data_ORC # _chem_comp.id ORC _chem_comp.name "(R)-N-[1-[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]ETHYL]-3,5-DIMETHYLISOXAZOLE-4-SULFONAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N3 O4 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 375.442 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ORC _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 3ZRB _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 ORC O13 O13 O 0 1 N N N 15.876 9.238 22.299 -2.722 0.871 -1.981 O13 ORC 1 ORC S10 S10 S 0 1 N N N 16.539 8.985 23.523 -2.919 1.153 -0.602 S10 ORC 2 ORC O11 O11 O 0 1 N N N 17.604 8.053 23.607 -3.279 2.439 -0.116 O11 ORC 3 ORC C12 C12 C 0 1 Y N N 15.338 8.546 24.731 -4.166 0.042 -0.040 C12 ORC 4 ORC C17 C17 C 0 1 Y N N 15.635 8.138 26.046 -5.030 0.192 1.069 C17 ORC 5 ORC C19 C19 C 0 1 N N N 17.026 7.953 26.597 -5.075 1.354 2.028 C19 ORC 6 ORC N16 N16 N 0 1 Y N N 14.487 7.950 26.652 -5.780 -0.871 1.097 N16 ORC 7 ORC O15 O15 O 0 1 Y N N 13.552 8.182 25.910 -5.511 -1.630 0.195 O15 ORC 8 ORC C14 C14 C 0 1 Y N N 13.973 8.574 24.695 -4.522 -1.151 -0.573 C14 ORC 9 ORC C18 C18 C 0 1 N N N 13.085 8.960 23.542 -3.924 -1.810 -1.789 C18 ORC 10 ORC N8 N8 N 0 1 N N N 17.197 10.438 23.981 -1.512 0.740 0.166 N8 ORC 11 ORC C7 C7 C 0 1 N N R 16.299 11.603 24.076 -0.889 -0.560 -0.096 C7 ORC 12 ORC C9 C9 C 0 1 N N N 17.178 12.826 24.333 -1.336 -1.563 0.969 C9 ORC 13 ORC C5 C5 C 0 1 Y N N 15.297 11.538 25.201 0.611 -0.416 -0.052 C5 ORC 14 ORC C6 C6 C 0 1 Y N N 13.973 11.881 24.967 1.395 -1.090 -0.970 C6 ORC 15 ORC C1 C1 C 0 1 Y N N 13.054 11.825 26.007 2.769 -0.962 -0.935 C1 ORC 16 ORC C4 C4 C 0 1 Y N N 15.688 11.166 26.483 1.198 0.395 0.903 C4 ORC 17 ORC C3 C3 C 0 1 Y N N 14.777 11.108 27.522 2.571 0.531 0.947 C3 ORC 18 ORC C2 C2 C 0 1 Y N N 13.440 11.424 27.292 3.365 -0.151 0.028 C2 ORC 19 ORC C20 C20 C 0 1 Y N N 12.440 11.406 28.404 4.843 -0.010 0.072 C20 ORC 20 ORC C24 C24 C 0 1 Y N N 12.539 11.993 29.640 5.590 1.111 -0.154 C24 ORC 21 ORC C26 C26 C 0 1 N N N 13.700 12.759 30.217 5.078 2.484 -0.505 C26 ORC 22 ORC O23 O23 O 0 1 Y N N 11.373 11.770 30.259 6.870 0.745 -0.001 O23 ORC 23 ORC N22 N22 N 0 1 Y N N 10.614 11.132 29.568 6.972 -0.426 0.281 N22 ORC 24 ORC C21 C21 C 0 1 Y N N 11.127 10.844 28.417 5.813 -1.009 0.365 C21 ORC 25 ORC C25 C25 C 0 1 N N N 10.432 10.069 27.330 5.550 -2.454 0.701 C25 ORC 26 ORC H8 H8 H 0 1 N N N 17.611 10.307 24.882 -1.100 1.359 0.789 H8 ORC 27 ORC H191 H191 H 0 0 N N N 16.965 7.617 27.643 -5.774 2.103 1.659 H191 ORC 28 ORC H192 H192 H 0 0 N N N 17.559 7.198 26.000 -5.400 1.004 3.008 H192 ORC 29 ORC H193 H193 H 0 0 N N N 17.569 8.908 26.550 -4.081 1.794 2.112 H193 ORC 30 ORC H181 H181 H 0 0 N N N 12.031 8.873 23.845 -3.089 -2.442 -1.485 H181 ORC 31 ORC H182 H182 H 0 0 N N N 13.297 9.999 23.248 -4.681 -2.420 -2.281 H182 ORC 32 ORC H183 H183 H 0 0 N N N 13.278 8.291 22.690 -3.568 -1.045 -2.479 H183 ORC 33 ORC H7 H7 H 0 1 N N N 15.766 11.739 23.123 -1.191 -0.916 -1.081 H7 ORC 34 ORC H91C H91C H 0 0 N N N 16.546 13.723 24.411 -2.421 -1.667 0.937 H91C ORC 35 ORC H92C H92C H 0 0 N N N 17.734 12.687 25.272 -0.872 -2.530 0.774 H92C ORC 36 ORC H93C H93C H 0 0 N N N 17.887 12.949 23.501 -1.034 -1.207 1.954 H93C ORC 37 ORC H6 H6 H 0 1 N N N 13.659 12.190 23.981 0.931 -1.718 -1.717 H6 ORC 38 ORC H4 H4 H 0 1 N N N 16.722 10.918 26.671 0.581 0.922 1.615 H4 ORC 39 ORC H1 H1 H 0 1 N N N 12.025 12.095 25.822 3.380 -1.490 -1.652 H1 ORC 40 ORC H3 H3 H 0 1 N N N 15.102 10.818 28.510 3.028 1.164 1.693 H3 ORC 41 ORC H261 H261 H 0 0 N N N 13.443 13.109 31.228 4.903 3.051 0.409 H261 ORC 42 ORC H262 H262 H 0 0 N N N 14.582 12.104 30.269 5.816 3.001 -1.118 H262 ORC 43 ORC H263 H263 H 0 0 N N N 13.923 13.624 29.576 4.145 2.392 -1.061 H263 ORC 44 ORC H251 H251 H 0 0 N N N 9.424 9.787 27.667 5.539 -3.044 -0.215 H251 ORC 45 ORC H252 H252 H 0 0 N N N 10.356 10.692 26.427 6.336 -2.822 1.361 H252 ORC 46 ORC H253 H253 H 0 0 N N N 11.009 9.161 27.101 4.585 -2.541 1.201 H253 ORC 47 # 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 ORC O13 S10 DOUB N N 1 ORC S10 O11 DOUB N N 2 ORC S10 C12 SING N N 3 ORC S10 N8 SING N N 4 ORC C12 C17 SING Y N 5 ORC C12 C14 DOUB Y N 6 ORC C17 C19 SING N N 7 ORC C17 N16 DOUB Y N 8 ORC N16 O15 SING Y N 9 ORC O15 C14 SING Y N 10 ORC C14 C18 SING N N 11 ORC N8 C7 SING N N 12 ORC C7 C9 SING N N 13 ORC C7 C5 SING N N 14 ORC C5 C6 SING Y N 15 ORC C5 C4 DOUB Y N 16 ORC C6 C1 DOUB Y N 17 ORC C1 C2 SING Y N 18 ORC C4 C3 SING Y N 19 ORC C3 C2 DOUB Y N 20 ORC C2 C20 SING N N 21 ORC C20 C24 DOUB Y N 22 ORC C20 C21 SING Y N 23 ORC C24 C26 SING N N 24 ORC C24 O23 SING Y N 25 ORC O23 N22 SING Y N 26 ORC N22 C21 DOUB Y N 27 ORC C21 C25 SING N N 28 ORC N8 H8 SING N N 29 ORC C19 H191 SING N N 30 ORC C19 H192 SING N N 31 ORC C19 H193 SING N N 32 ORC C18 H181 SING N N 33 ORC C18 H182 SING N N 34 ORC C18 H183 SING N N 35 ORC C7 H7 SING N N 36 ORC C9 H91C SING N N 37 ORC C9 H92C SING N N 38 ORC C9 H93C SING N N 39 ORC C6 H6 SING N N 40 ORC C4 H4 SING N N 41 ORC C1 H1 SING N N 42 ORC C3 H3 SING N N 43 ORC C26 H261 SING N N 44 ORC C26 H262 SING N N 45 ORC C26 H263 SING N N 46 ORC C25 H251 SING N N 47 ORC C25 H252 SING N N 48 ORC C25 H253 SING N N 49 # 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 ORC SMILES ACDLabs 12.01 "O=S(=O)(c1c(onc1C)C)NC(c3ccc(c2c(onc2C)C)cc3)C" ORC InChI InChI 1.03 "InChI=1S/C18H21N3O4S/c1-10(21-26(22,23)18-12(3)20-25-14(18)5)15-6-8-16(9-7-15)17-11(2)19-24-13(17)4/h6-10,21H,1-5H3/t10-/m1/s1" ORC InChIKey InChI 1.03 QXPXDFCURRGQGI-SNVBAGLBSA-N ORC SMILES_CANONICAL CACTVS 3.385 "C[C@@H](N[S](=O)(=O)c1c(C)onc1C)c2ccc(cc2)c3c(C)onc3C" ORC SMILES CACTVS 3.385 "C[CH](N[S](=O)(=O)c1c(C)onc1C)c2ccc(cc2)c3c(C)onc3C" ORC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(c(on1)C)c2ccc(cc2)[C@@H](C)NS(=O)(=O)c3c(noc3C)C" ORC SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(c(on1)C)c2ccc(cc2)C(C)NS(=O)(=O)c3c(noc3C)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 ORC "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(1R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide" ORC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(1R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-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 ORC "Create component" 2011-06-15 EBI ORC "Modify descriptor" 2014-09-05 RCSB #