data_OR8 # _chem_comp.id OR8 _chem_comp.name "2-CHLORO-N-[[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]METHYL]-1,4-DIMETHYL-1H-PYRAZOLE-4-SULFONAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 Cl N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-15 _chem_comp.pdbx_modified_date 2014-09-05 _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 394.876 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OR8 _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 3ZR7 _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 OR8 CL CL CL 0 0 N N N 0.346 14.018 -23.469 -4.287 -2.337 0.266 CL OR8 1 OR8 C18 C18 C 0 1 Y N N 2.046 14.072 -23.047 -4.355 -0.743 -0.419 C18 OR8 2 OR8 N19 N19 N 0 1 Y N N 2.861 13.027 -23.252 -5.072 -0.371 -1.500 N19 OR8 3 OR8 C26 C26 C 0 1 N N N 2.485 11.708 -23.824 -5.932 -1.242 -2.305 C26 OR8 4 OR8 N20 N20 N 0 1 Y N N 4.143 13.365 -22.817 -4.848 0.994 -1.717 N20 OR8 5 OR8 C21 C21 C 0 1 Y N N 4.108 14.595 -22.372 -4.025 1.426 -0.796 C21 OR8 6 OR8 C24 C24 C 0 1 N N N 5.283 15.336 -21.809 -3.517 2.838 -0.656 C24 OR8 7 OR8 C15 C15 C 0 1 Y N N 2.792 15.074 -22.492 -3.702 0.352 0.040 C15 OR8 8 OR8 S14 S14 S 0 1 N N N 2.305 16.715 -22.037 -2.633 0.412 1.439 S14 OR8 9 OR8 O16 O16 O 0 1 N N N 2.918 16.943 -20.793 -2.622 1.763 1.878 O16 OR8 10 OR8 O17 O17 O 0 1 N N N 0.907 16.745 -22.284 -3.006 -0.674 2.276 O17 OR8 11 OR8 N13 N13 N 0 1 N N N 2.976 17.720 -23.173 -1.102 0.082 0.900 N13 OR8 12 OR8 C12 C12 C 0 1 N N N 2.406 17.873 -24.514 -0.435 1.006 -0.022 C12 OR8 13 OR8 C5 C5 C 0 1 Y N N 2.503 16.628 -25.379 1.038 0.692 -0.069 C5 OR8 14 OR8 C6 C6 C 0 1 Y N N 3.685 15.917 -25.533 1.520 -0.215 -0.995 C6 OR8 15 OR8 C1 C1 C 0 1 Y N N 3.709 14.796 -26.350 2.868 -0.507 -1.043 C1 OR8 16 OR8 C4 C4 C 0 1 Y N N 1.384 16.239 -26.099 1.904 1.316 0.810 C4 OR8 17 OR8 C3 C3 C 0 1 Y N N 1.396 15.145 -26.925 3.255 1.033 0.771 C3 OR8 18 OR8 C2 C2 C 0 1 Y N N 2.557 14.410 -27.054 3.744 0.116 -0.156 C2 OR8 19 OR8 C7 C7 C 0 1 Y N N 2.542 13.213 -27.925 5.195 -0.194 -0.203 C7 OR8 20 OR8 C11 C11 C 0 1 Y N N 1.585 12.211 -27.947 6.227 0.641 -0.526 C11 OR8 21 OR8 C22 C22 C 0 1 N N N 0.348 12.117 -27.068 6.126 2.094 -0.916 C22 OR8 22 OR8 O10 O10 O 0 1 Y N N 1.995 11.360 -28.867 7.346 -0.089 -0.427 O10 OR8 23 OR8 N9 N9 N 0 1 Y N N 3.064 11.742 -29.418 7.112 -1.227 -0.093 N9 OR8 24 OR8 C8 C8 C 0 1 Y N N 3.496 12.870 -28.901 5.840 -1.430 0.085 C8 OR8 25 OR8 C23 C23 C 0 1 N N N 4.724 13.691 -29.237 5.181 -2.717 0.507 C23 OR8 26 OR8 H261 H261 H 0 0 N N N 3.368 11.053 -23.848 -6.943 -1.231 -1.898 H261 OR8 27 OR8 H262 H262 H 0 0 N N N 1.704 11.248 -23.201 -5.951 -0.884 -3.334 H262 OR8 28 OR8 H263 H263 H 0 0 N N N 2.104 11.847 -24.847 -5.543 -2.260 -2.282 H263 OR8 29 OR8 H241 H241 H 0 0 N N N 6.171 14.687 -21.830 -4.193 3.405 -0.016 H241 OR8 30 OR8 H242 H242 H 0 0 N N N 5.473 16.236 -22.413 -2.522 2.824 -0.212 H242 OR8 31 OR8 H243 H243 H 0 0 N N N 5.068 15.630 -20.771 -3.470 3.306 -1.640 H243 OR8 32 OR8 H13 H13 H 0 1 N N N 2.984 18.634 -22.767 -0.647 -0.722 1.194 H13 OR8 33 OR8 H121 H121 H 0 0 N N N 1.344 18.138 -24.409 -0.862 0.896 -1.018 H121 OR8 34 OR8 H122 H122 H 0 0 N N N 2.939 18.689 -25.024 -0.577 2.030 0.324 H122 OR8 35 OR8 H6 H6 H 0 1 N N N 4.581 16.235 -25.020 0.840 -0.697 -1.682 H6 OR8 36 OR8 H4 H4 H 0 1 N N N 0.475 16.815 -26.006 1.523 2.027 1.529 H4 OR8 37 OR8 H1 H1 H 0 1 N N N 4.617 14.218 -26.445 3.243 -1.216 -1.766 H1 OR8 38 OR8 H3 H3 H 0 1 N N N 0.507 14.861 -27.469 3.930 1.522 1.457 H3 OR8 39 OR8 H221 H221 H 0 0 N N N -0.202 11.194 -27.305 6.191 2.715 -0.022 H221 OR8 40 OR8 H222 H222 H 0 0 N N N 0.650 12.102 -26.010 6.942 2.345 -1.594 H222 OR8 41 OR8 H223 H223 H 0 0 N N N -0.299 12.987 -27.252 5.172 2.271 -1.413 H223 OR8 42 OR8 H231 H231 H 0 0 N N N 5.284 13.199 -30.046 4.931 -3.304 -0.377 H231 OR8 43 OR8 H232 H232 H 0 0 N N N 4.416 14.695 -29.563 5.863 -3.285 1.139 H232 OR8 44 OR8 H233 H233 H 0 0 N N N 5.364 13.775 -28.346 4.271 -2.494 1.063 H233 OR8 45 # 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 OR8 CL C18 SING N N 1 OR8 C18 N19 SING Y N 2 OR8 C18 C15 DOUB Y N 3 OR8 N19 C26 SING N N 4 OR8 N19 N20 SING Y N 5 OR8 N20 C21 DOUB Y N 6 OR8 C21 C24 SING N N 7 OR8 C21 C15 SING Y N 8 OR8 C15 S14 SING N N 9 OR8 S14 O16 DOUB N N 10 OR8 S14 O17 DOUB N N 11 OR8 S14 N13 SING N N 12 OR8 N13 C12 SING N N 13 OR8 C12 C5 SING N N 14 OR8 C5 C6 SING Y N 15 OR8 C5 C4 DOUB Y N 16 OR8 C6 C1 DOUB Y N 17 OR8 C1 C2 SING Y N 18 OR8 C4 C3 SING Y N 19 OR8 C3 C2 DOUB Y N 20 OR8 C2 C7 SING N N 21 OR8 C7 C11 DOUB Y N 22 OR8 C7 C8 SING Y N 23 OR8 C11 C22 SING N N 24 OR8 C11 O10 SING Y N 25 OR8 O10 N9 SING Y N 26 OR8 N9 C8 DOUB Y N 27 OR8 C8 C23 SING N N 28 OR8 C26 H261 SING N N 29 OR8 C26 H262 SING N N 30 OR8 C26 H263 SING N N 31 OR8 C24 H241 SING N N 32 OR8 C24 H242 SING N N 33 OR8 C24 H243 SING N N 34 OR8 N13 H13 SING N N 35 OR8 C12 H121 SING N N 36 OR8 C12 H122 SING N N 37 OR8 C6 H6 SING N N 38 OR8 C4 H4 SING N N 39 OR8 C1 H1 SING N N 40 OR8 C3 H3 SING N N 41 OR8 C22 H221 SING N N 42 OR8 C22 H222 SING N N 43 OR8 C22 H223 SING N N 44 OR8 C23 H231 SING N N 45 OR8 C23 H232 SING N N 46 OR8 C23 H233 SING N N 47 # 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 OR8 SMILES ACDLabs 12.01 "Clc1n(nc(c1S(=O)(=O)NCc3ccc(c2c(onc2C)C)cc3)C)C" OR8 InChI InChI 1.03 "InChI=1S/C17H19ClN4O3S/c1-10-15(12(3)25-21-10)14-7-5-13(6-8-14)9-19-26(23,24)16-11(2)20-22(4)17(16)18/h5-8,19H,9H2,1-4H3" OR8 InChIKey InChI 1.03 XNTNHEPWXKNVBH-UHFFFAOYSA-N OR8 SMILES_CANONICAL CACTVS 3.385 "Cn1nc(C)c(c1Cl)[S](=O)(=O)NCc2ccc(cc2)c3c(C)onc3C" OR8 SMILES CACTVS 3.385 "Cn1nc(C)c(c1Cl)[S](=O)(=O)NCc2ccc(cc2)c3c(C)onc3C" OR8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(c(on1)C)c2ccc(cc2)CNS(=O)(=O)c3c(nn(c3Cl)C)C" OR8 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(c(on1)C)c2ccc(cc2)CNS(=O)(=O)c3c(nn(c3Cl)C)C" # 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 OR8 "SYSTEMATIC NAME" ACDLabs 12.01 "5-chloro-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)benzyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide" OR8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-chloranyl-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1,3-dimethyl-pyrazole-4-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OR8 "Create component" 2011-06-15 EBI OR8 "Modify descriptor" 2014-09-05 RCSB #