data_IBK # _chem_comp.id IBK _chem_comp.name "N-isobutyl-2-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methoxy}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-31 _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 294.369 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IBK _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 4B8U _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 IBK CAA CAA C 0 1 N N N -24.873 54.870 13.917 7.497 1.996 -0.339 CAA IBK 1 IBK CAB CAB C 0 1 N N N -26.665 56.134 15.194 7.100 -0.014 1.091 CAB IBK 2 IBK OAC OAC O 0 1 N N N -25.388 54.279 10.720 2.514 0.873 -0.111 OAC IBK 3 IBK CAD CAD C 0 1 Y N N -35.457 53.861 9.758 -6.316 1.326 0.088 CAD IBK 4 IBK CAE CAE C 0 1 Y N N -36.234 52.779 9.931 -5.596 2.453 0.079 CAE IBK 5 IBK CAF CAF C 0 1 Y N N -34.144 53.622 9.619 -5.581 0.161 0.064 CAF IBK 6 IBK CAG CAG C 0 1 Y N N -31.456 52.670 9.749 -1.863 -0.579 -0.024 CAG IBK 7 IBK CAH CAH C 0 1 N N N -27.028 55.608 12.790 5.205 1.018 -0.169 CAH IBK 8 IBK CAI CAI C 0 1 N N N -26.778 52.333 10.783 2.302 -1.477 -0.120 CAI IBK 9 IBK CAJ CAJ C 0 1 N N N -28.979 52.934 9.758 0.063 -2.333 -0.077 CAJ IBK 10 IBK NAK NAK N 0 1 Y N N -30.471 50.864 8.949 -2.425 -2.681 -0.024 NAK IBK 11 IBK NAL NAL N 0 1 N N N -27.081 54.206 12.302 4.438 -0.230 -0.160 NAL IBK 12 IBK OAM OAM O 0 1 N N N -27.719 52.287 9.669 0.905 -1.178 -0.088 OAM IBK 13 IBK OAN OAN O 0 1 Y N N -32.053 50.675 8.969 -3.458 -2.053 0.003 OAN IBK 14 IBK SAO SAO S 0 1 Y N N -35.268 51.420 9.920 -3.881 2.069 0.038 SAO IBK 15 IBK CAP CAP C 0 1 N N N -26.407 53.760 11.202 3.091 -0.193 -0.130 CAP IBK 16 IBK CAQ CAQ C 0 1 Y N N -30.284 52.091 9.456 -1.380 -1.901 -0.042 CAQ IBK 17 IBK CAR CAR C 0 1 Y N N -32.510 51.879 9.538 -3.227 -0.727 0.006 CAR IBK 18 IBK CAS CAS C 0 1 Y N N -33.796 52.318 9.689 -4.232 0.346 0.035 CAS IBK 19 IBK CAT CAT C 0 1 N N N -25.967 55.931 13.834 6.700 0.697 -0.204 CAT IBK 20 IBK HAA HAA H 0 1 N N N -24.399 54.753 12.931 8.563 1.768 -0.364 HAA IBK 21 IBK HAAA HAAA H 0 0 N N N -24.117 55.180 14.653 7.213 2.503 -1.261 HAAA IBK 22 IBK HAAB HAAB H 0 0 N N N -25.315 53.912 14.227 7.284 2.644 0.512 HAAB IBK 23 IBK HAB HAB H 0 1 N N N -27.445 56.904 15.095 6.532 -0.939 1.187 HAB IBK 24 IBK HABA HABA H 0 0 N N N -27.123 55.187 15.516 8.165 -0.242 1.066 HABA IBK 25 IBK HABB HABB H 0 0 N N N -25.925 56.456 15.941 6.887 0.634 1.941 HABB IBK 26 IBK HAD HAD H 0 1 N N N -35.864 54.861 9.732 -7.395 1.328 0.116 HAD IBK 27 IBK HAE HAE H 0 1 N N N -37.307 52.788 10.056 -6.008 3.451 0.095 HAE IBK 28 IBK HAF HAF H 0 1 N N N -33.422 54.410 9.463 -6.037 -0.818 0.068 HAF IBK 29 IBK HAG HAG H 0 1 N N N -31.540 53.681 10.121 -1.292 0.338 -0.027 HAG IBK 30 IBK HAH HAH H 0 1 N N N -26.848 56.257 11.920 4.938 1.602 -1.050 HAH IBK 31 IBK HAHA HAHA H 0 0 N N N -28.009 55.846 13.228 4.977 1.591 0.730 HAHA IBK 32 IBK HAI HAI H 0 1 N N N -27.232 51.822 11.645 2.569 -2.061 0.760 HAI IBK 33 IBK HAIA HAIA H 0 0 N N N -25.859 51.806 10.486 2.530 -2.050 -1.019 HAIA IBK 34 IBK HAJ HAJ H 0 1 N N N -29.073 53.322 10.783 0.245 -2.923 -0.975 HAJ IBK 35 IBK HAJA HAJA H 0 0 N N N -28.964 53.774 9.048 0.284 -2.934 0.805 HAJA IBK 36 IBK HNAL HNAL H 0 0 N N N -27.643 53.552 12.808 4.899 -1.083 -0.175 HNAL IBK 37 IBK HAT HAT H 0 1 N N N -25.494 56.884 13.554 6.913 0.050 -1.054 HAT IBK 38 # 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 IBK CAA CAT SING N N 1 IBK CAB CAT SING N N 2 IBK OAC CAP DOUB N N 3 IBK CAD CAE DOUB Y N 4 IBK CAD CAF SING Y N 5 IBK CAE SAO SING Y N 6 IBK CAF CAS DOUB Y N 7 IBK CAG CAQ SING Y N 8 IBK CAG CAR DOUB Y N 9 IBK CAH NAL SING N N 10 IBK CAH CAT SING N N 11 IBK CAI OAM SING N N 12 IBK CAI CAP SING N N 13 IBK CAJ OAM SING N N 14 IBK CAJ CAQ SING N N 15 IBK NAK OAN SING Y N 16 IBK NAK CAQ DOUB Y N 17 IBK NAL CAP SING N N 18 IBK OAN CAR SING Y N 19 IBK SAO CAS SING Y N 20 IBK CAR CAS SING N N 21 IBK CAA HAA SING N N 22 IBK CAA HAAA SING N N 23 IBK CAA HAAB SING N N 24 IBK CAB HAB SING N N 25 IBK CAB HABA SING N N 26 IBK CAB HABB SING N N 27 IBK CAD HAD SING N N 28 IBK CAE HAE SING N N 29 IBK CAF HAF SING N N 30 IBK CAG HAG SING N N 31 IBK CAH HAH SING N N 32 IBK CAH HAHA SING N N 33 IBK CAI HAI SING N N 34 IBK CAI HAIA SING N N 35 IBK CAJ HAJ SING N N 36 IBK CAJ HAJA SING N N 37 IBK NAL HNAL SING N N 38 IBK CAT HAT SING N N 39 # 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 IBK SMILES ACDLabs 12.01 "O=C(NCC(C)C)COCc2noc(c1sccc1)c2" IBK InChI InChI 1.03 "InChI=1S/C14H18N2O3S/c1-10(2)7-15-14(17)9-18-8-11-6-12(19-16-11)13-4-3-5-20-13/h3-6,10H,7-9H2,1-2H3,(H,15,17)" IBK InChIKey InChI 1.03 UJFGIBAYRIRNOV-UHFFFAOYSA-N IBK SMILES_CANONICAL CACTVS 3.385 "CC(C)CNC(=O)COCc1cc(on1)c2sccc2" IBK SMILES CACTVS 3.385 "CC(C)CNC(=O)COCc1cc(on1)c2sccc2" IBK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)CNC(=O)COCc1cc(on1)c2cccs2" IBK SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)CNC(=O)COCc1cc(on1)c2cccs2" # 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 IBK "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-methylpropyl)-2-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methoxy}acetamide" IBK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(2-methylpropyl)-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IBK "Create component" 2012-08-31 EBI IBK "Initial release" 2012-09-21 RCSB IBK "Modify descriptor" 2014-09-05 RCSB #