data_3U6 # _chem_comp.id 3U6 _chem_comp.name "6-[5-(5-amino-1,3,4-thiadiazol-2-yl)-1H-indol-3-yl]-N-cyclopentylpyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-30 _chem_comp.pdbx_modified_date 2015-02-06 _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 376.478 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3U6 _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 4WT6 _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 3U6 C17 C1 C 0 1 N N N -40.381 -2.863 5.365 -4.873 -1.743 1.129 C17 3U6 1 3U6 C18 C2 C 0 1 N N N -39.065 -2.162 5.107 -5.624 -3.084 1.063 C18 3U6 2 3U6 C19 C3 C 0 1 N N N -39.523 -0.740 4.809 -5.504 -3.586 -0.391 C19 3U6 3 3U6 C20 C4 C 0 1 N N N -40.743 -0.938 3.905 -4.234 -2.883 -0.931 C20 3U6 4 3U6 C16 C5 C 0 1 N N N -41.320 -2.310 4.285 -4.321 -1.477 -0.287 C16 3U6 5 3U6 N6 N1 N 0 1 N N N -42.693 -2.179 4.847 -2.992 -0.864 -0.214 N6 3U6 6 3U6 C15 C6 C 0 1 Y N N -43.763 -1.909 4.103 -2.867 0.520 -0.175 C15 3U6 7 3U6 N5 N2 N 0 1 Y N N -43.645 -1.876 2.767 -1.663 1.066 -0.114 N5 3U6 8 3U6 C14 C7 C 0 1 Y N N -44.979 -1.642 4.717 -4.008 1.316 -0.206 C14 3U6 9 3U6 C13 C8 C 0 1 Y N N -46.078 -1.338 3.916 -3.875 2.694 -0.167 C13 3U6 10 3U6 C12 C9 C 0 1 Y N N -45.932 -1.319 2.533 -2.602 3.236 -0.098 C12 3U6 11 3U6 C9 C10 C 0 1 Y N N -44.683 -1.586 1.963 -1.500 2.385 -0.081 C9 3U6 12 3U6 C8 C11 C 0 1 Y N N -44.518 -1.596 0.570 -0.135 2.953 -0.008 C8 3U6 13 3U6 C2 C12 C 0 1 Y N N -43.323 -1.890 -0.082 1.131 2.201 0.019 C2 3U6 14 3U6 C3 C13 C 0 1 Y N N -42.031 -2.191 0.351 1.450 0.847 -0.012 C3 3U6 15 3U6 C7 C14 C 0 1 Y N N -45.447 -1.390 -0.367 0.194 4.268 0.043 C7 3U6 16 3U6 N1 N3 N 0 1 Y N N -44.891 -1.524 -1.578 1.549 4.404 0.103 N1 3U6 17 3U6 C1 C15 C 0 1 Y N N -43.608 -1.822 -1.441 2.152 3.165 0.091 C1 3U6 18 3U6 C6 C16 C 0 1 Y N N -42.627 -2.057 -2.380 3.483 2.755 0.134 C6 3U6 19 3U6 C5 C17 C 0 1 Y N N -41.337 -2.356 -1.957 3.794 1.426 0.107 C5 3U6 20 3U6 C4 C18 C 0 1 Y N N -41.027 -2.415 -0.593 2.785 0.458 0.028 C4 3U6 21 3U6 C10 C19 C 0 1 Y N N -39.732 -2.750 -0.231 3.138 -0.977 -0.001 C10 3U6 22 3U6 S1 S1 S 0 1 Y N N -39.190 -3.027 1.376 4.770 -1.647 0.056 S1 3U6 23 3U6 N3 N4 N 0 1 Y N N -38.696 -2.998 -1.063 2.300 -1.972 -0.066 N3 3U6 24 3U6 N2 N5 N 0 1 Y N N -37.624 -3.313 -0.506 2.777 -3.140 -0.081 N2 3U6 25 3U6 C11 C20 C 0 1 Y N N -37.682 -3.382 0.835 4.073 -3.266 -0.028 C11 3U6 26 3U6 N4 N6 N 0 1 N N N -36.699 -3.714 1.642 4.778 -4.459 -0.034 N4 3U6 27 3U6 H1 H1 H 0 1 N N N -40.759 -2.625 6.370 -5.557 -0.946 1.419 H1 3U6 28 3U6 H2 H2 H 0 1 N N N -40.269 -3.953 5.264 -4.052 -1.810 1.843 H2 3U6 29 3U6 H3 H3 H 0 1 N N N -38.539 -2.602 4.247 -5.168 -3.802 1.745 H3 3U6 30 3U6 H4 H4 H 0 1 N N N -38.413 -2.196 5.992 -6.673 -2.938 1.323 H4 3U6 31 3U6 H5 H5 H 0 1 N N N -38.736 -0.175 4.289 -5.379 -4.669 -0.411 H5 3U6 32 3U6 H6 H6 H 0 1 N N N -39.801 -0.215 5.735 -6.380 -3.294 -0.969 H6 3U6 33 3U6 H7 H7 H 0 1 N N N -40.443 -0.927 2.847 -3.336 -3.405 -0.602 H7 3U6 34 3U6 H8 H8 H 0 1 N N N -41.486 -0.146 4.083 -4.265 -2.813 -2.019 H8 3U6 35 3U6 H9 H9 H 0 1 N N N -41.320 -2.975 3.409 -5.003 -0.840 -0.850 H9 3U6 36 3U6 H10 H10 H 0 1 N N N -42.642 -1.450 5.529 -2.200 -1.423 -0.193 H10 3U6 37 3U6 H11 H11 H 0 1 N N N -45.071 -1.669 5.793 -4.987 0.863 -0.260 H11 3U6 38 3U6 H12 H12 H 0 1 N N N -47.035 -1.119 4.365 -4.746 3.332 -0.190 H12 3U6 39 3U6 H13 H13 H 0 1 N N N -46.780 -1.099 1.901 -2.466 4.307 -0.066 H13 3U6 40 3U6 H14 H14 H 0 1 N N N -41.810 -2.250 1.406 0.668 0.104 -0.067 H14 3U6 41 3U6 H15 H15 H 0 1 N N N -46.484 -1.153 -0.178 -0.512 5.086 0.035 H15 3U6 42 3U6 H16 H16 H 0 1 N N N -45.370 -1.416 -2.449 2.020 5.250 0.148 H16 3U6 43 3U6 H17 H17 H 0 1 N N N -42.858 -2.009 -3.434 4.271 3.491 0.194 H17 3U6 44 3U6 H18 H18 H 0 1 N N N -40.565 -2.545 -2.689 4.829 1.119 0.140 H18 3U6 45 3U6 H19 H19 H 0 1 N N N -35.879 -3.914 1.105 4.302 -5.303 -0.082 H19 3U6 46 3U6 H20 H20 H 0 1 N N N -36.511 -2.957 2.268 5.747 -4.450 0.008 H20 3U6 47 # 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 3U6 C6 C5 DOUB Y N 1 3U6 C6 C1 SING Y N 2 3U6 C5 C4 SING Y N 3 3U6 N1 C1 SING Y N 4 3U6 N1 C7 SING Y N 5 3U6 C1 C2 DOUB Y N 6 3U6 N3 N2 SING Y N 7 3U6 N3 C10 DOUB Y N 8 3U6 C4 C10 SING N N 9 3U6 C4 C3 DOUB Y N 10 3U6 N2 C11 DOUB Y N 11 3U6 C7 C8 DOUB Y N 12 3U6 C10 S1 SING Y N 13 3U6 C2 C3 SING Y N 14 3U6 C2 C8 SING Y N 15 3U6 C8 C9 SING N N 16 3U6 C11 S1 SING Y N 17 3U6 C11 N4 SING N N 18 3U6 C9 C12 DOUB Y N 19 3U6 C9 N5 SING Y N 20 3U6 C12 C13 SING Y N 21 3U6 N5 C15 DOUB Y N 22 3U6 C20 C16 SING N N 23 3U6 C20 C19 SING N N 24 3U6 C13 C14 DOUB Y N 25 3U6 C15 C14 SING Y N 26 3U6 C15 N6 SING N N 27 3U6 C16 N6 SING N N 28 3U6 C16 C17 SING N N 29 3U6 C19 C18 SING N N 30 3U6 C18 C17 SING N N 31 3U6 C17 H1 SING N N 32 3U6 C17 H2 SING N N 33 3U6 C18 H3 SING N N 34 3U6 C18 H4 SING N N 35 3U6 C19 H5 SING N N 36 3U6 C19 H6 SING N N 37 3U6 C20 H7 SING N N 38 3U6 C20 H8 SING N N 39 3U6 C16 H9 SING N N 40 3U6 N6 H10 SING N N 41 3U6 C14 H11 SING N N 42 3U6 C13 H12 SING N N 43 3U6 C12 H13 SING N N 44 3U6 C3 H14 SING N N 45 3U6 C7 H15 SING N N 46 3U6 N1 H16 SING N N 47 3U6 C6 H17 SING N N 48 3U6 C5 H18 SING N N 49 3U6 N4 H19 SING N N 50 3U6 N4 H20 SING N N 51 # 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 3U6 SMILES ACDLabs 12.01 "n1nc(sc1c2cc3c(cc2)ncc3c5nc(NC4CCCC4)ccc5)N" 3U6 InChI InChI 1.03 "InChI=1S/C20H20N6S/c21-20-26-25-19(27-20)12-8-9-16-14(10-12)15(11-22-16)17-6-3-7-18(24-17)23-13-4-1-2-5-13/h3,6-11,13,22H,1-2,4-5H2,(H2,21,26)(H,23,24)" 3U6 InChIKey InChI 1.03 LYSVYDGAEVIKAF-UHFFFAOYSA-N 3U6 SMILES_CANONICAL CACTVS 3.385 "Nc1sc(nn1)c2ccc3[nH]cc(c4cccc(NC5CCCC5)n4)c3c2" 3U6 SMILES CACTVS 3.385 "Nc1sc(nn1)c2ccc3[nH]cc(c4cccc(NC5CCCC5)n4)c3c2" 3U6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(nc(c1)NC2CCCC2)c3c[nH]c4c3cc(cc4)c5nnc(s5)N" 3U6 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(nc(c1)NC2CCCC2)c3c[nH]c4c3cc(cc4)c5nnc(s5)N" # 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 3U6 "SYSTEMATIC NAME" ACDLabs 12.01 "6-[5-(5-amino-1,3,4-thiadiazol-2-yl)-1H-indol-3-yl]-N-cyclopentylpyridin-2-amine" 3U6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[3-[6-(cyclopentylamino)pyridin-2-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3U6 "Create component" 2014-10-30 RCSB 3U6 "Initial release" 2015-02-11 RCSB #