data_MMY # _chem_comp.id MMY _chem_comp.name "5-(2-Morpholin-4-yl-7-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-29 _chem_comp.pdbx_modified_date 2011-06-04 _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 376.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MMY _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 3APD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 MMY C1 C1 C 0 1 Y N N 47.654 17.948 31.743 -3.804 0.634 0.142 C1 MMY 1 MMY C2 C2 C 0 1 Y N N 48.806 18.698 31.551 -5.188 0.612 0.169 C2 MMY 2 MMY C3 C3 C 0 1 Y N N 48.702 20.063 31.310 -5.884 1.806 0.106 C3 MMY 3 MMY N4 N4 N 0 1 Y N N 47.514 20.649 31.267 -5.247 2.957 0.022 N4 MMY 4 MMY C5 C5 C 0 1 Y N N 46.393 19.964 31.441 -3.931 3.023 -0.006 C5 MMY 5 MMY C6 C6 C 0 1 Y N N 46.418 18.589 31.688 -3.163 1.867 0.053 C6 MMY 6 MMY N7 N7 N 0 1 N N N 45.268 17.917 31.868 -1.767 1.941 0.024 N7 MMY 7 MMY C8 C8 C 0 1 N N N 44.047 18.560 32.403 -0.995 3.184 -0.069 C8 MMY 8 MMY C9 C9 C 0 1 N N N 43.016 17.448 32.477 0.479 2.743 -0.067 C9 MMY 9 MMY C10 C10 C 0 1 Y N N 43.747 16.281 31.843 0.418 1.238 0.030 C10 MMY 10 MMY C11 C11 C 0 1 Y N N 45.057 16.641 31.523 -0.916 0.852 0.084 C11 MMY 11 MMY N12 N12 N 0 1 Y N N 45.860 15.724 30.951 -1.193 -0.453 0.178 N12 MMY 12 MMY C13 C13 C 0 1 Y N N 45.408 14.486 30.682 -0.226 -1.354 0.224 C13 MMY 13 MMY N14 N14 N 0 1 N N N 46.240 13.537 30.077 -0.563 -2.693 0.322 N14 MMY 14 MMY C15 C15 C 0 1 N N N 45.651 12.324 29.476 0.640 -3.537 0.359 C15 MMY 15 MMY C16 C16 C 0 1 N N N 46.329 11.975 28.153 0.225 -5.001 0.528 C16 MMY 16 MMY O17 O17 O 0 1 N N N 47.764 12.019 28.302 -0.660 -5.366 -0.535 O17 MMY 17 MMY C18 C18 C 0 1 N N N 48.175 13.377 28.588 -1.843 -4.564 -0.601 C18 MMY 18 MMY C19 C19 C 0 1 N N N 47.698 13.733 30.000 -1.448 -3.096 -0.781 C19 MMY 19 MMY N20 N20 N 0 1 Y N N 44.147 14.140 30.980 1.053 -1.017 0.178 N20 MMY 20 MMY C21 C21 C 0 1 Y N N 43.294 14.994 31.575 1.410 0.265 0.073 C21 MMY 21 MMY C22 C22 C 0 1 Y N N 41.984 14.576 31.857 2.842 0.646 0.024 C22 MMY 22 MMY C23 C23 C 0 1 Y N N 41.459 13.476 31.183 3.801 -0.075 0.742 C23 MMY 23 MMY N24 N24 N 0 1 Y N N 40.228 13.075 31.423 5.067 0.296 0.673 N24 MMY 24 MMY C25 C25 C 0 1 Y N N 39.457 13.723 32.316 5.431 1.335 -0.065 C25 MMY 25 MMY N26 N26 N 0 1 N N N 38.209 13.312 32.533 6.766 1.690 -0.112 N26 MMY 26 MMY N29 N29 N 0 1 Y N N 39.934 14.794 32.978 4.552 2.043 -0.760 N29 MMY 27 MMY C30 C30 C 0 1 Y N N 41.169 15.229 32.780 3.269 1.731 -0.747 C30 MMY 28 MMY H1 H1 H 0 1 N N N 47.715 16.886 31.932 -3.235 -0.283 0.194 H1 MMY 29 MMY H2 H2 H 0 1 N N N 49.776 18.225 31.589 -5.719 -0.326 0.237 H2 MMY 30 MMY H3 H3 H 0 1 N N N 49.595 20.650 31.157 -6.964 1.794 0.125 H3 MMY 31 MMY H5 H5 H 0 1 N N N 45.444 20.477 31.391 -3.445 3.985 -0.076 H5 MMY 32 MMY H8 H8 H 0 1 N N N 44.233 18.991 33.398 -1.232 3.708 -0.994 H8 MMY 33 MMY H8A H8A H 0 1 N N N 43.706 19.370 31.741 -1.200 3.822 0.791 H8A MMY 34 MMY H9 H9 H 0 1 N N N 42.720 17.232 33.514 0.969 3.046 -0.992 H9 MMY 35 MMY H9A H9A H 0 1 N N N 42.098 17.703 31.928 1.000 3.159 0.795 H9A MMY 36 MMY H15 H15 H 0 1 N N N 45.779 11.483 30.174 1.195 -3.422 -0.571 H15 MMY 37 MMY H15A H15A H 0 0 N N N 44.581 12.502 29.291 1.268 -3.239 1.198 H15A MMY 38 MMY H16 H16 H 0 1 N N N 46.027 10.962 27.847 1.110 -5.637 0.499 H16 MMY 39 MMY H16A H16A H 0 0 N N N 46.022 12.701 27.386 -0.284 -5.128 1.484 H16A MMY 40 MMY H18 H18 H 0 1 N N N 49.271 13.457 28.532 -2.452 -4.884 -1.446 H18 MMY 41 MMY H18A H18A H 0 0 N N N 47.727 14.066 27.857 -2.411 -4.678 0.322 H18A MMY 42 MMY H19 H19 H 0 1 N N N 47.942 14.783 30.219 -2.344 -2.475 -0.774 H19 MMY 43 MMY H19A H19A H 0 0 N N N 48.198 13.083 30.734 -0.926 -2.973 -1.730 H19A MMY 44 MMY H23 H23 H 0 1 N N N 42.064 12.949 30.460 3.510 -0.922 1.346 H23 MMY 45 MMY HN26 HN26 H 0 0 N N N 38.013 12.520 31.955 7.421 1.181 0.391 HN26 MMY 46 MMY HN2A HN2A H 0 0 N N N 38.105 13.057 33.494 7.048 2.448 -0.647 HN2A MMY 47 MMY H30 H30 H 0 1 N N N 41.541 16.082 33.329 2.558 2.310 -1.319 H30 MMY 48 # 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 MMY C1 C2 DOUB Y N 1 MMY C1 C6 SING Y N 2 MMY C2 C3 SING Y N 3 MMY C3 N4 DOUB Y N 4 MMY N4 C5 SING Y N 5 MMY C5 C6 DOUB Y N 6 MMY C6 N7 SING N N 7 MMY N7 C8 SING N N 8 MMY N7 C11 SING N N 9 MMY C8 C9 SING N N 10 MMY C9 C10 SING N N 11 MMY C10 C11 SING Y N 12 MMY C10 C21 DOUB Y N 13 MMY C11 N12 DOUB Y N 14 MMY N12 C13 SING Y N 15 MMY C13 N14 SING N N 16 MMY C13 N20 DOUB Y N 17 MMY N14 C15 SING N N 18 MMY N14 C19 SING N N 19 MMY C15 C16 SING N N 20 MMY C16 O17 SING N N 21 MMY O17 C18 SING N N 22 MMY C18 C19 SING N N 23 MMY N20 C21 SING Y N 24 MMY C21 C22 SING Y N 25 MMY C22 C23 DOUB Y N 26 MMY C22 C30 SING Y N 27 MMY C23 N24 SING Y N 28 MMY N24 C25 DOUB Y N 29 MMY C25 N26 SING N N 30 MMY C25 N29 SING Y N 31 MMY N29 C30 DOUB Y N 32 MMY C1 H1 SING N N 33 MMY C2 H2 SING N N 34 MMY C3 H3 SING N N 35 MMY C5 H5 SING N N 36 MMY C8 H8 SING N N 37 MMY C8 H8A SING N N 38 MMY C9 H9 SING N N 39 MMY C9 H9A SING N N 40 MMY C15 H15 SING N N 41 MMY C15 H15A SING N N 42 MMY C16 H16 SING N N 43 MMY C16 H16A SING N N 44 MMY C18 H18 SING N N 45 MMY C18 H18A SING N N 46 MMY C19 H19 SING N N 47 MMY C19 H19A SING N N 48 MMY C23 H23 SING N N 49 MMY N26 HN26 SING N N 50 MMY N26 HN2A SING N N 51 MMY C30 H30 SING N N 52 # 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 MMY SMILES ACDLabs 12.01 "n1c4c(c(nc1N2CCOCC2)c3cnc(nc3)N)CCN4c5cccnc5" MMY SMILES_CANONICAL CACTVS 3.370 "Nc1ncc(cn1)c2nc(nc3N(CCc23)c4cccnc4)N5CCOCC5" MMY SMILES CACTVS 3.370 "Nc1ncc(cn1)c2nc(nc3N(CCc23)c4cccnc4)N5CCOCC5" MMY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cnc1)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5" MMY SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cnc1)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5" MMY InChI InChI 1.03 "InChI=1S/C19H20N8O/c20-18-22-10-13(11-23-18)16-15-3-5-27(14-2-1-4-21-12-14)17(15)25-19(24-16)26-6-8-28-9-7-26/h1-2,4,10-12H,3,5-9H2,(H2,20,22,23)" MMY InChIKey InChI 1.03 WZVLQVVHYKFKAZ-UHFFFAOYSA-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 MMY "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(morpholin-4-yl)-7-(pyridin-3-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine" MMY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-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 MMY "Create component" 2010-10-29 PDBJ MMY "Modify aromatic_flag" 2011-06-04 RCSB MMY "Modify descriptor" 2011-06-04 RCSB #