data_LNZ # _chem_comp.id LNZ _chem_comp.name "5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-4-methoxy-2-methyl-N-(methylsulfonyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-21 _chem_comp.pdbx_modified_date 2016-03-25 _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 379.451 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LNZ _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 5HMZ _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 LNZ C1 C1 C 0 1 Y N N 18.104 62.365 10.439 -0.842 -0.248 -0.193 C1 LNZ 1 LNZ C2 C2 C 0 1 Y N N 17.902 62.483 11.814 -2.072 -0.885 -0.028 C2 LNZ 2 LNZ C3 C3 C 0 1 Y N N 17.751 61.330 12.605 -2.126 -2.274 0.113 C3 LNZ 3 LNZ C11 C4 C 0 1 Y N N 18.327 61.044 8.362 1.634 -0.336 -0.398 C11 LNZ 4 LNZ C15 C5 C 0 1 Y N N 18.778 60.417 6.033 3.985 0.547 -0.334 C15 LNZ 5 LNZ C16 C6 C 0 1 Y N N 18.089 61.558 6.123 3.211 1.058 -1.332 C16 LNZ 6 LNZ C17 C7 C 0 1 Y N N 17.825 61.932 7.447 1.926 0.573 -1.367 C17 LNZ 7 LNZ C18 C8 C 0 1 N N N 19.214 59.685 4.900 5.353 0.895 -0.090 C18 LNZ 8 LNZ C21 C9 C 0 1 N N N 19.094 66.075 14.401 -5.394 1.770 1.636 C21 LNZ 9 LNZ C23 C10 C 0 1 N N N 19.601 58.946 4.051 6.474 1.179 0.109 C23 LNZ 10 LNZ C24 C11 C 0 1 N N N 19.987 57.878 3.129 7.880 1.536 0.359 C24 LNZ 11 LNZ C4 C12 C 0 1 Y N N 17.845 60.088 11.981 -0.966 -3.019 0.089 C4 LNZ 12 LNZ C5 C13 C 0 1 Y N N 18.045 59.982 10.607 0.262 -2.396 -0.076 C5 LNZ 13 LNZ C6 C14 C 0 1 Y N N 18.167 61.124 9.816 0.327 -1.002 -0.224 C6 LNZ 14 LNZ C7 C15 C 0 1 N N N 17.930 63.873 12.352 -3.316 -0.091 -0.000 C7 LNZ 15 LNZ C8 C16 C 0 1 N N N 17.488 61.392 14.094 -3.455 -2.960 0.292 C8 LNZ 16 LNZ O9 O1 O 0 1 N N N 18.057 58.725 10.055 1.400 -3.134 -0.099 O9 LNZ 17 LNZ C10 C17 C 0 1 N N N 17.901 57.570 10.891 1.258 -4.548 0.052 C10 LNZ 18 LNZ O12 O2 O 0 1 N N N 16.915 64.362 12.845 -4.395 -0.652 0.029 O12 LNZ 19 LNZ N13 N1 N 0 1 N N N 19.129 64.543 12.257 -3.257 1.256 -0.007 N13 LNZ 20 LNZ S14 S1 S 0 1 Y N N 19.125 59.775 7.580 3.049 -0.604 0.610 S14 LNZ 21 LNZ S19 S2 S 0 1 N N N 19.369 66.067 12.699 -4.653 2.146 0.023 S19 LNZ 22 LNZ O20 O3 O 0 1 N N N 18.383 66.841 12.072 -5.440 1.600 -1.026 O20 LNZ 23 LNZ O22 O4 O 0 1 N N N 20.743 66.326 12.457 -4.209 3.495 -0.019 O22 LNZ 24 LNZ O25 O5 O 0 1 N N N 21.318 58.036 2.694 7.976 2.937 0.623 O25 LNZ 25 LNZ H1 H1 H 0 1 N N N 18.214 63.260 9.844 -0.797 0.826 -0.302 H1 LNZ 26 LNZ H2 H2 H 0 1 N N N 17.769 62.132 5.266 3.579 1.787 -2.040 H2 LNZ 27 LNZ H3 H3 H 0 1 N N N 17.283 62.826 7.718 1.205 0.889 -2.106 H3 LNZ 28 LNZ H4 H4 H 0 1 N N N 19.864 65.469 14.900 -4.707 2.064 2.429 H4 LNZ 29 LNZ H5 H5 H 0 1 N N N 19.141 67.108 14.775 -6.329 2.321 1.743 H5 LNZ 30 LNZ H6 H6 H 0 1 N N N 18.101 65.653 14.614 -5.592 0.701 1.704 H6 LNZ 31 LNZ H7 H7 H 0 1 N N N 19.319 57.900 2.255 8.249 0.978 1.219 H7 LNZ 32 LNZ H8 H8 H 0 1 N N N 19.890 56.909 3.641 8.479 1.290 -0.518 H8 LNZ 33 LNZ H9 H9 H 0 1 N N N 17.761 59.190 12.575 -1.014 -4.093 0.198 H9 LNZ 34 LNZ H10 H10 H 0 1 N N N 16.403 61.419 14.274 -3.917 -3.119 -0.682 H10 LNZ 35 LNZ H11 H11 H 0 1 N N N 17.918 60.504 14.580 -3.305 -3.921 0.785 H11 LNZ 36 LNZ H12 H12 H 0 1 N N N 17.951 62.298 14.511 -4.106 -2.336 0.905 H12 LNZ 37 LNZ H13 H13 H 0 1 N N N 17.937 56.661 10.272 0.787 -4.766 1.010 H13 LNZ 38 LNZ H14 H14 H 0 1 N N N 18.714 57.541 11.632 0.639 -4.940 -0.755 H14 LNZ 39 LNZ H15 H15 H 0 1 N N N 16.933 57.622 11.410 2.242 -5.017 0.016 H15 LNZ 40 LNZ H16 H16 H 0 1 N N N 19.910 64.042 11.884 -2.397 1.703 -0.031 H16 LNZ 41 LNZ H17 H17 H 0 1 N N N 21.543 57.331 2.098 8.877 3.244 0.797 H17 LNZ 42 # 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 LNZ O25 C24 SING N N 1 LNZ C24 C23 SING N N 2 LNZ C23 C18 TRIP N N 3 LNZ C18 C15 SING N N 4 LNZ C15 C16 DOUB Y N 5 LNZ C15 S14 SING Y N 6 LNZ C16 C17 SING Y N 7 LNZ C17 C11 DOUB Y N 8 LNZ S14 C11 SING Y N 9 LNZ C11 C6 SING N N 10 LNZ C6 C1 DOUB Y N 11 LNZ C6 C5 SING Y N 12 LNZ O9 C5 SING N N 13 LNZ O9 C10 SING N N 14 LNZ C1 C2 SING Y N 15 LNZ C5 C4 DOUB Y N 16 LNZ C2 C7 SING N N 17 LNZ C2 C3 DOUB Y N 18 LNZ C4 C3 SING Y N 19 LNZ O20 S19 DOUB N N 20 LNZ N13 C7 SING N N 21 LNZ N13 S19 SING N N 22 LNZ C7 O12 DOUB N N 23 LNZ O22 S19 DOUB N N 24 LNZ C3 C8 SING N N 25 LNZ S19 C21 SING N N 26 LNZ C1 H1 SING N N 27 LNZ C16 H2 SING N N 28 LNZ C17 H3 SING N N 29 LNZ C21 H4 SING N N 30 LNZ C21 H5 SING N N 31 LNZ C21 H6 SING N N 32 LNZ C24 H7 SING N N 33 LNZ C24 H8 SING N N 34 LNZ C4 H9 SING N N 35 LNZ C8 H10 SING N N 36 LNZ C8 H11 SING N N 37 LNZ C8 H12 SING N N 38 LNZ C10 H13 SING N N 39 LNZ C10 H14 SING N N 40 LNZ C10 H15 SING N N 41 LNZ N13 H16 SING N N 42 LNZ O25 H17 SING N N 43 # 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 LNZ SMILES ACDLabs 12.01 "c1c(C(=O)NS(C)(=O)=O)c(C)cc(c1c2ccc(s2)C#CCO)OC" LNZ InChI InChI 1.03 "InChI=1S/C17H17NO5S2/c1-11-9-15(23-2)14(10-13(11)17(20)18-25(3,21)22)16-7-6-12(24-16)5-4-8-19/h6-7,9-10,19H,8H2,1-3H3,(H,18,20)" LNZ InChIKey InChI 1.03 BQEHLOAHCIMXML-UHFFFAOYSA-N LNZ SMILES_CANONICAL CACTVS 3.385 "COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S](C)(=O)=O" LNZ SMILES CACTVS 3.385 "COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S](C)(=O)=O" LNZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc(c(cc1C(=O)NS(=O)(=O)C)c2ccc(s2)C#CCO)OC" LNZ SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cc(c(cc1C(=O)NS(=O)(=O)C)c2ccc(s2)C#CCO)OC" # 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 LNZ "SYSTEMATIC NAME" ACDLabs 12.01 "5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-(methylsulfonyl)benzamide" LNZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-methoxy-2-methyl-~{N}-methylsulfonyl-5-[5-(3-oxidanylprop-1-ynyl)thiophen-2-yl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LNZ "Create component" 2016-01-21 PDBJ LNZ "Initial release" 2016-03-30 RCSB #