data_5Y7 # _chem_comp.id 5Y7 _chem_comp.name "5-[5-chloranyl-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridin-3-yl]-1-methyl-3~{H}-2,1-benzothiazole 2,2-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H31 Cl N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-05 _chem_comp.pdbx_modified_date 2016-01-29 _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 491.046 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5Y7 _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 5HBH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5Y7 C1 C1 C 0 1 N N N 3.655 18.315 15.844 -2.907 6.285 0.373 C1 5Y7 1 5Y7 C3 C2 C 0 1 N N N 4.303 17.462 13.759 -3.506 4.327 -0.873 C3 5Y7 2 5Y7 C4 C3 C 0 1 N N N 4.824 16.278 12.937 -3.208 2.832 -1.001 C4 5Y7 3 5Y7 C6 C4 C 0 1 N N N 2.720 15.887 11.649 -5.097 2.220 0.399 C6 5Y7 4 5Y7 C7 C5 C 0 1 N N N 1.991 14.643 11.079 -5.487 0.881 1.074 C7 5Y7 5 5Y7 C8 C6 C 0 1 N N N 3.219 13.808 10.625 -4.519 -0.114 0.381 C8 5Y7 6 5Y7 C11 C7 C 0 1 N N N 6.183 13.263 10.118 -2.162 -1.082 -1.150 C11 5Y7 7 5Y7 C15 C8 C 0 1 Y N N 6.919 10.878 10.364 -0.690 -2.598 -0.104 C15 5Y7 8 5Y7 C16 C9 C 0 1 Y N N 7.875 10.250 11.208 -1.522 -3.712 -0.019 C16 5Y7 9 5Y7 C18 C10 C 0 1 Y N N 8.603 9.170 10.714 -0.965 -4.974 -0.079 C18 5Y7 10 5Y7 C21 C11 C 0 1 Y N N 6.745 10.323 9.051 0.691 -2.811 -0.250 C21 5Y7 11 5Y7 C23 C12 C 0 1 Y N N 4.381 10.715 8.137 2.758 -1.608 0.458 C23 5Y7 12 5Y7 C24 C13 C 0 1 Y N N 3.543 11.353 7.220 3.636 -0.537 0.371 C24 5Y7 13 5Y7 O28 O1 O 0 1 N N N 0.669 13.073 5.496 5.418 2.286 1.516 O28 5Y7 14 5Y7 C30 C14 C 0 1 N N N 3.360 13.352 4.058 4.237 2.722 -1.433 C30 5Y7 15 5Y7 C31 C15 C 0 1 Y N N 4.073 12.209 6.271 3.403 0.495 -0.515 C31 5Y7 16 5Y7 C32 C16 C 0 1 Y N N 5.462 12.436 6.259 2.251 0.429 -1.327 C32 5Y7 17 5Y7 C33 C17 C 0 1 Y N N 6.294 11.807 7.149 1.380 -0.626 -1.245 C33 5Y7 18 5Y7 O2 O2 O 0 1 N N N 3.889 17.130 15.077 -2.704 4.885 0.170 O2 5Y7 19 5Y7 N5 N1 N 0 1 N N N 3.827 15.303 12.435 -3.630 2.142 0.225 N5 5Y7 20 5Y7 C9 C18 C 0 1 N N N 4.336 14.147 11.649 -3.239 0.723 0.193 C9 5Y7 21 5Y7 C10 C19 C 0 1 N N N 5.672 14.432 10.956 -2.598 0.385 -1.152 C10 5Y7 22 5Y7 N12 N2 N 0 1 N N N 6.119 11.964 10.793 -1.213 -1.309 -0.052 N12 5Y7 23 5Y7 C13 C20 C 0 1 N N N 5.134 11.723 11.871 -1.834 -1.045 1.252 C13 5Y7 24 5Y7 C14 C21 C 0 1 N N N 4.604 12.974 12.585 -2.259 0.423 1.327 C14 5Y7 25 5Y7 CL CL1 CL 0 0 N N N 8.213 10.769 12.844 -3.238 -3.516 0.163 CL 5Y7 26 5Y7 N19 N3 N 0 1 Y N N 8.419 8.705 9.485 0.337 -5.139 -0.216 N19 5Y7 27 5Y7 C20 C22 C 0 1 Y N N 7.538 9.245 8.652 1.166 -4.117 -0.302 C20 5Y7 28 5Y7 C22 C23 C 0 1 Y N N 5.771 10.926 8.100 1.625 -1.663 -0.346 C22 5Y7 29 5Y7 C25 C24 C 0 1 N N N 2.029 11.273 7.038 4.910 -0.338 1.180 C25 5Y7 30 5Y7 S26 S1 S 0 1 N N N 1.799 12.942 6.349 5.535 1.256 0.543 S26 5Y7 31 5Y7 O27 O3 O 0 1 N N N 2.143 13.929 7.314 6.717 1.081 -0.226 O27 5Y7 32 5Y7 N29 N4 N 0 1 N N N 3.158 12.839 5.417 4.325 1.550 -0.559 N29 5Y7 33 5Y7 H1 H1 H 0 1 N N N 3.336 18.038 16.860 -2.664 6.824 -0.543 H1 5Y7 34 5Y7 H2 H2 H 0 1 N N N 4.582 18.905 15.899 -3.949 6.467 0.636 H2 5Y7 35 5Y7 H3 H3 H 0 1 N N N 2.867 18.914 15.363 -2.262 6.632 1.180 H3 5Y7 36 5Y7 H4 H4 H 0 1 N N N 5.106 18.210 13.830 -3.276 4.825 -1.815 H4 5Y7 37 5Y7 H5 H5 H 0 1 N N N 3.443 17.896 13.228 -4.560 4.469 -0.636 H5 5Y7 38 5Y7 H6 H6 H 0 1 N N N 5.351 16.690 12.064 -3.752 2.424 -1.853 H6 5Y7 39 5Y7 H7 H7 H 0 1 N N N 5.536 15.726 13.568 -2.138 2.686 -1.150 H7 5Y7 40 5Y7 H8 H8 H 0 1 N N N 3.105 16.523 10.839 -5.589 2.314 -0.569 H8 5Y7 41 5Y7 H9 H9 H 0 1 N N N 2.049 16.477 12.291 -5.359 3.060 1.043 H9 5Y7 42 5Y7 H10 H10 H 0 1 N N N 1.404 14.123 11.850 -5.306 0.918 2.148 H10 5Y7 43 5Y7 H11 H11 H 0 1 N N N 1.337 14.903 10.234 -6.526 0.626 0.863 H11 5Y7 44 5Y7 H12 H12 H 0 1 N N N 2.986 12.733 10.649 -4.326 -0.974 1.023 H12 5Y7 45 5Y7 H13 H13 H 0 1 N N N 3.527 14.094 9.608 -4.917 -0.432 -0.582 H13 5Y7 46 5Y7 H14 H14 H 0 1 N N N 5.577 13.205 9.202 -3.035 -1.720 -1.013 H14 5Y7 47 5Y7 H15 H15 H 0 1 N N N 7.232 13.462 9.852 -1.683 -1.321 -2.099 H15 5Y7 48 5Y7 H16 H16 H 0 1 N N N 9.338 8.698 11.349 -1.606 -5.841 -0.014 H16 5Y7 49 5Y7 H17 H17 H 0 1 N N N 3.959 10.055 8.880 2.959 -2.409 1.154 H17 5Y7 50 5Y7 H19 H19 H 0 1 N N N 2.440 13.845 3.711 3.341 2.650 -2.049 H19 5Y7 51 5Y7 H20 H20 H 0 1 N N N 4.187 14.078 4.059 4.189 3.626 -0.826 H20 5Y7 52 5Y7 H21 H21 H 0 1 N N N 3.605 12.518 3.384 5.117 2.763 -2.076 H21 5Y7 53 5Y7 H22 H22 H 0 1 N N N 5.881 13.119 5.535 2.050 1.227 -2.026 H22 5Y7 54 5Y7 H23 H23 H 0 1 N N N 7.357 11.993 7.115 0.504 -0.654 -1.876 H23 5Y7 55 5Y7 H25 H25 H 0 1 N N N 6.422 14.662 11.727 -1.729 1.023 -1.312 H25 5Y7 56 5Y7 H26 H26 H 0 1 N N N 5.544 15.303 10.297 -3.322 0.548 -1.951 H26 5Y7 57 5Y7 H27 H27 H 0 1 N N N 4.274 11.196 11.431 -2.709 -1.684 1.374 H27 5Y7 58 5Y7 H28 H28 H 0 1 N N N 5.611 11.080 12.626 -1.117 -1.257 2.045 H28 5Y7 59 5Y7 H29 H29 H 0 1 N N N 5.348 13.289 13.332 -1.382 1.062 1.228 H29 5Y7 60 5Y7 H30 H30 H 0 1 N N N 3.663 12.712 13.092 -2.742 0.614 2.286 H30 5Y7 61 5Y7 H31 H31 H 0 1 N N N 7.433 8.846 7.654 2.225 -4.296 -0.414 H31 5Y7 62 5Y7 H33 H33 H 0 1 N N N 1.731 10.482 6.334 4.686 -0.269 2.245 H33 5Y7 63 5Y7 H34 H34 H 0 1 N N N 1.497 11.134 7.991 5.622 -1.140 0.984 H34 5Y7 64 # 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 5Y7 C1 O2 SING N N 1 5Y7 C3 C4 SING N N 2 5Y7 C3 O2 SING N N 3 5Y7 C4 N5 SING N N 4 5Y7 C6 C7 SING N N 5 5Y7 C6 N5 SING N N 6 5Y7 C7 C8 SING N N 7 5Y7 C8 C9 SING N N 8 5Y7 C11 C10 SING N N 9 5Y7 C11 N12 SING N N 10 5Y7 C15 C16 DOUB Y N 11 5Y7 C15 C21 SING Y N 12 5Y7 C15 N12 SING N N 13 5Y7 C16 C18 SING Y N 14 5Y7 C16 CL SING N N 15 5Y7 C18 N19 DOUB Y N 16 5Y7 C21 C20 DOUB Y N 17 5Y7 C21 C22 SING N N 18 5Y7 C23 C24 SING Y N 19 5Y7 C23 C22 DOUB Y N 20 5Y7 C24 C31 DOUB Y N 21 5Y7 C24 C25 SING N N 22 5Y7 O28 S26 DOUB N N 23 5Y7 C30 N29 SING N N 24 5Y7 C31 C32 SING Y N 25 5Y7 C31 N29 SING N N 26 5Y7 C32 C33 DOUB Y N 27 5Y7 C33 C22 SING Y N 28 5Y7 N5 C9 SING N N 29 5Y7 C9 C10 SING N N 30 5Y7 C9 C14 SING N N 31 5Y7 N12 C13 SING N N 32 5Y7 C13 C14 SING N N 33 5Y7 N19 C20 SING Y N 34 5Y7 C25 S26 SING N N 35 5Y7 S26 O27 DOUB N N 36 5Y7 S26 N29 SING N N 37 5Y7 C1 H1 SING N N 38 5Y7 C1 H2 SING N N 39 5Y7 C1 H3 SING N N 40 5Y7 C3 H4 SING N N 41 5Y7 C3 H5 SING N N 42 5Y7 C4 H6 SING N N 43 5Y7 C4 H7 SING N N 44 5Y7 C6 H8 SING N N 45 5Y7 C6 H9 SING N N 46 5Y7 C7 H10 SING N N 47 5Y7 C7 H11 SING N N 48 5Y7 C8 H12 SING N N 49 5Y7 C8 H13 SING N N 50 5Y7 C11 H14 SING N N 51 5Y7 C11 H15 SING N N 52 5Y7 C18 H16 SING N N 53 5Y7 C23 H17 SING N N 54 5Y7 C30 H19 SING N N 55 5Y7 C30 H20 SING N N 56 5Y7 C30 H21 SING N N 57 5Y7 C32 H22 SING N N 58 5Y7 C33 H23 SING N N 59 5Y7 C10 H25 SING N N 60 5Y7 C10 H26 SING N N 61 5Y7 C13 H27 SING N N 62 5Y7 C13 H28 SING N N 63 5Y7 C14 H29 SING N N 64 5Y7 C14 H30 SING N N 65 5Y7 C20 H31 SING N N 66 5Y7 C25 H33 SING N N 67 5Y7 C25 H34 SING N N 68 # 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 5Y7 InChI InChI 1.03 "InChI=1S/C24H31ClN4O3S/c1-27-22-5-4-18(14-19(22)17-33(27,30)31)20-15-26-16-21(25)23(20)28-10-7-24(8-11-28)6-3-9-29(24)12-13-32-2/h4-5,14-16H,3,6-13,17H2,1-2H3" 5Y7 InChIKey InChI 1.03 GRKOQLWARQVTPO-UHFFFAOYSA-N 5Y7 SMILES_CANONICAL CACTVS 3.385 "COCCN1CCCC12CCN(CC2)c3c(Cl)cncc3c4ccc5N(C)[S](=O)(=O)Cc5c4" 5Y7 SMILES CACTVS 3.385 "COCCN1CCCC12CCN(CC2)c3c(Cl)cncc3c4ccc5N(C)[S](=O)(=O)Cc5c4" 5Y7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN1c2ccc(cc2CS1(=O)=O)c3cncc(c3N4CCC5(CCCN5CCOC)CC4)Cl" 5Y7 SMILES "OpenEye OEToolkits" 2.0.4 "CN1c2ccc(cc2CS1(=O)=O)c3cncc(c3N4CCC5(CCCN5CCOC)CC4)Cl" # 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 5Y7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-[5-chloranyl-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridin-3-yl]-1-methyl-3~{H}-2,1-benzothiazole 2,2-dioxide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5Y7 "Create component" 2016-01-05 EBI 5Y7 "Initial release" 2016-02-03 RCSB #