data_3O1 # _chem_comp.id 3O1 _chem_comp.name "tert-butyl 4-(4-sulfamoylphenoxy)butylcarbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H24 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "tert-butyl 6-(4-sulfamoylphenoxy)hexylcarbamate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-26 _chem_comp.pdbx_modified_date 2021-03-01 _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 344.426 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3O1 _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 4RFC _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 3O1 CAA CAA C 0 1 N N N 23.730 11.058 12.822 8.355 -0.273 -1.282 CAA 3O1 1 3O1 CAV CAV C 0 1 N N N 24.163 11.907 13.972 8.111 0.529 -0.002 CAV 3O1 2 3O1 CAB CAB C 0 1 N N N 24.741 13.182 13.448 8.370 -0.362 1.215 CAB 3O1 3 3O1 CAC CAC C 0 1 N N N 25.211 11.179 14.750 9.056 1.731 0.035 CAC 3O1 4 3O1 OAR OAR O 0 1 N N N 23.093 12.194 14.798 6.735 0.994 0.022 OAR 3O1 5 3O1 CAS CAS C 0 1 N N N 21.952 11.840 14.516 5.772 0.054 -0.005 CAS 3O1 6 3O1 OAE OAE O 0 1 N N N 20.994 12.806 14.316 6.072 -1.123 -0.049 OAE 3O1 7 3O1 NAP NAP N 0 1 N N N 21.524 10.518 14.874 4.474 0.418 0.015 NAP 3O1 8 3O1 CAN CAN C 0 1 N N N 20.268 10.211 14.257 3.426 -0.605 -0.015 CAN 3O1 9 3O1 CAL CAL C 0 1 N N N 19.565 8.952 14.648 2.053 0.071 0.017 CAL 3O1 10 3O1 CAM CAM C 0 1 N N N 19.324 7.887 13.634 0.958 -0.997 -0.015 CAM 3O1 11 3O1 CAO CAO C 0 1 N N N 18.918 6.524 14.097 -0.414 -0.322 0.017 CAO 3O1 12 3O1 OAQ OAQ O 0 1 N N N 17.616 6.128 13.904 -1.437 -1.319 -0.012 OAQ 3O1 13 3O1 CAT CAT C 0 1 Y N N 17.103 5.058 14.599 -2.724 -0.884 0.011 CAT 3O1 14 3O1 CAH CAH C 0 1 Y N N 15.781 5.063 15.023 -2.997 0.475 0.054 CAH 3O1 15 3O1 CAJ CAJ C 0 1 Y N N 15.260 3.990 15.724 -4.307 0.915 0.077 CAJ 3O1 16 3O1 CAU CAU C 0 1 Y N N 16.056 2.890 16.015 -5.344 0.002 0.057 CAU 3O1 17 3O1 SAW SAW S 0 1 N N N 15.396 1.519 16.918 -7.013 0.566 0.086 SAW 3O1 18 3O1 OAF OAF O 0 1 N N N 15.926 1.600 18.286 -7.790 -0.505 0.604 OAF 3O1 19 3O1 OAG OAG O 0 1 N N N 13.927 1.606 16.951 -6.989 1.861 0.670 OAG 3O1 20 3O1 NAD NAD N 0 1 N N N 15.906 0.124 16.248 -7.489 0.772 -1.487 NAD 3O1 21 3O1 CAK CAK C 0 1 Y N N 17.378 2.883 15.594 -5.075 -1.353 0.013 CAK 3O1 22 3O1 CAI CAI C 0 1 Y N N 17.896 3.956 14.890 -3.767 -1.798 -0.016 CAI 3O1 23 3O1 H1 H1 H 0 1 N N N 23.303 10.117 13.200 9.388 -0.623 -1.300 H1 3O1 24 3O1 H2 H2 H 0 1 N N N 22.970 11.595 12.235 7.681 -1.130 -1.308 H2 3O1 25 3O1 H3 H3 H 0 1 N N N 24.598 10.836 12.183 8.171 0.361 -2.149 H3 3O1 26 3O1 H4 H4 H 0 1 N N N 25.062 13.813 14.290 9.402 -0.711 1.197 H4 3O1 27 3O1 H5 H5 H 0 1 N N N 25.607 12.956 12.808 8.195 0.210 2.127 H5 3O1 28 3O1 H6 H6 H 0 1 N N N 23.979 13.715 12.860 7.696 -1.218 1.189 H6 3O1 29 3O1 H7 H7 H 0 1 N N N 25.535 11.799 15.599 8.872 2.365 -0.832 H7 3O1 30 3O1 H8 H8 H 0 1 N N N 24.797 10.231 15.125 8.882 2.302 0.947 H8 3O1 31 3O1 H9 H9 H 0 1 N N N 26.073 10.971 14.099 10.089 1.382 0.017 H9 3O1 32 3O1 H10 H10 H 0 1 N N N 22.032 9.897 15.471 4.235 1.357 0.050 H10 3O1 33 3O1 H11 H11 H 0 1 N N N 20.444 10.160 13.172 3.519 -1.194 -0.927 H11 3O1 34 3O1 H12 H12 H 0 1 N N N 19.586 11.045 14.479 3.530 -1.257 0.852 H12 3O1 35 3O1 H13 H13 H 0 1 N N N 18.580 9.247 15.039 1.960 0.660 0.929 H13 3O1 36 3O1 H14 H14 H 0 1 N N N 20.256 7.769 13.063 1.052 -1.587 -0.927 H14 3O1 37 3O1 H15 H15 H 0 1 N N N 19.559 5.799 13.574 -0.508 0.268 0.929 H15 3O1 38 3O1 H16 H16 H 0 1 N N N 19.116 6.476 15.178 -0.518 0.331 -0.850 H16 3O1 39 3O1 H17 H17 H 0 1 N N N 15.153 5.913 14.803 -2.187 1.189 0.071 H17 3O1 40 3O1 H18 H18 H 0 1 N N N 14.229 4.008 16.046 -4.520 1.974 0.111 H18 3O1 41 3O1 H19 H19 H 0 1 N N N 15.532 -0.649 16.760 -8.420 0.650 -1.732 H19 3O1 42 3O1 H20 H20 H 0 1 N N N 15.595 0.077 15.299 -6.837 1.014 -2.163 H20 3O1 43 3O1 H21 H21 H 0 1 N N N 18.007 2.034 15.817 -5.887 -2.065 -0.004 H21 3O1 44 3O1 H22 H22 H 0 1 N N N 18.926 3.936 14.564 -3.557 -2.857 -0.054 H22 3O1 45 3O1 H23 H23 H 0 1 N N N 20.158 8.495 15.454 1.949 0.723 -0.850 H23 3O1 46 3O1 H24 H24 H 0 1 N N N 18.529 8.251 12.967 1.062 -1.650 0.852 H24 3O1 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 3O1 CAA CAV SING N N 1 3O1 CAB CAV SING N N 2 3O1 CAM CAO SING N N 3 3O1 CAM CAL SING N N 4 3O1 OAQ CAO SING N N 5 3O1 OAQ CAT SING N N 6 3O1 CAV CAC SING N N 7 3O1 CAV OAR SING N N 8 3O1 CAN CAL SING N N 9 3O1 CAN NAP SING N N 10 3O1 OAE CAS DOUB N N 11 3O1 CAS OAR SING N N 12 3O1 CAS NAP SING N N 13 3O1 CAT CAI DOUB Y N 14 3O1 CAT CAH SING Y N 15 3O1 CAI CAK SING Y N 16 3O1 CAH CAJ DOUB Y N 17 3O1 CAK CAU DOUB Y N 18 3O1 CAJ CAU SING Y N 19 3O1 CAU SAW SING N N 20 3O1 NAD SAW SING N N 21 3O1 SAW OAG DOUB N N 22 3O1 SAW OAF DOUB N N 23 3O1 CAA H1 SING N N 24 3O1 CAA H2 SING N N 25 3O1 CAA H3 SING N N 26 3O1 CAB H4 SING N N 27 3O1 CAB H5 SING N N 28 3O1 CAB H6 SING N N 29 3O1 CAC H7 SING N N 30 3O1 CAC H8 SING N N 31 3O1 CAC H9 SING N N 32 3O1 NAP H10 SING N N 33 3O1 CAN H11 SING N N 34 3O1 CAN H12 SING N N 35 3O1 CAL H13 SING N N 36 3O1 CAM H14 SING N N 37 3O1 CAO H15 SING N N 38 3O1 CAO H16 SING N N 39 3O1 CAH H17 SING N N 40 3O1 CAJ H18 SING N N 41 3O1 NAD H19 SING N N 42 3O1 NAD H20 SING N N 43 3O1 CAK H21 SING N N 44 3O1 CAI H22 SING N N 45 3O1 CAL H23 SING N N 46 3O1 CAM H24 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 3O1 SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccc(OCCCCNC(=O)OC(C)(C)C)cc1" 3O1 InChI InChI 1.03 "InChI=1S/C15H24N2O5S/c1-15(2,3)22-14(18)17-10-4-5-11-21-12-6-8-13(9-7-12)23(16,19)20/h6-9H,4-5,10-11H2,1-3H3,(H,17,18)(H2,16,19,20)" 3O1 InChIKey InChI 1.03 ULDQAZFJSXNRJO-UHFFFAOYSA-N 3O1 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)[S](N)(=O)=O" 3O1 SMILES CACTVS 3.385 "CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)[S](N)(=O)=O" 3O1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)S(=O)(=O)N" 3O1 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)S(=O)(=O)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 3O1 "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [4-(4-sulfamoylphenoxy)butyl]carbamate" 3O1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "tert-butyl N-[4-(4-sulfamoylphenoxy)butyl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3O1 "Create component" 2014-09-26 RCSB 3O1 "Modify name" 2014-12-04 RCSB 3O1 "Initial release" 2015-04-15 RCSB 3O1 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3O1 _pdbx_chem_comp_synonyms.name "tert-butyl 6-(4-sulfamoylphenoxy)hexylcarbamate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##