data_BOW # _chem_comp.id BOW _chem_comp.name "octyl sulfamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H19 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "n-Octyl sulfamate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-20 _chem_comp.pdbx_modified_date 2020-06-17 _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 209.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BOW _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 3IBI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 BOW C1 C1 C 0 1 N N N -4.658 1.951 14.493 1.285 -0.182 0.081 C1 BOW 1 BOW N1 N1 N 0 1 N N N -5.271 -0.554 16.061 4.014 -0.795 -1.347 N1 BOW 2 BOW O1 O1 O 0 1 N N N -7.046 1.117 16.282 3.604 -1.006 1.078 O1 BOW 3 BOW S1 S1 S 0 1 N N N -5.706 0.847 16.652 3.754 -0.002 0.084 S1 BOW 4 BOW C2 C2 C 0 1 N N N -5.398 3.177 13.977 -0.009 0.625 -0.045 C2 BOW 5 BOW O2 O2 O 0 1 N N N -5.365 0.883 18.028 4.734 1.024 0.157 O2 BOW 6 BOW C3 C3 C 0 1 N N N -4.803 4.494 14.415 -1.210 -0.316 0.071 C3 BOW 7 BOW O3 O3 O 0 1 N N N -4.789 1.939 15.959 2.407 0.697 -0.028 O3 BOW 8 BOW C4 C4 C 0 1 N N N -3.688 4.999 13.530 -2.504 0.491 -0.054 C4 BOW 9 BOW C5 C5 C 0 1 N N N -2.881 6.103 14.158 -3.705 -0.450 0.062 C5 BOW 10 BOW C6 C6 C 0 1 N N N -2.179 6.996 13.163 -4.999 0.357 -0.064 C6 BOW 11 BOW C7 C7 C 0 1 N N N -1.089 7.871 13.756 -6.200 -0.584 0.052 C7 BOW 12 BOW C8 C8 C 0 1 N N N -1.553 8.846 14.809 -7.494 0.223 -0.073 C8 BOW 13 BOW H1 H1 H 0 1 N N N -5.096 1.037 14.066 1.308 -0.683 1.048 H1 BOW 14 BOW H1A H1A H 0 1 N N N -3.597 2.002 14.208 1.328 -0.926 -0.715 H1A BOW 15 BOW HN1 HN1 H 0 1 N N N -4.325 -0.747 16.321 4.130 -1.758 -1.353 HN1 BOW 16 BOW HN1A HN1A H 0 0 N N N -5.869 -1.269 16.424 4.051 -0.297 -2.178 HN1A BOW 17 BOW H2 H2 H 0 1 N N N -5.377 3.146 12.878 -0.052 1.369 0.750 H2 BOW 18 BOW H2A H2A H 0 1 N N N -6.431 3.131 14.353 -0.032 1.126 -1.013 H2A BOW 19 BOW H3 H3 H 0 1 N N N -5.606 5.246 14.409 -1.167 -1.060 -0.724 H3 BOW 20 BOW H3A H3A H 0 1 N N N -4.396 4.360 15.428 -1.187 -0.817 1.039 H3A BOW 21 BOW H4 H4 H 0 1 N N N -3.012 4.158 13.316 -2.547 1.235 0.741 H4 BOW 22 BOW H4A H4A H 0 1 N N N -4.134 5.385 12.602 -2.527 0.992 -1.022 H4A BOW 23 BOW H5 H5 H 0 1 N N N -3.565 6.728 14.751 -3.662 -1.194 -0.733 H5 BOW 24 BOW H5A H5A H 0 1 N N N -2.115 5.641 14.799 -3.681 -0.951 1.030 H5A BOW 25 BOW H6 H6 H 0 1 N N N -1.715 6.351 12.402 -5.042 1.101 0.732 H6 BOW 26 BOW H6A H6A H 0 1 N N N -2.934 7.658 12.715 -5.022 0.858 -1.032 H6A BOW 27 BOW H7 H7 H 0 1 N N N -0.345 7.207 14.221 -6.157 -1.328 -0.743 H7 BOW 28 BOW H7A H7A H 0 1 N N N -0.646 8.453 12.935 -6.176 -1.085 1.020 H7A BOW 29 BOW H8 H8 H 0 1 N N N -0.694 9.429 15.173 -8.349 -0.447 0.010 H8 BOW 30 BOW H8A H8A H 0 1 N N N -2.300 9.526 14.375 -7.536 0.967 0.722 H8A BOW 31 BOW H8B H8B H 0 1 N N N -2.003 8.294 15.647 -7.517 0.724 -1.041 H8B BOW 32 # # 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 BOW C1 C2 SING N N 1 BOW C1 O3 SING N N 2 BOW N1 S1 SING N N 3 BOW O1 S1 DOUB N N 4 BOW S1 O2 DOUB N N 5 BOW S1 O3 SING N N 6 BOW C2 C3 SING N N 7 BOW C3 C4 SING N N 8 BOW C4 C5 SING N N 9 BOW C5 C6 SING N N 10 BOW C6 C7 SING N N 11 BOW C7 C8 SING N N 12 BOW C1 H1 SING N N 13 BOW C1 H1A SING N N 14 BOW N1 HN1 SING N N 15 BOW N1 HN1A SING N N 16 BOW C2 H2 SING N N 17 BOW C2 H2A SING N N 18 BOW C3 H3 SING N N 19 BOW C3 H3A SING N N 20 BOW C4 H4 SING N N 21 BOW C4 H4A SING N N 22 BOW C5 H5 SING N N 23 BOW C5 H5A SING N N 24 BOW C6 H6 SING N N 25 BOW C6 H6A SING N N 26 BOW C7 H7 SING N N 27 BOW C7 H7A SING N N 28 BOW C8 H8 SING N N 29 BOW C8 H8A SING N N 30 BOW C8 H8B SING N N 31 # # 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 BOW SMILES ACDLabs 11.02 "O=S(=O)(OCCCCCCCC)N" BOW SMILES_CANONICAL CACTVS 3.352 "CCCCCCCCO[S](N)(=O)=O" BOW SMILES CACTVS 3.352 "CCCCCCCCO[S](N)(=O)=O" BOW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCCOS(=O)(=O)N" BOW SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCCOS(=O)(=O)N" BOW InChI InChI 1.03 "InChI=1S/C8H19NO3S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H2,9,10,11)" BOW InChIKey InChI 1.03 ZXWAFSSPWCHAJT-UHFFFAOYSA-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 BOW "SYSTEMATIC NAME" ACDLabs 11.02 "octyl sulfamate" BOW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "octyl sulfamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BOW "Create component" 2009-07-20 PDBJ BOW "Modify descriptor" 2011-06-04 RCSB BOW "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BOW _pdbx_chem_comp_synonyms.name "n-Octyl sulfamate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##