data_4T3 # _chem_comp.id 4T3 _chem_comp.name "2-(4-aminopiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 N7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-21 _chem_comp.pdbx_modified_date 2015-06-26 _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 355.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4T3 _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 4ZY4 _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 4T3 C4 C1 C 0 1 Y N N 11.918 -11.776 -20.415 2.358 -1.579 -0.010 C4 4T3 1 4T3 C5 C2 C 0 1 Y N N 13.089 -11.673 -19.653 3.144 -0.428 0.083 C5 4T3 2 4T3 C7 C3 C 0 1 Y N N 11.854 -10.620 -17.996 1.197 0.835 0.217 C7 4T3 3 4T3 C13 C4 C 0 1 Y N N 6.447 -10.638 -19.000 -3.272 -1.514 0.058 C13 4T3 4 4T3 C17 C5 C 0 1 N N N 5.477 -10.453 -17.857 -4.398 -0.518 0.159 C17 4T3 5 4T3 C21 C6 C 0 1 N N N 10.467 -9.575 -16.273 1.606 3.144 0.417 C21 4T3 6 4T3 C22 C7 C 0 1 N N N 10.647 -8.206 -15.618 0.916 4.482 0.691 C22 4T3 7 4T3 C24 C8 C 0 1 N N N 13.026 -8.753 -15.085 -1.086 3.633 -0.533 C24 4T3 8 4T3 C1 C9 C 0 1 Y N N 14.194 -12.230 -20.313 4.518 -0.711 0.043 C1 4T3 9 4T3 C2 C10 C 0 1 Y N N 13.954 -12.743 -21.510 4.839 -1.990 -0.074 C2 4T3 10 4T3 S3 S1 S 0 1 Y N N 12.262 -12.572 -21.943 3.397 -2.989 -0.153 S3 4T3 11 4T3 N6 N1 N 0 1 Y N N 13.009 -11.078 -18.434 2.511 0.763 0.195 N6 4T3 12 4T3 N8 N2 N 0 1 Y N N 10.731 -10.703 -18.702 0.425 -0.241 0.129 N8 4T3 13 4T3 C9 C11 C 0 1 Y N N 10.714 -11.269 -19.900 0.959 -1.451 0.017 C9 4T3 14 4T3 N10 N3 N 0 1 N N N 9.559 -11.372 -20.666 0.149 -2.572 -0.073 N10 4T3 15 4T3 C11 C12 C 0 1 Y N N 8.264 -11.034 -20.236 -1.244 -2.433 -0.045 C11 4T3 16 4T3 C12 C13 C 0 1 Y N N 7.753 -10.994 -18.925 -1.950 -1.225 0.069 C12 4T3 17 4T3 N14 N4 N 0 1 Y N N 6.136 -10.464 -20.300 -3.401 -2.853 -0.053 N14 4T3 18 4T3 N16 N5 N 0 1 Y N N 7.285 -10.724 -21.054 -2.118 -3.410 -0.112 N16 4T3 19 4T3 C18 C14 C 0 1 N N N 5.883 -10.953 -16.474 -5.685 -0.828 -0.609 C18 4T3 20 4T3 C19 C15 C 0 1 N N N 5.844 -9.451 -16.761 -5.656 -0.949 0.916 C19 4T3 21 4T3 N20 N6 N 0 1 N N N 11.779 -10.001 -16.762 0.597 2.079 0.334 N20 4T3 22 4T3 C23 C16 C 0 1 N N N 11.679 -8.329 -14.498 -0.076 4.779 -0.437 C23 4T3 23 4T3 C25 C17 C 0 1 N N N 12.874 -10.104 -15.791 -0.338 2.319 -0.772 C25 4T3 24 4T3 N26 N7 N 0 1 N N N 11.806 -7.041 -13.807 -0.784 6.034 -0.150 N26 4T3 25 4T3 H1 H1 H 0 1 N N N 4.408 -10.528 -18.105 -4.097 0.526 0.236 H1 4T3 26 4T3 H2 H2 H 0 1 N N N 9.759 -9.501 -17.112 2.150 3.202 -0.525 H2 4T3 27 4T3 H3 H3 H 0 1 N N N 10.088 -10.298 -15.536 2.302 2.922 1.226 H3 4T3 28 4T3 H4 H4 H 0 1 N N N 10.999 -7.481 -16.367 0.383 4.429 1.640 H4 4T3 29 4T3 H5 H5 H 0 1 N N N 9.687 -7.866 -15.201 1.663 5.274 0.737 H5 4T3 30 4T3 H6 H6 H 0 1 N N N 13.766 -8.843 -14.276 -1.651 3.566 0.396 H6 4T3 31 4T3 H7 H7 H 0 1 N N N 13.364 -7.997 -15.809 -1.770 3.819 -1.362 H7 4T3 32 4T3 H8 H8 H 0 1 N N N 15.180 -12.240 -19.872 5.266 0.066 0.102 H8 4T3 33 4T3 H9 H9 H 0 1 N N N 14.701 -13.206 -22.137 5.850 -2.368 -0.118 H9 4T3 34 4T3 H10 H10 H 0 1 N N N 9.657 -11.715 -21.600 0.547 -3.453 -0.155 H10 4T3 35 4T3 H11 H11 H 0 1 N N N 8.303 -11.209 -18.021 -1.516 -0.239 0.152 H11 4T3 36 4T3 H12 H12 H 0 1 N N N 5.243 -10.197 -20.661 -4.238 -3.343 -0.085 H12 4T3 37 4T3 H13 H13 H 0 1 N N N 5.131 -11.406 -15.811 -6.231 0.013 -1.036 H13 4T3 38 4T3 H14 H14 H 0 1 N N N 6.849 -11.461 -16.335 -5.716 -1.752 -1.187 H14 4T3 39 4T3 H15 H15 H 0 1 N N N 6.781 -8.879 -16.829 -5.668 -1.953 1.342 H15 4T3 40 4T3 H16 H16 H 0 1 N N N 5.064 -8.824 -16.305 -6.183 -0.188 1.492 H16 4T3 41 4T3 H17 H17 H 0 1 N N N 11.343 -9.099 -13.788 0.462 4.871 -1.380 H17 4T3 42 4T3 H18 H18 H 0 1 N N N 12.642 -10.885 -15.052 -1.054 1.499 -0.827 H18 4T3 43 4T3 H19 H19 H 0 1 N N N 13.809 -10.358 -16.312 0.215 2.381 -1.709 H19 4T3 44 4T3 H20 H20 H 0 1 N N N 12.481 -7.121 -13.074 -1.444 6.252 -0.880 H20 4T3 45 4T3 H21 H21 H 0 1 N N N 12.102 -6.342 -14.458 -1.239 5.995 0.750 H21 4T3 46 # 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 4T3 S3 C2 SING Y N 1 4T3 S3 C4 SING Y N 2 4T3 C2 C1 DOUB Y N 3 4T3 N16 N14 SING Y N 4 4T3 N16 C11 DOUB Y N 5 4T3 N10 C11 SING N N 6 4T3 N10 C9 SING N N 7 4T3 C4 C9 DOUB Y N 8 4T3 C4 C5 SING Y N 9 4T3 C1 C5 SING Y N 10 4T3 N14 C13 SING Y N 11 4T3 C11 C12 SING Y N 12 4T3 C9 N8 SING Y N 13 4T3 C5 N6 DOUB Y N 14 4T3 C13 C12 DOUB Y N 15 4T3 C13 C17 SING N N 16 4T3 N8 C7 DOUB Y N 17 4T3 N6 C7 SING Y N 18 4T3 C7 N20 SING N N 19 4T3 C17 C19 SING N N 20 4T3 C17 C18 SING N N 21 4T3 N20 C21 SING N N 22 4T3 N20 C25 SING N N 23 4T3 C19 C18 SING N N 24 4T3 C21 C22 SING N N 25 4T3 C25 C24 SING N N 26 4T3 C22 C23 SING N N 27 4T3 C24 C23 SING N N 28 4T3 C23 N26 SING N N 29 4T3 C17 H1 SING N N 30 4T3 C21 H2 SING N N 31 4T3 C21 H3 SING N N 32 4T3 C22 H4 SING N N 33 4T3 C22 H5 SING N N 34 4T3 C24 H6 SING N N 35 4T3 C24 H7 SING N N 36 4T3 C1 H8 SING N N 37 4T3 C2 H9 SING N N 38 4T3 N10 H10 SING N N 39 4T3 C12 H11 SING N N 40 4T3 N14 H12 SING N N 41 4T3 C18 H13 SING N N 42 4T3 C18 H14 SING N N 43 4T3 C19 H15 SING N N 44 4T3 C19 H16 SING N N 45 4T3 C23 H17 SING N N 46 4T3 C25 H18 SING N N 47 4T3 C25 H19 SING N N 48 4T3 N26 H20 SING N N 49 4T3 N26 H21 SING N N 50 # 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 4T3 SMILES ACDLabs 12.01 "c23c(nc(N1CCC(CC1)N)nc2ccs3)Nc5cc(C4CC4)nn5" 4T3 InChI InChI 1.03 "InChI=1S/C17H21N7S/c18-11-3-6-24(7-4-11)17-19-12-5-8-25-15(12)16(21-17)20-14-9-13(22-23-14)10-1-2-10/h5,8-11H,1-4,6-7,18H2,(H2,19,20,21,22,23)" 4T3 InChIKey InChI 1.03 DNTNKJATBLJMII-UHFFFAOYSA-N 4T3 SMILES_CANONICAL CACTVS 3.385 "NC1CCN(CC1)c2nc(Nc3cc([nH]n3)C4CC4)c5sccc5n2" 4T3 SMILES CACTVS 3.385 "NC1CCN(CC1)c2nc(Nc3cc([nH]n3)C4CC4)c5sccc5n2" 4T3 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1csc2c1nc(nc2Nc3cc([nH]n3)C4CC4)N5CCC(CC5)N" 4T3 SMILES "OpenEye OEToolkits" 1.9.2 "c1csc2c1nc(nc2Nc3cc([nH]n3)C4CC4)N5CCC(CC5)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 4T3 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-aminopiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine" 4T3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(4-azanylpiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-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 4T3 "Create component" 2015-05-21 RCSB 4T3 "Initial release" 2015-07-01 RCSB #