazol-4-yl)methyl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 I N7 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-05 _chem_comp.pdbx_modified_date 2011-06-04 _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 639.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O8H _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 3O8H _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 O8H C07 C07 C 0 1 Y N N 28.054 82.168 7.452 6.637 0.805 -1.598 C07 O8H 1 O8H C05 C05 C 0 1 Y N N 27.235 82.997 8.218 7.429 -0.321 -1.475 C05 O8H 2 O8H C04 C04 C 0 1 Y N N 25.904 82.630 8.502 7.819 -0.758 -0.222 C04 O8H 3 O8H I01 I01 I 0 1 N N N 24.618 83.849 9.675 9.020 -2.465 -0.036 I01 O8H 4 O8H C02 C02 C 0 1 Y N N 25.382 81.430 8.025 7.416 -0.069 0.907 C02 O8H 5 O8H C10 C10 C 0 1 Y N N 26.203 80.600 7.268 6.624 1.057 0.783 C10 O8H 6 O8H C09 C09 C 0 1 Y N N 27.515 80.971 6.984 6.239 1.497 -0.470 C09 O8H 7 O8H S12 S12 S 0 1 N N N 28.469 79.903 6.028 5.229 2.932 -0.627 S12 O8H 8 O8H O13 O13 O 0 1 N N N 27.611 78.909 5.339 5.443 3.704 0.547 O13 O8H 9 O8H O16 O16 O 0 1 N N N 29.127 80.760 4.998 5.448 3.435 -1.938 O16 O8H 10 O8H N14 N14 N 0 1 N N N 29.592 79.108 6.972 3.652 2.430 -0.576 N14 O8H 11 O8H C17 C17 C 0 1 N N N 28.924 78.228 7.943 3.115 1.824 0.645 C17 O8H 12 O8H C20 C20 C 0 1 Y N N 29.939 77.625 8.917 1.610 1.796 0.573 C20 O8H 13 O8H C24 C24 C 0 1 Y N N 29.828 76.481 9.556 0.839 0.764 0.158 C24 O8H 14 O8H N21 N21 N 0 1 Y N N 31.094 78.137 9.324 0.774 2.784 0.911 N21 O8H 15 O8H N22 N22 N 0 1 Y N N 31.643 77.374 10.117 -0.435 2.391 0.714 N22 O8H 16 O8H N23 N23 N 0 1 Y N N 30.927 76.399 10.296 -0.443 1.186 0.263 N23 O8H 17 O8H C26 C26 C 0 1 N N N 31.263 75.263 11.159 -1.634 0.404 -0.076 C26 O8H 18 O8H C29 C29 C 0 1 N N N 32.075 74.245 10.347 -2.560 0.359 1.112 C29 O8H 19 O8H O31 O31 O 0 1 N N N 32.340 74.486 9.155 -2.255 0.925 2.140 O31 O8H 20 O8H N30 N30 N 0 1 N N N 32.469 73.074 10.920 -3.727 -0.310 1.032 N30 O8H 21 O8H C43 C43 C 0 1 N N N 33.268 72.113 10.107 -4.108 -1.005 -0.206 C43 O8H 22 O8H C40 C40 C 0 1 N N N 33.243 70.669 10.633 -5.499 -0.525 -0.633 C40 O8H 23 O8H C32 C32 C 0 1 N N N 32.140 72.799 12.371 -4.641 -0.362 2.181 C32 O8H 24 O8H C35 C35 C 0 1 N N N 32.243 71.306 12.775 -6.027 0.112 1.732 C35 O8H 25 O8H C38 C38 C 0 1 N N N 33.437 70.612 12.137 -6.480 -0.720 0.525 C38 O8H 26 O8H C46 C46 C 0 1 Y N N 33.482 69.173 12.607 -7.856 -0.280 0.097 C46 O8H 27 O8H N50 N50 N 0 1 Y N N 33.445 68.078 11.841 -8.934 -1.023 0.063 N50 O8H 28 O8H O47 O47 O 0 1 Y N N 33.582 68.812 13.917 -8.206 0.943 -0.314 O47 O8H 29 O8H N48 N48 N 0 1 Y N N 33.588 67.391 13.906 -9.388 0.968 -0.586 N48 O8H 30 O8H C49 C49 C 0 1 Y N N 33.500 66.983 12.632 -9.922 -0.211 -0.382 C49 O8H 31 O8H C51 C51 C 0 1 Y N N 33.444 65.645 12.200 -11.335 -0.583 -0.593 C51 O8H 32 O8H C52 C52 C 0 1 Y N N 33.662 65.160 10.983 -12.300 0.245 -1.043 C52 O8H 33 O8H C54 C54 C 0 1 Y N N 33.502 63.821 10.853 -13.546 -0.331 -1.160 C54 O8H 34 O8H C56 C56 C 0 1 Y N N 33.142 63.121 11.942 -13.610 -1.620 -0.810 C56 O8H 35 O8H S58 S58 S 0 1 Y N N 33.003 64.268 13.163 -12.020 -2.177 -0.305 S58 O8H 36 O8H H07 H07 H 0 1 N N N 29.074 82.445 7.229 6.333 1.147 -2.576 H07 O8H 37 O8H H05 H05 H 0 1 N N N 27.625 83.930 8.598 7.744 -0.859 -2.357 H05 O8H 38 O8H H02 H02 H 0 1 N N N 24.361 81.150 8.238 7.720 -0.411 1.885 H02 O8H 39 O8H H10 H10 H 0 1 N N N 25.820 79.661 6.898 6.309 1.595 1.665 H10 O8H 40 O8H HN14 HN14 H 0 0 N N N 30.182 78.556 6.383 3.083 2.538 -1.354 HN14 O8H 41 O8H H17 H17 H 0 1 N N N 28.187 78.814 8.511 3.494 0.807 0.742 H17 O8H 42 O8H H17A H17A H 0 0 N N N 28.419 77.414 7.402 3.427 2.411 1.509 H17A O8H 43 O8H H24 H24 H 0 1 N N N 29.021 75.766 9.493 1.178 -0.202 -0.186 H24 O8H 44 O8H H26 H26 H 0 1 N N N 31.858 75.612 12.016 -2.146 0.868 -0.919 H26 O8H 45 O8H H26A H26A H 0 0 N N N 30.340 74.791 11.526 -1.339 -0.610 -0.345 H26A O8H 46 O8H H43 H43 H 0 1 N N N 32.856 72.109 9.087 -3.386 -0.778 -0.989 H43 O8H 47 O8H H43A H43A H 0 0 N N N 34.313 72.456 10.109 -4.132 -2.080 -0.028 H43A O8H 48 O8H H40 H40 H 0 1 N N N 32.269 70.221 10.386 -5.453 0.531 -0.897 H40 O8H 49 O8H H40A H40A H 0 0 N N N 34.055 70.104 10.151 -5.834 -1.102 -1.495 H40A O8H 50 O8H H32 H32 H 0 1 N N N 32.848 73.367 12.992 -4.707 -1.386 2.549 H32 O8H 51 O8H H32A H32A H 0 0 N N N 31.106 73.128 12.552 -4.270 0.289 2.973 H32A O8H 52 O8H H35 H35 H 0 1 N N N 32.349 71.247 13.868 -6.736 -0.013 2.550 H35 O8H 53 O8H H35A H35A H 0 0 N N N 31.326 70.793 12.449 -5.977 1.164 1.451 H35A O8H 54 O8H H38 H38 H 0 1 N N N 34.382 71.100 12.417 -6.506 -1.773 0.805 H38 O8H 55 O8H H52 H52 H 0 1 N N N 33.947 65.790 10.154 -12.110 1.279 -1.292 H52 O8H 56 O8H H54 H54 H 0 1 N N N 33.659 63.331 9.903 -14.409 0.219 -1.507 H54 O8H 57 O8H H56 H56 H 0 1 N N N 32.978 62.056 12.016 -14.502 -2.228 -0.837 H56 O8H 58 # 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 O8H C09 C07 DOUB Y N 1 O8H C07 C05 SING Y N 2 O8H C07 H07 SING N N 3 O8H C05 C04 DOUB Y N 4 O8H C05 H05 SING N N 5 O8H C02 C04 SING Y N 6 O8H C04 I01 SING N N 7 O8H C10 C02 DOUB Y N 8 O8H C02 H02 SING N N 9 O8H C09 C10 SING Y N 10 O8H C10 H10 SING N N 11 O8H S12 C09 SING N N 12 O8H O16 S12 DOUB N N 13 O8H O13 S12 DOUB N N 14 O8H S12 N14 SING N N 15 O8H N14 C17 SING N N 16 O8H N14 HN14 SING N N 17 O8H C17 C20 SING N N 18 O8H C17 H17 SING N N 19 O8H C17 H17A SING N N 20 O8H C20 N21 SING Y N 21 O8H C20 C24 DOUB Y N 22 O8H C24 N23 SING Y N 23 O8H C24 H24 SING N N 24 O8H N21 N22 DOUB Y N 25 O8H N22 N23 SING Y N 26 O8H N23 C26 SING N N 27 O8H C29 C26 SING N N 28 O8H C26 H26 SING N N 29 O8H C26 H26A SING N N 30 O8H O31 C29 DOUB N N 31 O8H C29 N30 SING N N 32 O8H C43 N30 SING N N 33 O8H N30 C32 SING N N 34 O8H C43 C40 SING N N 35 O8H C43 H43 SING N N 36 O8H C43 H43A SING N N 37 O8H C40 C38 SING N N 38 O8H C40 H40 SING N N 39 O8H C40 H40A SING N N 40 O8H C32 C35 SING N N 41 O8H C32 H32 SING N N 42 O8H C32 H32A SING N N 43 O8H C38 C35 SING N N 44 O8H C35 H35 SING N N 45 O8H C35 H35A SING N N 46 O8H C38 C46 SING N N 47 O8H C38 H38 SING N N 48 O8H N50 C46 DOUB Y N 49 O8H C46 O47 SING Y N 50 O8H N50 C49 SING Y N 51 O8H N48 O47 SING Y N 52 O8H C49 N48 DOUB Y N 53 O8H C51 C49 SING Y N 54 O8H C52 C51 DOUB Y N 55 O8H C51 S58 SING Y N 56 O8H C54 C52 SING Y N 57 O8H C52 H52 SING N N 58 O8H C54 C56 DOUB Y N 59 O8H C54 H54 SING N N 60 O8H C56 S58 SING Y N 61 O8H C56 H56 SING N N 62 # 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 O8H SMILES ACDLabs 12.01 "Ic1ccc(cc1)S(=O)(=O)NCc2nnn(c2)CC(=O)N5CCC(c3onc(n3)c4sccc4)CC5" O8H SMILES_CANONICAL CACTVS 3.370 "Ic1ccc(cc1)[S](=O)(=O)NCc2cn(CC(=O)N3CCC(CC3)c4onc(n4)c5sccc5)nn2" O8H SMILES CACTVS 3.370 "Ic1ccc(cc1)[S](=O)(=O)NCc2cn(CC(=O)N3CCC(CC3)c4onc(n4)c5sccc5)nn2" O8H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)Cn4cc(nn4)CNS(=O)(=O)c5ccc(cc5)I" O8H SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)Cn4cc(nn4)CNS(=O)(=O)c5ccc(cc5)I" O8H InChI InChI 1.03 "InChI=1S/C22H22IN7O4S2/c23-16-3-5-18(6-4-16)36(32,33)24-12-17-13-30(28-26-17)14-20(31)29-9-7-15(8-10-29)22-25-21(27-34-22)19-2-1-11-35-19/h1-6,11,13,15,24H,7-10,12,14H2" O8H InChIKey InChI 1.03 WXICWMCKWJCJBV-UHFFFAOYSA-N # 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 O8H "SYSTEMATIC NAME" ACDLabs 12.01 "4-iodo-N-{[1-(2-oxo-2-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-1H-1,2,3-triazol-4-yl]methyl}benzenesulfonamide" O8H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-iodo-N-[[1-[2-oxo-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-1,2,3-triazol-4-yl]methyl]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 O8H "Create component" 2010-08-05 RCSB O8H "Modify synonyms" 2011-02-21 RCSB O8H "Modify aromatic_flag" 2011-06-04 RCSB O8H "Modify descriptor" 2011-06-04 RCSB #