data_FWM # _chem_comp.id FWM _chem_comp.name "2-cyclohexyl-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H27 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 2018-04-23 _chem_comp.pdbx_modified_date 2019-04-26 _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 401.522 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FWM _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 6D4V _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 FWM C15 C1 C 0 1 N N N 134.220 15.494 4.480 1.003 2.118 0.530 C15 FWM 1 FWM C20 C2 C 0 1 Y N N 129.735 18.462 3.897 -3.824 -0.787 0.029 C20 FWM 2 FWM C21 C3 C 0 1 Y N N 131.000 19.123 3.846 -3.026 -1.559 -0.836 C21 FWM 3 FWM C22 C4 C 0 1 Y N N 131.200 20.196 2.949 -3.227 -2.905 -0.883 C22 FWM 4 FWM C24 C5 C 0 1 Y N N 128.961 19.970 2.129 -4.929 -2.846 0.687 C24 FWM 5 FWM C26 C6 C 0 1 Y N N 127.433 18.226 3.067 -5.615 -0.705 1.678 C26 FWM 6 FWM C28 C7 C 0 1 Y N N 128.227 16.748 4.822 -4.484 1.296 0.991 C28 FWM 7 FWM O01 O1 O 0 1 N N N 134.687 12.106 3.672 3.441 1.181 1.255 O01 FWM 8 FWM C02 C8 C 0 1 N N N 134.897 13.274 3.738 2.954 0.664 0.271 C02 FWM 9 FWM C03 C9 C 0 1 N N N 136.171 13.922 3.115 3.703 -0.422 -0.458 C03 FWM 10 FWM C04 C10 C 0 1 N N N 136.171 13.827 1.602 5.038 -0.680 0.243 C04 FWM 11 FWM C05 C11 C 0 1 N N N 134.801 14.206 1.063 5.743 -1.865 -0.420 C05 FWM 12 FWM C06 C12 C 0 1 N N N 134.741 14.321 -0.460 7.078 -2.122 0.281 C06 FWM 13 FWM C07 C13 C 0 1 N N N 136.124 14.226 -1.123 7.961 -0.878 0.171 C07 FWM 14 FWM C08 C14 C 0 1 N N N 137.140 15.082 -0.407 7.256 0.307 0.835 C08 FWM 15 FWM C09 C15 C 0 1 N N N 137.330 14.676 1.052 5.921 0.565 0.133 C09 FWM 16 FWM N10 N1 N 0 1 N N N 133.979 14.087 4.402 1.744 1.061 -0.170 N10 FWM 17 FWM C11 C16 C 0 1 N N N 132.827 13.523 4.964 1.143 0.443 -1.361 C11 FWM 18 FWM C12 C17 C 0 1 N N N 131.627 14.409 5.106 -0.243 -0.096 -0.986 C12 FWM 19 FWM N13 N2 N 0 1 N N N 131.902 15.848 5.093 -0.985 0.961 -0.285 N13 FWM 20 FWM C14 C18 C 0 1 N N N 133.261 16.214 5.345 -0.383 1.579 0.905 C14 FWM 21 FWM S16 S1 S 0 1 N N N 130.781 16.813 5.936 -2.472 1.449 -0.827 S16 FWM 22 FWM O17 O2 O 0 1 N N N 131.491 17.900 6.571 -2.587 2.826 -0.497 O17 FWM 23 FWM O18 O3 O 0 1 N N N 130.180 16.088 7.058 -2.597 0.954 -2.153 O18 FWM 24 FWM C19 C19 C 0 1 Y N N 129.482 17.388 4.798 -3.681 0.604 0.136 C19 FWM 25 FWM N23 N3 N 0 1 Y N N 130.197 20.600 2.116 -4.149 -3.502 -0.141 N23 FWM 26 FWM C25 C20 C 0 1 Y N N 128.728 18.887 3.042 -4.806 -1.452 0.808 C25 FWM 27 FWM C27 C21 C 0 1 Y N N 127.199 17.182 3.933 -5.452 0.645 1.753 C27 FWM 28 FWM H1 H1 H 0 1 N N N 135.233 15.651 4.879 1.540 2.405 1.434 H1 FWM 29 FWM H2 H2 H 0 1 N N N 134.156 15.914 3.465 0.893 2.985 -0.121 H2 FWM 30 FWM H3 H3 H 0 1 N N N 131.803 18.803 4.493 -2.270 -1.093 -1.450 H3 FWM 31 FWM H4 H4 H 0 1 N N N 132.154 20.701 2.922 -2.618 -3.503 -1.545 H4 FWM 32 FWM H5 H5 H 0 1 N N N 128.179 20.292 1.457 -5.663 -3.377 1.274 H5 FWM 33 FWM H6 H6 H 0 1 N N N 126.649 18.557 2.401 -6.371 -1.196 2.274 H6 FWM 34 FWM H7 H7 H 0 1 N N N 128.044 15.935 5.509 -4.374 2.367 1.074 H7 FWM 35 FWM H8 H8 H 0 1 N N N 137.060 13.404 3.504 3.110 -1.336 -0.457 H8 FWM 36 FWM H9 H9 H 0 1 N N N 136.209 14.982 3.405 3.888 -0.109 -1.486 H9 FWM 37 FWM H10 H10 H 0 1 N N N 136.365 12.779 1.328 4.859 -0.906 1.294 H10 FWM 38 FWM H11 H11 H 0 1 N N N 134.516 15.177 1.494 5.114 -2.751 -0.342 H11 FWM 39 FWM H12 H12 H 0 1 N N N 134.080 13.438 1.380 5.922 -1.638 -1.471 H12 FWM 40 FWM H13 H13 H 0 1 N N N 134.293 15.291 -0.721 6.898 -2.349 1.332 H13 FWM 41 FWM H14 H14 H 0 1 N N N 134.109 13.509 -0.848 7.580 -2.967 -0.192 H14 FWM 42 FWM H15 H15 H 0 1 N N N 136.460 13.179 -1.101 8.912 -1.061 0.671 H15 FWM 43 FWM H16 H16 H 0 1 N N N 136.044 14.564 -2.167 8.140 -0.651 -0.880 H16 FWM 44 FWM H17 H17 H 0 1 N N N 138.105 14.991 -0.926 7.077 0.081 1.886 H17 FWM 45 FWM H18 H18 H 0 1 N N N 136.804 16.129 -0.440 7.885 1.194 0.756 H18 FWM 46 FWM H19 H19 H 0 1 N N N 138.259 14.094 1.134 6.101 0.791 -0.918 H19 FWM 47 FWM H20 H20 H 0 1 N N N 137.414 15.589 1.660 5.419 1.409 0.606 H20 FWM 48 FWM H21 H21 H 0 1 N N N 132.535 12.670 4.333 1.044 1.189 -2.149 H21 FWM 49 FWM H22 H22 H 0 1 N N N 133.092 13.162 5.969 1.773 -0.376 -1.706 H22 FWM 50 FWM H23 H23 H 0 1 N N N 130.941 14.187 4.275 -0.781 -0.383 -1.889 H23 FWM 51 FWM H24 H24 H 0 1 N N N 131.137 14.166 6.060 -0.134 -0.963 -0.334 H24 FWM 52 FWM H25 H25 H 0 1 N N N 133.497 15.987 6.395 -0.284 0.833 1.694 H25 FWM 53 FWM H26 H26 H 0 1 N N N 133.372 17.294 5.169 -1.014 2.398 1.251 H26 FWM 54 FWM H27 H27 H 0 1 N N N 126.237 16.691 3.940 -6.084 1.220 2.414 H27 FWM 55 # # 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 FWM C07 C06 SING N N 1 FWM C07 C08 SING N N 2 FWM C06 C05 SING N N 3 FWM C08 C09 SING N N 4 FWM C09 C04 SING N N 5 FWM C05 C04 SING N N 6 FWM C04 C03 SING N N 7 FWM N23 C24 DOUB Y N 8 FWM N23 C22 SING Y N 9 FWM C24 C25 SING Y N 10 FWM C22 C21 DOUB Y N 11 FWM C25 C26 SING Y N 12 FWM C25 C20 DOUB Y N 13 FWM C26 C27 DOUB Y N 14 FWM C03 C02 SING N N 15 FWM O01 C02 DOUB N N 16 FWM C02 N10 SING N N 17 FWM C21 C20 SING Y N 18 FWM C20 C19 SING Y N 19 FWM C27 C28 SING Y N 20 FWM N10 C15 SING N N 21 FWM N10 C11 SING N N 22 FWM C15 C14 SING N N 23 FWM C19 C28 DOUB Y N 24 FWM C19 S16 SING N N 25 FWM C11 C12 SING N N 26 FWM N13 C12 SING N N 27 FWM N13 C14 SING N N 28 FWM N13 S16 SING N N 29 FWM S16 O17 DOUB N N 30 FWM S16 O18 DOUB N N 31 FWM C15 H1 SING N N 32 FWM C15 H2 SING N N 33 FWM C21 H3 SING N N 34 FWM C22 H4 SING N N 35 FWM C24 H5 SING N N 36 FWM C26 H6 SING N N 37 FWM C28 H7 SING N N 38 FWM C03 H8 SING N N 39 FWM C03 H9 SING N N 40 FWM C04 H10 SING N N 41 FWM C05 H11 SING N N 42 FWM C05 H12 SING N N 43 FWM C06 H13 SING N N 44 FWM C06 H14 SING N N 45 FWM C07 H15 SING N N 46 FWM C07 H16 SING N N 47 FWM C08 H17 SING N N 48 FWM C08 H18 SING N N 49 FWM C09 H19 SING N N 50 FWM C09 H20 SING N N 51 FWM C11 H21 SING N N 52 FWM C11 H22 SING N N 53 FWM C12 H23 SING N N 54 FWM C12 H24 SING N N 55 FWM C14 H25 SING N N 56 FWM C14 H26 SING N N 57 FWM C27 H27 SING N N 58 # # 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 FWM SMILES ACDLabs 12.01 "C1CN(CCN1C(=O)CC2CCCCC2)S(=O)(=O)c4c3ccncc3ccc4" FWM InChI InChI 1.03 "InChI=1S/C21H27N3O3S/c25-21(15-17-5-2-1-3-6-17)23-11-13-24(14-12-23)28(26,27)20-8-4-7-18-16-22-10-9-19(18)20/h4,7-10,16-17H,1-3,5-6,11-15H2" FWM InChIKey InChI 1.03 CUMYYEWYWPAOFL-UHFFFAOYSA-N FWM SMILES_CANONICAL CACTVS 3.385 "O=C(CC1CCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34" FWM SMILES CACTVS 3.385 "O=C(CC1CCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34" FWM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)CC4CCCCC4" FWM SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)CC4CCCCC4" # # 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 FWM "SYSTEMATIC NAME" ACDLabs 12.01 "2-cyclohexyl-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one" FWM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-cyclohexyl-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FWM "Create component" 2018-04-23 RCSB FWM "Initial release" 2019-05-01 RCSB ##