data_JLW # _chem_comp.id JLW _chem_comp.name "3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H29 N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-11 _chem_comp.pdbx_modified_date 2019-08-30 _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 475.561 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JLW _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 6QZH _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 JLW N1 N1 N 0 1 N N N -14.065 -14.845 -21.278 5.698 2.216 0.114 N1 JLW 1 JLW N3 N2 N 0 1 N N N -19.471 -17.355 -17.193 0.200 -2.590 0.258 N3 JLW 2 JLW C4 C1 C 0 1 Y N N -15.420 -15.007 -19.235 4.318 0.227 -0.235 C4 JLW 3 JLW C5 C2 C 0 1 Y N N -16.836 -14.043 -17.548 3.888 -1.901 0.799 C5 JLW 4 JLW C6 C3 C 0 1 Y N N -15.943 -13.867 -18.602 4.783 -0.956 0.345 C6 JLW 5 JLW C7 C4 C 0 1 Y N N -15.824 -16.280 -18.786 2.941 0.447 -0.352 C7 JLW 6 JLW C8 C5 C 0 1 Y N N -16.734 -16.437 -17.728 2.047 -0.516 0.111 C8 JLW 7 JLW C10 C6 C 0 1 N N N -15.569 -12.474 -19.039 6.265 -1.200 0.475 C10 JLW 8 JLW C13 C7 C 0 1 N N R -18.178 -21.758 -16.026 -3.719 0.171 0.068 C13 JLW 9 JLW C15 C8 C 0 1 Y N N -17.948 -22.803 -17.058 -4.104 1.551 0.534 C15 JLW 10 JLW C17 C9 C 0 1 N N N -16.042 -21.804 -14.654 -3.699 0.975 -2.298 C17 JLW 11 JLW C20 C10 C 0 1 Y N N -17.938 -24.439 -18.563 -5.117 3.250 1.533 C20 JLW 12 JLW C21 C11 C 0 1 Y N N -16.687 -23.964 -18.450 -4.100 3.729 0.794 C21 JLW 13 JLW C22 C12 C 0 1 N N N -15.389 -24.299 -19.090 -3.713 5.180 0.664 C22 JLW 14 JLW C1 C13 C 0 1 N N N -14.089 -14.908 -19.939 5.274 1.242 -0.716 C1 JLW 15 JLW C11 C14 C 0 1 N N N -18.427 -18.138 -17.090 -0.206 -1.362 0.136 C11 JLW 16 JLW C12 C15 C 0 1 N N N -18.678 -19.500 -16.696 -1.664 -1.183 0.157 C12 JLW 17 JLW C14 C16 C 0 1 N N N -17.542 -22.099 -14.645 -4.276 -0.067 -1.337 C14 JLW 18 JLW C16 C17 C 0 1 N N N -17.752 -23.580 -14.329 -3.885 -1.468 -1.811 C16 JLW 19 JLW C18 C18 C 0 1 N N N -18.200 -21.266 -13.544 -5.801 0.055 -1.309 C18 JLW 20 JLW C19 C19 C 0 1 Y N N -18.749 -23.693 -17.670 -5.119 1.846 1.366 C19 JLW 21 JLW C2 C20 C 0 1 N N N -15.274 -14.876 -22.094 6.648 3.224 -0.363 C2 JLW 22 JLW C3 C21 C 0 1 N N N -12.811 -14.729 -22.015 5.205 2.269 1.493 C3 JLW 23 JLW C9 C22 C 0 1 Y N N -17.229 -15.294 -17.111 2.525 -1.685 0.684 C9 JLW 24 JLW N2 N3 N 0 1 N N N -17.144 -17.732 -17.331 0.668 -0.304 -0.002 N2 JLW 25 JLW N4 N4 N 0 1 N N N -19.948 -19.755 -16.497 -2.351 -2.276 0.294 N4 JLW 26 JLW N5 N5 N 0 1 N N N -17.746 -20.466 -16.530 -2.259 0.055 0.040 N5 JLW 27 JLW O1 O1 O 0 1 N N N -13.076 -14.888 -19.265 5.680 1.201 -1.861 O1 JLW 28 JLW O2 O2 O 0 1 N N N -15.326 -17.398 -19.374 2.478 1.593 -0.913 O2 JLW 29 JLW O3 O3 O 0 1 N N N -21.378 -17.854 -15.599 -1.317 -4.276 -0.782 O3 JLW 30 JLW O4 O4 O 0 1 N N N -21.613 -18.488 -17.936 -1.248 -4.006 1.714 O4 JLW 31 JLW O5 O5 O 0 1 Y N N -16.664 -22.950 -17.526 -3.489 2.696 0.193 O5 JLW 32 JLW S1 S1 S 0 1 N N N -20.764 -18.328 -16.799 -1.203 -3.485 0.393 S1 JLW 33 JLW H2 H2 H 0 1 N N N -17.236 -13.170 -17.054 4.251 -2.815 1.246 H2 JLW 34 JLW H3 H3 H 0 1 N N N -16.271 -12.131 -19.813 6.615 -0.809 1.430 H3 JLW 35 JLW H4 H4 H 0 1 N N N -15.615 -11.794 -18.175 6.462 -2.271 0.426 H4 JLW 36 JLW H5 H5 H 0 1 N N N -14.547 -12.480 -19.447 6.788 -0.697 -0.338 H5 JLW 37 JLW H6 H6 H 0 1 N N N -19.264 -21.702 -15.860 -4.129 -0.571 0.752 H6 JLW 38 JLW H7 H7 H 0 1 N N N -15.613 -22.051 -13.672 -2.613 0.888 -2.318 H7 JLW 39 JLW H8 H8 H 0 1 N N N -15.554 -22.411 -15.430 -4.096 0.806 -3.299 H8 JLW 40 JLW H9 H9 H 0 1 N N N -15.880 -20.737 -14.867 -3.978 1.974 -1.961 H9 JLW 41 JLW H10 H10 H 0 1 N N N -18.265 -25.238 -19.212 -5.802 3.827 2.137 H10 JLW 42 JLW H11 H11 H 0 1 N N N -14.602 -23.643 -18.690 -2.989 5.433 1.438 H11 JLW 43 JLW H12 H12 H 0 1 N N N -15.135 -25.348 -18.877 -3.270 5.351 -0.317 H12 JLW 44 JLW H13 H13 H 0 1 N N N -15.469 -24.155 -20.178 -4.599 5.804 0.776 H13 JLW 45 JLW H14 H14 H 0 1 N N N -17.301 -23.815 -13.353 -4.296 -2.211 -1.126 H14 JLW 46 JLW H15 H15 H 0 1 N N N -18.830 -23.799 -14.297 -4.282 -1.638 -2.811 H15 JLW 47 JLW H16 H16 H 0 1 N N N -17.277 -24.192 -15.109 -2.799 -1.555 -1.831 H16 JLW 48 JLW H17 H17 H 0 1 N N N -17.744 -21.514 -12.574 -6.080 1.053 -0.971 H17 JLW 49 JLW H18 H18 H 0 1 N N N -18.052 -20.197 -13.756 -6.198 -0.115 -2.309 H18 JLW 50 JLW H19 H19 H 0 1 N N N -19.277 -21.488 -13.511 -6.212 -0.688 -0.624 H19 JLW 51 JLW H20 H20 H 0 1 N N N -19.810 -23.817 -17.511 -5.803 1.145 1.820 H20 JLW 52 JLW H21 H21 H 0 1 N N N -15.001 -14.812 -23.158 6.101 4.069 -0.780 H21 JLW 53 JLW H22 H22 H 0 1 N N N -15.816 -15.816 -21.911 7.265 3.565 0.468 H22 JLW 54 JLW H23 H23 H 0 1 N N N -15.917 -14.024 -21.829 7.284 2.788 -1.133 H23 JLW 55 JLW H24 H24 H 0 1 N N N -13.021 -14.693 -23.094 4.509 1.447 1.662 H24 JLW 56 JLW H25 H25 H 0 1 N N N -12.292 -13.808 -21.712 6.044 2.183 2.183 H25 JLW 57 JLW H26 H26 H 0 1 N N N -12.174 -15.598 -21.794 4.694 3.217 1.659 H26 JLW 58 JLW H27 H27 H 0 1 N N N -17.923 -15.384 -16.288 1.831 -2.431 1.042 H27 JLW 59 JLW H28 H28 H 0 1 N N N -16.425 -18.417 -17.215 0.327 0.587 -0.177 H28 JLW 60 JLW H30 H30 H 0 1 N N N -16.785 -20.295 -16.748 -1.711 0.849 -0.061 H30 JLW 61 JLW H32 H32 H 0 1 N N N -15.696 -18.167 -18.957 2.350 1.538 -1.870 H32 JLW 62 # # 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 JLW N1 C1 SING N N 1 JLW N1 C2 SING N N 2 JLW N1 C3 SING N N 3 JLW N3 C11 DOUB N N 4 JLW N3 S1 SING N N 5 JLW C4 C6 DOUB Y N 6 JLW C4 C7 SING Y N 7 JLW C4 C1 SING N N 8 JLW C5 C6 SING Y N 9 JLW C5 C9 DOUB Y N 10 JLW C6 C10 SING N N 11 JLW C7 C8 DOUB Y N 12 JLW C7 O2 SING N N 13 JLW C8 C9 SING Y N 14 JLW C8 N2 SING N N 15 JLW C13 C15 SING N N 16 JLW C13 C14 SING N N 17 JLW C13 N5 SING N N 18 JLW C15 C19 DOUB Y N 19 JLW C15 O5 SING Y N 20 JLW C17 C14 SING N N 21 JLW C20 C21 DOUB Y N 22 JLW C20 C19 SING Y N 23 JLW C21 C22 SING N N 24 JLW C21 O5 SING Y N 25 JLW C1 O1 DOUB N N 26 JLW C11 C12 SING N N 27 JLW C11 N2 SING N N 28 JLW C12 N4 DOUB N N 29 JLW C12 N5 SING N N 30 JLW C14 C16 SING N N 31 JLW C14 C18 SING N N 32 JLW N4 S1 SING N N 33 JLW O3 S1 DOUB N N 34 JLW O4 S1 DOUB N N 35 JLW C5 H2 SING N N 36 JLW C10 H3 SING N N 37 JLW C10 H4 SING N N 38 JLW C10 H5 SING N N 39 JLW C13 H6 SING N N 40 JLW C17 H7 SING N N 41 JLW C17 H8 SING N N 42 JLW C17 H9 SING N N 43 JLW C20 H10 SING N N 44 JLW C22 H11 SING N N 45 JLW C22 H12 SING N N 46 JLW C22 H13 SING N N 47 JLW C16 H14 SING N N 48 JLW C16 H15 SING N N 49 JLW C16 H16 SING N N 50 JLW C18 H17 SING N N 51 JLW C18 H18 SING N N 52 JLW C18 H19 SING N N 53 JLW C19 H20 SING N N 54 JLW C2 H21 SING N N 55 JLW C2 H22 SING N N 56 JLW C2 H23 SING N N 57 JLW C3 H24 SING N N 58 JLW C3 H25 SING N N 59 JLW C3 H26 SING N N 60 JLW C9 H27 SING N N 61 JLW N2 H28 SING N N 62 JLW N5 H30 SING N N 63 JLW O2 H32 SING N N 64 # # 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 JLW InChI InChI 1.03 "InChI=1S/C22H29N5O5S/c1-12-8-10-14(17(28)16(12)21(29)27(6)7)23-19-20(26-33(30,31)25-19)24-18(22(3,4)5)15-11-9-13(2)32-15/h8-11,18,28H,1-7H3,(H,23,25)(H,24,26)/t18-/m0/s1" JLW InChIKey InChI 1.03 MAYXLCLBDVEYAL-SFHVURJKSA-N JLW SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)c1c(C)ccc(NC2=N[S](=O)(=O)N=C2N[C@@H](c3oc(C)cc3)C(C)(C)C)c1O" JLW SMILES CACTVS 3.385 "CN(C)C(=O)c1c(C)ccc(NC2=N[S](=O)(=O)N=C2N[CH](c3oc(C)cc3)C(C)(C)C)c1O" JLW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1C(=O)N(C)C)O)NC2=NS(=O)(=O)N=C2N[C@@H](c3ccc(o3)C)C(C)(C)C" JLW SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1C(=O)N(C)C)O)NC2=NS(=O)(=O)N=C2NC(c3ccc(o3)C)C(C)(C)C" # _pdbx_chem_comp_identifier.comp_id JLW _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 "3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-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 JLW "Create component" 2019-03-11 RCSB JLW "Initial release" 2019-09-04 RCSB ##