data_75N # _chem_comp.id 75N _chem_comp.name "2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]-3H-imidazo[2,1-b]purin-4(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 N9 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-30 _chem_comp.pdbx_modified_date 2016-09-30 _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 481.552 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 75N _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 5T4B _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 75N C1 C1 C 0 1 N N N 35.341 48.187 36.292 1.548 3.476 0.239 C1 75N 1 75N C2 C2 C 0 1 N N N 36.456 47.992 36.690 1.879 2.560 0.895 C2 75N 2 75N C3 C3 C 0 1 Y N N 34.126 53.423 44.562 -6.024 2.764 -1.386 C3 75N 3 75N C4 C4 C 0 1 Y N N 34.382 53.482 43.205 -5.271 3.424 -0.416 C4 75N 4 75N C5 C5 C 0 1 Y N N 34.477 52.303 45.298 -5.942 1.413 -1.537 C5 75N 5 75N C6 C6 C 0 1 Y N N 34.991 52.414 42.575 -4.431 2.739 0.409 C6 75N 6 75N C7 C7 C 0 1 Y N N 35.074 51.233 44.653 -5.083 0.676 -0.708 C7 75N 7 75N C8 C8 C 0 1 Y N N 35.340 51.279 43.289 -4.320 1.346 0.283 C8 75N 8 75N C9 C9 C 0 1 Y N N 38.436 48.614 39.366 1.008 -0.623 0.881 C9 75N 9 75N C10 C10 C 0 1 Y N N 35.406 50.069 45.324 -4.954 -0.720 -0.816 C10 75N 10 75N C11 C11 C 0 1 Y N N 39.549 49.306 39.757 1.322 -1.677 0.034 C11 75N 11 75N C12 C12 C 0 1 Y N N 36.149 49.143 43.378 -3.434 -0.676 0.919 C12 75N 12 75N C13 C13 C 0 1 Y N N 39.709 49.283 37.652 3.077 -0.402 0.149 C13 75N 13 75N C14 C14 C 0 1 N N N 37.413 48.098 40.253 -0.269 -0.558 1.469 C14 75N 14 75N C15 C15 C 0 1 Y N N 38.856 48.991 42.046 -0.866 -2.570 0.362 C15 75N 15 75N C16 C16 C 0 1 N N N 41.315 51.610 36.325 5.728 2.015 -0.667 C16 75N 16 75N C17 C17 C 0 1 N N N 40.291 52.201 35.363 6.555 1.133 -1.607 C17 75N 17 75N C18 C18 C 0 1 N N N 41.408 50.086 36.166 4.304 1.460 -0.574 C18 75N 18 75N C19 C19 C 0 1 Y N N 40.960 50.007 41.820 0.378 -3.786 -0.991 C19 75N 19 75N C20 C20 C 0 1 N N N 39.083 50.025 35.432 5.097 -0.794 -0.980 C20 75N 20 75N C21 C21 C 0 1 Y N N 40.572 49.908 43.293 -0.832 -4.360 -0.863 C21 75N 21 75N C22 C22 C 0 1 N N R 38.952 51.537 35.597 6.543 -0.306 -1.085 C22 75N 22 75N C23 C23 C 0 1 N N N 33.976 48.391 35.793 1.133 4.623 -0.584 C23 75N 23 75N C24 C24 C 0 1 N N N 35.120 49.903 46.794 -5.745 -1.492 -1.840 C24 75N 24 75N C25 C25 C 0 1 N N N 37.830 47.695 37.100 2.295 1.413 1.718 C25 75N 25 75N C26 C26 C 0 1 N N N 36.738 47.955 42.674 -2.505 -1.451 1.819 C26 75N 26 75N N27 N1 N 0 1 Y N N 35.905 50.242 42.654 -3.510 0.625 1.068 N27 75N 27 75N N28 N2 N 0 1 Y N N 35.928 49.004 44.689 -4.125 -1.337 0.002 N28 75N 28 75N N29 N3 N 0 1 Y N N 40.339 49.729 38.721 2.579 -1.500 -0.382 N29 75N 29 75N N30 N4 N 0 1 Y N N 38.543 48.615 37.997 2.141 0.177 0.946 N30 75N 30 75N N31 N5 N 0 1 Y N N 39.764 49.517 41.152 0.366 -2.651 -0.218 N31 75N 31 75N N32 N6 N 0 1 N N N 40.089 49.475 36.361 4.346 0.082 -0.069 N32 75N 32 75N N33 N7 N 0 1 N N N 37.702 48.351 41.635 -1.177 -1.520 1.205 N33 75N 33 75N N34 N8 N 0 1 Y N N 39.262 49.234 43.328 -1.573 -3.605 -0.037 N34 75N 34 75N N35 N9 N 0 1 N N N 37.958 52.077 34.629 7.173 -0.352 0.242 N35 75N 35 75N O36 O1 O 0 1 N N N 36.343 47.617 39.921 -0.554 0.363 2.214 O36 75N 36 75N H1 H1 H 0 1 N N N 33.648 54.258 45.053 -6.685 3.332 -2.024 H1 75N 37 75N H2 H2 H 0 1 N N N 34.107 54.360 42.639 -5.355 4.496 -0.317 H2 75N 38 75N H3 H3 H 0 1 N N N 34.288 52.265 46.361 -6.534 0.912 -2.289 H3 75N 39 75N H4 H4 H 0 1 N N N 35.197 52.464 41.516 -3.854 3.265 1.155 H4 75N 40 75N H5 H5 H 0 1 N N N 42.300 52.054 36.118 6.182 2.017 0.324 H5 75N 41 75N H6 H6 H 0 1 N N N 41.016 51.846 37.357 5.697 3.033 -1.056 H6 75N 42 75N H7 H7 H 0 1 N N N 40.614 52.024 34.327 6.122 1.161 -2.607 H7 75N 43 75N H8 H8 H 0 1 N N N 40.201 53.283 35.539 7.581 1.500 -1.641 H8 75N 44 75N H9 H9 H 0 1 N N N 41.773 49.848 35.156 3.717 2.078 0.105 H9 75N 45 75N H10 H10 H 0 1 N N N 42.108 49.685 36.913 3.845 1.471 -1.563 H10 75N 46 75N H11 H11 H 0 1 N N N 41.886 50.353 41.385 1.202 -4.150 -1.587 H11 75N 47 75N H12 H12 H 0 1 N N N 38.110 49.555 35.637 4.634 -0.773 -1.967 H12 75N 48 75N H13 H13 H 0 1 N N N 39.388 49.801 34.399 5.084 -1.814 -0.595 H13 75N 49 75N H14 H14 H 0 1 N N N 41.143 50.261 44.139 -1.153 -5.272 -1.344 H14 75N 50 75N H15 H15 H 0 1 N N N 38.618 51.755 36.622 7.095 -0.947 -1.773 H15 75N 51 75N H16 H16 H 0 1 N N N 33.656 49.421 36.009 1.247 5.543 -0.010 H16 75N 52 75N H17 H17 H 0 1 N N N 33.954 48.220 34.707 1.755 4.674 -1.478 H17 75N 53 75N H18 H18 H 0 1 N N N 33.295 47.684 36.289 0.089 4.504 -0.874 H18 75N 54 75N H19 H19 H 0 1 N N N 35.402 48.888 47.111 -5.175 -1.556 -2.767 H19 75N 55 75N H20 H20 H 0 1 N N N 35.702 50.640 47.366 -5.943 -2.496 -1.466 H20 75N 56 75N H21 H21 H 0 1 N N N 34.047 50.060 46.979 -6.690 -0.982 -2.030 H21 75N 57 75N H22 H22 H 0 1 N N N 37.808 46.716 37.601 3.338 1.533 2.008 H22 75N 58 75N H23 H23 H 0 1 N N N 38.428 47.622 36.179 1.673 1.363 2.612 H23 75N 59 75N H24 H24 H 0 1 N N N 35.925 47.382 42.204 -2.434 -0.951 2.784 H24 75N 60 75N H25 H25 H 0 1 N N N 37.252 47.323 43.413 -2.893 -2.460 1.959 H25 75N 61 75N H26 H26 H 0 1 N N N 37.072 51.640 34.782 8.129 -0.031 0.199 H26 75N 62 75N H27 H27 H 0 1 N N N 37.869 53.065 34.759 6.642 0.182 0.913 H27 75N 63 # 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 75N N35 C22 SING N N 1 75N C17 C22 SING N N 2 75N C17 C16 SING N N 3 75N C20 C22 SING N N 4 75N C20 N32 SING N N 5 75N C23 C1 SING N N 6 75N C18 C16 SING N N 7 75N C18 N32 SING N N 8 75N C1 C2 TRIP N N 9 75N N32 C13 SING N N 10 75N C2 C25 SING N N 11 75N C25 N30 SING N N 12 75N C13 N30 SING Y N 13 75N C13 N29 DOUB Y N 14 75N N30 C9 SING Y N 15 75N N29 C11 SING Y N 16 75N C9 C11 DOUB Y N 17 75N C9 C14 SING N N 18 75N C11 N31 SING N N 19 75N O36 C14 DOUB N N 20 75N C14 N33 SING N N 21 75N N31 C19 SING Y N 22 75N N31 C15 SING Y N 23 75N N33 C15 SING N N 24 75N N33 C26 SING N N 25 75N C19 C21 DOUB Y N 26 75N C15 N34 DOUB Y N 27 75N C6 C4 DOUB Y N 28 75N C6 C8 SING Y N 29 75N N27 C8 DOUB Y N 30 75N N27 C12 SING Y N 31 75N C26 C12 SING N N 32 75N C4 C3 SING Y N 33 75N C8 C7 SING Y N 34 75N C21 N34 SING Y N 35 75N C12 N28 DOUB Y N 36 75N C3 C5 DOUB Y N 37 75N C7 C5 SING Y N 38 75N C7 C10 DOUB Y N 39 75N N28 C10 SING Y N 40 75N C10 C24 SING N N 41 75N C3 H1 SING N N 42 75N C4 H2 SING N N 43 75N C5 H3 SING N N 44 75N C6 H4 SING N N 45 75N C16 H5 SING N N 46 75N C16 H6 SING N N 47 75N C17 H7 SING N N 48 75N C17 H8 SING N N 49 75N C18 H9 SING N N 50 75N C18 H10 SING N N 51 75N C19 H11 SING N N 52 75N C20 H12 SING N N 53 75N C20 H13 SING N N 54 75N C21 H14 SING N N 55 75N C22 H15 SING N N 56 75N C23 H16 SING N N 57 75N C23 H17 SING N N 58 75N C23 H18 SING N N 59 75N C24 H19 SING N N 60 75N C24 H20 SING N N 61 75N C24 H21 SING N N 62 75N C25 H22 SING N N 63 75N C25 H23 SING N N 64 75N C26 H24 SING N N 65 75N C26 H25 SING N N 66 75N N35 H26 SING N N 67 75N N35 H27 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 75N SMILES ACDLabs 12.01 "C(#CCn5c2c(n1c(ncc1)N(C2=O)Cc4nc(c3ccccc3n4)C)nc5N6CCCC(C6)N)C" 75N InChI InChI 1.03 "InChI=1S/C26H27N9O/c1-3-4-13-33-22-23(31-26(33)32-12-7-8-18(27)15-32)34-14-11-28-25(34)35(24(22)36)16-21-29-17(2)19-9-5-6-10-20(19)30-21/h5-6,9-11,14,18H,7-8,12-13,15-16,27H2,1-2H3/t18-/m1/s1" 75N InChIKey InChI 1.03 MQXMHDINDWMFHK-GOSISDBHSA-N 75N SMILES_CANONICAL CACTVS 3.385 "CC#CCn1c(nc2n3ccnc3N(Cc4nc(C)c5ccccc5n4)C(=O)c12)N6CCC[C@@H](N)C6" 75N SMILES CACTVS 3.385 "CC#CCn1c(nc2n3ccnc3N(Cc4nc(C)c5ccccc5n4)C(=O)c12)N6CCC[CH](N)C6" 75N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC#CCn1c2c(nc1N3CCC[C@H](C3)N)-n4ccnc4N(C2=O)Cc5nc(c6ccccc6n5)C" 75N SMILES "OpenEye OEToolkits" 2.0.5 "CC#CCn1c2c(nc1N3CCCC(C3)N)-n4ccnc4N(C2=O)Cc5nc(c6ccccc6n5)C" # 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 75N "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]-3H-imidazo[2,1-b]purin-4(5H)-one" 75N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-[(3~{R})-3-azanylpiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[2,1-b]purin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 75N "Create component" 2016-08-30 RCSB 75N "Initial release" 2016-10-05 RCSB #