data_OY0 # _chem_comp.id OY0 _chem_comp.name "(2S)-2-tert-butyl-N-(4-sulfamoylphenyl)pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H24 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 2010-09-30 _chem_comp.pdbx_modified_date 2011-08-05 _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 312.428 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OY0 _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 3OY0 _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 OY0 CAA CAA C 0 1 N N N -0.763 9.203 14.893 -6.131 2.533 0.213 CAA OY0 1 OY0 CAB CAB C 0 1 N N N -0.966 6.422 10.607 -4.166 -0.758 -1.764 CAB OY0 2 OY0 CAC CAC C 0 1 N N N -2.471 8.106 9.782 -5.108 -1.683 0.357 CAC OY0 3 OY0 CAD CAD C 0 1 N N N -3.333 5.895 10.297 -2.809 -2.331 -0.376 CAD OY0 4 OY0 NAE NAE N 0 1 N N N -5.337 -0.429 16.128 5.207 0.047 -1.685 NAE OY0 5 OY0 OAF OAF O 0 1 N N N -4.684 6.693 13.019 -1.417 0.897 -0.734 OAF OY0 6 OY0 OAG OAG O 0 1 N N N -7.316 1.206 16.632 5.588 -0.782 0.608 OAG OY0 7 OY0 OAH OAH O 0 1 N N N -5.382 1.219 18.121 5.155 1.645 0.195 OAH OY0 8 OY0 CAI CAI C 0 1 Y N N -3.091 3.255 14.858 1.375 -1.469 0.693 CAI OY0 9 OY0 CAJ CAJ C 0 1 Y N N -5.138 4.449 14.558 0.958 0.862 0.285 CAJ OY0 10 OY0 CAK CAK C 0 1 Y N N -3.751 2.280 15.599 2.725 -1.260 0.488 CAK OY0 11 OY0 CAL CAL C 0 1 Y N N -5.818 3.447 15.274 2.310 1.067 0.093 CAL OY0 12 OY0 CAM CAM C 0 1 N N N -1.630 8.119 14.354 -5.444 1.190 0.472 CAM OY0 13 OY0 CAN CAN C 0 1 N N N -1.435 7.754 12.918 -3.981 1.271 0.031 CAN OY0 14 OY0 NAO NAO N 0 1 N N N -2.938 5.307 13.604 -0.882 -0.616 0.797 NAO OY0 15 OY0 CAP CAP C 0 1 N N N -3.491 6.463 12.935 -1.786 0.123 0.124 CAP OY0 16 OY0 CAQ CAQ C 0 1 Y N N -3.753 4.363 14.354 0.486 -0.407 0.591 CAQ OY0 17 OY0 CAR CAR C 0 1 Y N N -5.115 2.341 15.807 3.192 0.007 0.189 CAR OY0 18 OY0 CAS CAS C 0 1 N N S -2.656 7.423 12.132 -3.253 -0.011 0.438 CAS OY0 19 OY0 CAT CAT C 0 1 N N N -2.354 6.951 10.723 -3.834 -1.196 -0.336 CAT OY0 20 OY0 SAU SAU S 0 1 N N N -5.858 1.013 16.743 4.915 0.269 -0.070 SAU OY0 21 OY0 HAA HAA H 0 1 N N N -1.005 9.374 15.952 -7.173 2.474 0.528 HAA OY0 22 OY0 HAAA HAAA H 0 0 N N N 0.293 8.908 14.801 -5.624 3.315 0.778 HAAA OY0 23 OY0 HAB HAB H 0 1 N N N -0.841 5.567 11.288 -4.896 0.051 -1.736 HAB OY0 24 OY0 HABA HABA H 0 0 N N N -0.783 6.096 9.572 -3.258 -0.411 -2.258 HABA OY0 25 OY0 HABB HABB H 0 0 N N N -0.249 7.212 10.875 -4.580 -1.602 -2.316 HABB OY0 26 OY0 HAC HAC H 0 1 N N N -3.486 8.525 9.839 -5.605 -2.421 -0.273 HAC OY0 27 OY0 HACA HACA H 0 0 N N N -1.739 8.879 10.058 -4.851 -2.135 1.314 HACA OY0 28 OY0 HACB HACB H 0 0 N N N -2.273 7.764 8.755 -5.777 -0.838 0.522 HACB OY0 29 OY0 HAD HAD H 0 1 N N N -4.357 6.287 10.383 -1.852 -1.944 -0.727 HAD OY0 30 OY0 HADA HADA H 0 0 N N N -3.136 5.612 9.252 -2.689 -2.746 0.625 HADA OY0 31 OY0 HADB HADB H 0 0 N N N -3.223 5.012 10.943 -3.157 -3.111 -1.054 HADB OY0 32 OY0 HNAE HNAE H 0 0 N N N -4.345 -0.498 16.233 5.825 -0.641 -1.976 HNAE OY0 33 OY0 HNAA HNAA H 0 0 N N N -5.777 -1.180 16.620 4.760 0.605 -2.340 HNAA OY0 34 OY0 HAI HAI H 0 1 N N N -2.033 3.145 14.670 1.011 -2.459 0.927 HAI OY0 35 OY0 HAJ HAJ H 0 1 N N N -5.687 5.291 14.162 0.269 1.691 0.209 HAJ OY0 36 OY0 HAK HAK H 0 1 N N N -3.187 1.461 16.019 3.416 -2.086 0.563 HAK OY0 37 OY0 HAL HAL H 0 1 N N N -6.886 3.523 15.418 2.679 2.057 -0.133 HAL OY0 38 OY0 HAM HAM H 0 1 N N N -1.427 7.216 14.948 -5.490 0.957 1.536 HAM OY0 39 OY0 HAN HAN H 0 1 N N N -0.961 8.617 12.428 -3.935 1.387 -1.052 HAN OY0 40 OY0 HANA HANA H 0 0 N N N -0.787 6.865 12.897 -3.505 2.128 0.508 HANA OY0 41 OY0 HNAO HNAO H 0 0 N N N -1.952 5.149 13.549 -1.180 -1.294 1.424 HNAO OY0 42 OY0 HAS HAS H 0 1 N N N -3.241 8.340 11.965 -3.382 -0.178 1.508 HAS OY0 43 OY0 H23 H23 H 0 1 N N N -0.936 10.128 14.324 -6.085 2.765 -0.851 H23 OY0 44 OY0 H24 H24 H 0 1 N N N -2.672 8.453 14.465 -5.951 0.408 -0.093 H24 OY0 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 OY0 CAA HAA SING N N 1 OY0 CAA HAAA SING N N 2 OY0 CAB CAT SING N N 3 OY0 CAB HAB SING N N 4 OY0 CAB HABA SING N N 5 OY0 CAB HABB SING N N 6 OY0 CAC CAT SING N N 7 OY0 CAC HAC SING N N 8 OY0 CAC HACA SING N N 9 OY0 CAC HACB SING N N 10 OY0 CAD CAT SING N N 11 OY0 CAD HAD SING N N 12 OY0 CAD HADA SING N N 13 OY0 CAD HADB SING N N 14 OY0 NAE SAU SING N N 15 OY0 NAE HNAE SING N N 16 OY0 NAE HNAA SING N N 17 OY0 OAG SAU DOUB N N 18 OY0 CAI CAK SING Y N 19 OY0 CAI HAI SING N N 20 OY0 CAJ CAL DOUB Y N 21 OY0 CAJ HAJ SING N N 22 OY0 CAK CAR DOUB Y N 23 OY0 CAK HAK SING N N 24 OY0 CAL CAR SING Y N 25 OY0 CAL HAL SING N N 26 OY0 CAM CAA SING N N 27 OY0 CAM HAM SING N N 28 OY0 CAN CAM SING N N 29 OY0 CAN HAN SING N N 30 OY0 CAN HANA SING N N 31 OY0 NAO CAQ SING N N 32 OY0 NAO HNAO SING N N 33 OY0 CAP OAF DOUB N N 34 OY0 CAP NAO SING N N 35 OY0 CAQ CAI DOUB Y N 36 OY0 CAQ CAJ SING Y N 37 OY0 CAR SAU SING N N 38 OY0 CAS CAN SING N N 39 OY0 CAS CAP SING N N 40 OY0 CAS HAS SING N N 41 OY0 CAT CAS SING N N 42 OY0 SAU OAH DOUB N N 43 OY0 CAA H23 SING N N 44 OY0 CAM H24 SING N N 45 # 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 OY0 SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccc(NC(=O)C(CCC)C(C)(C)C)cc1" OY0 SMILES_CANONICAL CACTVS 3.370 "CCC[C@H](C(=O)Nc1ccc(cc1)[S](N)(=O)=O)C(C)(C)C" OY0 SMILES CACTVS 3.370 "CCC[CH](C(=O)Nc1ccc(cc1)[S](N)(=O)=O)C(C)(C)C" OY0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCC[C@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N)C(C)(C)C" OY0 SMILES "OpenEye OEToolkits" 1.7.0 "CCCC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)C(C)(C)C" OY0 InChI InChI 1.03 "InChI=1S/C15H24N2O3S/c1-5-6-13(15(2,3)4)14(18)17-11-7-9-12(10-8-11)21(16,19)20/h7-10,13H,5-6H2,1-4H3,(H,17,18)(H2,16,19,20)/t13-/m1/s1" OY0 InChIKey InChI 1.03 WYSWMHFXVFMYFI-CYBMUJFWSA-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 OY0 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-tert-butyl-N-(4-sulfamoylphenyl)pentanamide" OY0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-tert-butyl-N-(4-sulfamoylphenyl)pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OY0 "Create component" 2010-09-30 RCSB OY0 "Modify aromatic_flag" 2011-06-04 RCSB OY0 "Modify descriptor" 2011-06-04 RCSB #