data_NV8 # _chem_comp.id NV8 _chem_comp.name "2-[1-(phenylsulfonyl)-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzoxazole" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-16 _chem_comp.pdbx_modified_date 2019-12-27 _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 397.491 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NV8 _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 6TQ4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 NV8 C01 C1 C 0 1 N N N 26.501 -4.480 224.501 3.909 -0.955 0.391 C01 NV8 1 NV8 C02 C2 C 0 1 Y N N 28.943 3.483 225.016 -3.965 -0.001 -0.720 C02 NV8 2 NV8 C03 C3 C 0 1 Y N N 28.646 4.788 225.388 -5.108 0.654 -1.181 C03 NV8 3 NV8 C04 C4 C 0 1 Y N N 29.674 5.547 225.931 -6.069 1.065 -0.283 C04 NV8 4 NV8 C05 C5 C 0 1 Y N N 30.951 5.033 226.096 -5.906 0.832 1.074 C05 NV8 5 NV8 C06 C6 C 0 1 Y N N 31.267 3.735 225.725 -4.780 0.185 1.543 C06 NV8 6 NV8 C07 C7 C 0 1 Y N N 30.231 2.989 225.185 -3.805 -0.235 0.654 C07 NV8 7 NV8 C08 C8 C 0 1 Y N N 29.091 -3.889 226.837 1.882 1.805 0.227 C08 NV8 8 NV8 C09 C9 C 0 1 Y N N 28.862 -5.251 226.994 1.301 2.181 -0.970 C09 NV8 9 NV8 C10 C10 C 0 1 Y N N 29.914 -6.089 227.326 1.624 3.397 -1.543 C10 NV8 10 NV8 C11 C11 C 0 1 Y N N 31.181 -5.556 227.490 2.526 4.237 -0.919 C11 NV8 11 NV8 C12 C12 C 0 1 N N N 26.980 -4.914 223.136 4.261 -2.444 0.145 C12 NV8 12 NV8 C13 C13 C 0 1 Y N N 31.405 -4.196 227.342 3.107 3.861 0.278 C13 NV8 13 NV8 C14 C14 C 0 1 Y N N 30.359 -3.358 227.012 2.785 2.645 0.851 C14 NV8 14 NV8 C15 C15 C 0 1 N N N 27.270 -3.613 222.423 3.233 -2.830 -0.952 C15 NV8 15 NV8 C16 C16 C 0 1 N N N 27.663 -2.551 223.474 1.988 -2.012 -0.558 C16 NV8 16 NV8 C17 C17 C 0 1 N N N 26.782 -1.322 223.260 1.024 -2.895 0.235 C17 NV8 17 NV8 C18 C18 C 0 1 N N N 27.241 -0.067 223.990 -0.238 -2.094 0.567 C18 NV8 18 NV8 C19 C19 C 0 1 N N N 29.543 -0.831 224.013 0.028 -0.732 -1.421 C19 NV8 19 NV8 C20 C20 C 0 1 N N N 29.143 -2.149 223.325 1.298 -1.488 -1.818 C20 NV8 20 NV8 C21 C21 C 0 1 Y N N 28.976 1.514 224.334 -2.075 -1.023 -0.423 C21 NV8 21 NV8 N01 N1 N 0 1 N N N 27.305 -3.258 224.744 2.440 -0.890 0.272 N01 NV8 22 NV8 N02 N2 N 0 1 N N N 28.642 0.301 223.825 -0.865 -1.630 -0.677 N02 NV8 23 NV8 N03 N3 N 0 1 Y N N 28.163 2.526 224.474 -2.862 -0.511 -1.334 N03 NV8 24 NV8 O01 O1 O 0 1 N N N 26.637 -3.310 227.258 1.849 0.345 2.326 O01 NV8 25 NV8 O02 O2 O 0 1 N N N 28.174 -1.470 226.551 0.139 -0.040 0.544 O02 NV8 26 NV8 O03 O3 O 0 1 Y N N 30.248 1.716 224.748 -2.622 -0.876 0.796 O03 NV8 27 NV8 S01 S1 S 0 1 N N N 27.717 -2.832 226.416 1.465 0.258 0.961 S01 NV8 28 NV8 H01 H1 H 0 1 N N N 25.425 -4.253 224.492 4.222 -0.652 1.390 H01 NV8 29 NV8 H02 H2 H 0 1 N N N 26.707 -5.250 225.259 4.379 -0.322 -0.361 H02 NV8 30 NV8 H09 H3 H 0 1 N N N 27.654 5.196 225.260 -5.239 0.839 -2.237 H09 NV8 31 NV8 H10 H4 H 0 1 N N N 29.474 6.564 226.233 -6.954 1.572 -0.638 H10 NV8 32 NV8 H11 H5 H 0 1 N N N 31.719 5.660 226.524 -6.665 1.159 1.769 H11 NV8 33 NV8 H12 H6 H 0 1 N N N 32.260 3.330 225.849 -4.660 0.007 2.601 H12 NV8 34 NV8 H13 H7 H 0 1 N N N 27.869 -5.654 226.858 0.596 1.524 -1.458 H13 NV8 35 NV8 H14 H8 H 0 1 N N N 29.747 -7.148 227.456 1.171 3.690 -2.478 H14 NV8 36 NV8 H15 H9 H 0 1 N N N 32.006 -6.208 227.736 2.779 5.187 -1.366 H15 NV8 37 NV8 H03 H10 H 0 1 N N N 26.200 -5.483 222.610 5.282 -2.547 -0.223 H03 NV8 38 NV8 H18 H11 H 0 1 N N N 27.890 -5.527 223.217 4.112 -3.036 1.048 H18 NV8 39 NV8 H16 H12 H 0 1 N N N 32.397 -3.793 227.485 3.812 4.517 0.766 H16 NV8 40 NV8 H17 H13 H 0 1 N N N 30.527 -2.298 226.891 3.239 2.351 1.786 H17 NV8 41 NV8 H19 H14 H 0 1 N N N 28.098 -3.756 221.713 3.591 -2.536 -1.938 H19 NV8 42 NV8 H20 H15 H 0 1 N N N 26.374 -3.281 221.878 3.018 -3.899 -0.920 H20 NV8 43 NV8 H22 H16 H 0 1 N N N 26.760 -1.101 222.183 0.755 -3.767 -0.362 H22 NV8 44 NV8 H21 H17 H 0 1 N N N 25.766 -1.566 223.605 1.503 -3.219 1.158 H21 NV8 45 NV8 H23 H18 H 0 1 N N N 26.629 0.773 223.629 -0.938 -2.728 1.112 H23 NV8 46 NV8 H04 H19 H 0 1 N N N 27.059 -0.219 225.064 0.029 -1.235 1.182 H04 NV8 47 NV8 H06 H20 H 0 1 N N N 29.614 -1.026 225.093 0.293 0.119 -0.793 H06 NV8 48 NV8 H05 H21 H 0 1 N N N 30.531 -0.539 223.628 -0.479 -0.377 -2.318 H05 NV8 49 NV8 H08 H22 H 0 1 N N N 29.758 -2.955 223.752 1.972 -0.816 -2.348 H08 NV8 50 NV8 H07 H23 H 0 1 N N N 29.361 -2.051 222.251 1.036 -2.326 -2.464 H07 NV8 51 # # 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 NV8 C15 C12 SING N N 1 NV8 C15 C16 SING N N 2 NV8 C12 C01 SING N N 3 NV8 C17 C16 SING N N 4 NV8 C17 C18 SING N N 5 NV8 C20 C16 SING N N 6 NV8 C20 C19 SING N N 7 NV8 C16 N01 SING N N 8 NV8 N02 C18 SING N N 9 NV8 N02 C19 SING N N 10 NV8 N02 C21 SING N N 11 NV8 C21 N03 DOUB Y N 12 NV8 C21 O03 SING Y N 13 NV8 N03 C02 SING Y N 14 NV8 C01 N01 SING N N 15 NV8 N01 S01 SING N N 16 NV8 O03 C07 SING Y N 17 NV8 C02 C07 DOUB Y N 18 NV8 C02 C03 SING Y N 19 NV8 C07 C06 SING Y N 20 NV8 C03 C04 DOUB Y N 21 NV8 C06 C05 DOUB Y N 22 NV8 C04 C05 SING Y N 23 NV8 S01 O02 DOUB N N 24 NV8 S01 C08 SING N N 25 NV8 S01 O01 DOUB N N 26 NV8 C08 C09 DOUB Y N 27 NV8 C08 C14 SING Y N 28 NV8 C09 C10 SING Y N 29 NV8 C14 C13 DOUB Y N 30 NV8 C10 C11 DOUB Y N 31 NV8 C13 C11 SING Y N 32 NV8 C01 H01 SING N N 33 NV8 C01 H02 SING N N 34 NV8 C03 H09 SING N N 35 NV8 C04 H10 SING N N 36 NV8 C05 H11 SING N N 37 NV8 C06 H12 SING N N 38 NV8 C09 H13 SING N N 39 NV8 C10 H14 SING N N 40 NV8 C11 H15 SING N N 41 NV8 C12 H03 SING N N 42 NV8 C12 H18 SING N N 43 NV8 C13 H16 SING N N 44 NV8 C14 H17 SING N N 45 NV8 C15 H19 SING N N 46 NV8 C15 H20 SING N N 47 NV8 C17 H22 SING N N 48 NV8 C17 H21 SING N N 49 NV8 C18 H23 SING N N 50 NV8 C18 H04 SING N N 51 NV8 C19 H06 SING N N 52 NV8 C19 H05 SING N N 53 NV8 C20 H08 SING N N 54 NV8 C20 H07 SING N N 55 # # 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 NV8 InChI InChI 1.03 "InChI=1S/C21H23N3O3S/c25-28(26,17-7-2-1-3-8-17)24-14-6-11-21(24)12-15-23(16-13-21)20-22-18-9-4-5-10-19(18)27-20/h1-5,7-10H,6,11-16H2" NV8 InChIKey InChI 1.03 KIKWLYIDCILHAP-UHFFFAOYSA-N NV8 SMILES_CANONICAL CACTVS 3.385 "O=[S](=O)(N1CCCC12CCN(CC2)c3oc4ccccc4n3)c5ccccc5" NV8 SMILES CACTVS 3.385 "O=[S](=O)(N1CCCC12CCN(CC2)c3oc4ccccc4n3)c5ccccc5" NV8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S(=O)(=O)N2CCCC23CCN(CC3)c4nc5ccccc5o4" NV8 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S(=O)(=O)N2CCCC23CCN(CC3)c4nc5ccccc5o4" # _pdbx_chem_comp_identifier.comp_id NV8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[1-(phenylsulfonyl)-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzoxazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NV8 "Create component" 2019-12-16 PDBE NV8 "Initial release" 2020-01-01 RCSB ##