data_3QY # _chem_comp.id 3QY _chem_comp.name "N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-10 _chem_comp.pdbx_modified_date 2014-11-21 _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 390.442 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3QY _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 4RJ5 _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 3QY C4 C4 C 0 1 N N N -47.951 -1.137 -21.236 5.654 1.350 0.974 C4 3QY 1 3QY C5 C5 C 0 1 N N N -48.777 -0.142 -20.404 5.189 -0.061 0.605 C5 3QY 2 3QY C11 C11 C 0 1 Y N N -51.483 1.071 -16.970 3.711 -3.604 0.014 C11 3QY 3 3QY C7 C7 C 0 1 N N N -48.717 -1.592 -18.410 3.323 0.824 -0.663 C7 3QY 4 3QY C8 C8 C 0 1 N N N -47.889 -2.666 -19.139 3.732 2.261 -0.331 C8 3QY 5 3QY C9 C9 C 0 1 Y N N -50.569 -0.052 -18.806 3.262 -1.352 0.224 C9 3QY 6 3QY C12 C12 C 0 1 Y N N -52.535 1.517 -17.760 2.365 -3.850 -0.170 C12 3QY 7 3QY C13 C13 C 0 1 Y N N -52.567 1.140 -19.116 1.481 -2.768 -0.149 C13 3QY 8 3QY C3 C3 C 0 1 N N N -47.099 -2.038 -20.312 5.250 2.323 -0.137 C3 3QY 9 3QY C1 C1 C 0 1 N N N -46.779 -4.013 -21.810 5.942 4.493 -0.883 C1 3QY 10 3QY O2 O2 O 0 1 N N N -46.223 -2.950 -21.009 5.631 3.651 0.228 O2 3QY 11 3QY N6 N6 N 0 1 N N N -49.569 -0.851 -19.372 3.731 -0.067 0.431 N6 3QY 12 3QY N10 N10 N 0 1 Y N N -50.531 0.307 -17.514 4.123 -2.359 0.208 N10 3QY 13 3QY N14 N14 N 0 1 Y N N -51.582 0.354 -19.581 1.964 -1.545 0.047 N14 3QY 14 3QY N15 N15 N 0 1 N N N -53.627 1.595 -19.914 0.121 -2.968 -0.329 N15 3QY 15 3QY C16 C16 C 0 1 Y N N -53.836 1.378 -21.287 -0.764 -1.898 -0.196 C16 3QY 16 3QY C17 C17 C 0 1 Y N N -53.031 0.514 -22.023 -2.128 -2.132 -0.271 C17 3QY 17 3QY C18 C18 C 0 1 Y N N -53.285 0.325 -23.380 -3.001 -1.059 -0.137 C18 3QY 18 3QY C19 C19 C 0 1 Y N N -54.376 1.009 -23.978 -2.453 0.226 0.069 C19 3QY 19 3QY C20 C20 C 0 1 Y N N -54.381 0.594 -25.385 -3.588 1.142 0.173 C20 3QY 20 3QY C21 C21 C 0 1 Y N N -53.336 -0.264 -25.552 -4.711 0.396 0.029 C21 3QY 21 3QY N22 N22 N 0 1 Y N N -52.678 -0.422 -24.356 -4.368 -0.925 -0.157 N22 3QY 22 3QY C24 C24 C 0 1 Y N N -52.888 -0.927 -26.800 -6.094 0.921 0.067 C24 3QY 23 3QY C25 C25 C 0 1 Y N N -51.758 -0.616 -27.502 -6.459 2.225 0.250 C25 3QY 24 3QY N26 N26 N 0 1 Y N N -51.694 -1.445 -28.563 -7.806 2.279 0.220 N26 3QY 25 3QY N28 N28 N 0 1 Y N N -52.806 -2.292 -28.529 -8.292 0.982 0.014 N28 3QY 26 3QY C29 C29 C 0 1 Y N N -53.512 -1.999 -27.470 -7.276 0.167 -0.084 C29 3QY 27 3QY C30 C30 C 0 1 Y N N -55.165 1.839 -23.166 -1.068 0.373 0.131 C30 3QY 28 3QY N31 N31 N 0 1 Y N N -54.860 2.003 -21.881 -0.283 -0.677 0.005 N31 3QY 29 3QY H1 H1 H 0 1 N N N -48.632 -1.766 -21.828 5.187 1.653 1.911 H1 3QY 30 3QY H2 H2 H 0 1 N N N -47.286 -0.579 -21.912 6.738 1.358 1.088 H2 3QY 31 3QY H3 H3 H 0 1 N N N -48.097 0.569 -19.912 5.667 -0.369 -0.325 H3 3QY 32 3QY H4 H4 H 0 1 N N N -49.460 0.406 -21.070 5.463 -0.753 1.400 H4 3QY 33 3QY H5 H5 H 0 1 N N N -51.435 1.339 -15.925 4.421 -4.418 0.003 H5 3QY 34 3QY H6 H6 H 0 1 N N N -48.036 -0.886 -17.911 2.241 0.774 -0.788 H6 3QY 35 3QY H7 H7 H 0 1 N N N -49.357 -2.077 -17.658 3.810 0.512 -1.587 H7 3QY 36 3QY H8 H8 H 0 1 N N N -48.565 -3.440 -19.531 3.443 2.920 -1.150 H8 3QY 37 3QY H9 H9 H 0 1 N N N -47.182 -3.122 -18.430 3.234 2.579 0.585 H9 3QY 38 3QY H10 H10 H 0 1 N N N -53.312 2.140 -17.343 2.003 -4.855 -0.327 H10 3QY 39 3QY H11 H11 H 0 1 N N N -46.420 -1.329 -19.815 5.747 2.042 -1.066 H11 3QY 40 3QY H12 H12 H 0 1 N N N -45.964 -4.599 -22.260 6.222 5.483 -0.522 H12 3QY 41 3QY H13 H13 H 0 1 N N N -47.394 -4.668 -21.175 6.772 4.063 -1.444 H13 3QY 42 3QY H14 H14 H 0 1 N N N -47.404 -3.583 -22.607 5.070 4.576 -1.531 H14 3QY 43 3QY H15 H15 H 0 1 N N N -54.321 2.143 -19.447 -0.215 -3.851 -0.547 H15 3QY 44 3QY H16 H16 H 0 1 N N N -52.214 -0.007 -21.545 -2.506 -3.131 -0.431 H16 3QY 45 3QY H17 H17 H 0 1 N N N -55.081 0.909 -26.145 -3.541 2.209 0.333 H17 3QY 46 3QY H18 H18 H 0 1 N N N -51.873 -0.999 -24.218 -4.997 -1.653 -0.283 H18 3QY 47 3QY H19 H19 H 0 1 N N N -51.044 0.155 -27.252 -5.790 3.060 0.394 H19 3QY 48 3QY H20 H20 H 0 1 N N N -50.974 -1.453 -29.257 -8.345 3.078 0.327 H20 3QY 49 3QY H21 H21 H 0 1 N N N -54.420 -2.494 -27.160 -7.332 -0.899 -0.246 H21 3QY 50 3QY H22 H22 H 0 1 N N N -56.022 2.346 -23.585 -0.637 1.351 0.289 H22 3QY 51 # 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 3QY N26 N28 SING Y N 1 3QY N26 C25 SING Y N 2 3QY N28 C29 DOUB Y N 3 3QY C25 C24 DOUB Y N 4 3QY C29 C24 SING Y N 5 3QY C24 C21 SING N N 6 3QY C21 C20 DOUB Y N 7 3QY C21 N22 SING Y N 8 3QY C20 C19 SING Y N 9 3QY N22 C18 SING Y N 10 3QY C19 C18 DOUB Y N 11 3QY C19 C30 SING Y N 12 3QY C18 C17 SING Y N 13 3QY C30 N31 DOUB Y N 14 3QY C17 C16 DOUB Y N 15 3QY N31 C16 SING Y N 16 3QY C1 O2 SING N N 17 3QY C16 N15 SING N N 18 3QY C4 C5 SING N N 19 3QY C4 C3 SING N N 20 3QY O2 C3 SING N N 21 3QY C5 N6 SING N N 22 3QY C3 C8 SING N N 23 3QY N15 C13 SING N N 24 3QY N14 C13 DOUB Y N 25 3QY N14 C9 SING Y N 26 3QY N6 C9 SING N N 27 3QY N6 C7 SING N N 28 3QY C8 C7 SING N N 29 3QY C13 C12 SING Y N 30 3QY C9 N10 DOUB Y N 31 3QY C12 C11 DOUB Y N 32 3QY N10 C11 SING Y N 33 3QY C4 H1 SING N N 34 3QY C4 H2 SING N N 35 3QY C5 H3 SING N N 36 3QY C5 H4 SING N N 37 3QY C11 H5 SING N N 38 3QY C7 H6 SING N N 39 3QY C7 H7 SING N N 40 3QY C8 H8 SING N N 41 3QY C8 H9 SING N N 42 3QY C12 H10 SING N N 43 3QY C3 H11 SING N N 44 3QY C1 H12 SING N N 45 3QY C1 H13 SING N N 46 3QY C1 H14 SING N N 47 3QY N15 H15 SING N N 48 3QY C17 H16 SING N N 49 3QY C20 H17 SING N N 50 3QY N22 H18 SING N N 51 3QY C25 H19 SING N N 52 3QY N26 H20 SING N N 53 3QY C29 H21 SING N N 54 3QY C30 H22 SING N N 55 # 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 3QY SMILES ACDLabs 12.01 "O(C)C5CCN(c1nccc(n1)Nc4ncc3c(nc(c2cnnc2)c3)c4)CC5" 3QY InChI InChI 1.03 "InChI=1S/C20H22N8O/c1-29-15-3-6-28(7-4-15)20-21-5-2-18(27-20)26-19-9-17-13(10-22-19)8-16(25-17)14-11-23-24-12-14/h2,5,8-12,15,25H,3-4,6-7H2,1H3,(H,23,24)(H,21,22,26,27)" 3QY InChIKey InChI 1.03 ZYQLGVMUVCWJRA-UHFFFAOYSA-N 3QY SMILES_CANONICAL CACTVS 3.385 "COC1CCN(CC1)c2nccc(Nc3cc4[nH]c(cc4cn3)c5c[nH]nc5)n2" 3QY SMILES CACTVS 3.385 "COC1CCN(CC1)c2nccc(Nc3cc4[nH]c(cc4cn3)c5c[nH]nc5)n2" 3QY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COC1CCN(CC1)c2nccc(n2)Nc3cc4c(cc([nH]4)c5c[nH]nc5)cn3" 3QY SMILES "OpenEye OEToolkits" 1.7.6 "COC1CCN(CC1)c2nccc(n2)Nc3cc4c(cc([nH]4)c5c[nH]nc5)cn3" # 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 3QY "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine" 3QY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-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 3QY "Create component" 2014-10-10 RCSB 3QY "Initial release" 2014-11-26 RCSB #