data_8XE # _chem_comp.id 8XE _chem_comp.name "5-(2-methoxyethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-21 _chem_comp.pdbx_modified_date 2017-04-14 _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 367.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8XE _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 5NHJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8XE C1 C1 C 0 1 Y N N -20.367 14.487 43.501 5.261 -0.784 0.021 C1 8XE 1 8XE C2 C2 C 0 1 Y N N -19.314 14.820 44.315 5.995 0.326 -0.269 C2 8XE 2 8XE C3 C3 C 0 1 Y N N -19.665 16.045 44.856 7.341 -0.048 -0.302 C3 8XE 3 8XE N6 N1 N 0 1 N N N -11.834 14.118 40.849 -4.890 0.274 0.361 N6 8XE 4 8XE C7 C4 C 0 1 Y N N -17.609 12.304 41.095 1.035 1.302 -0.072 C7 8XE 5 8XE C8 C5 C 0 1 Y N N -16.199 12.716 41.091 -0.432 1.215 0.068 C8 8XE 6 8XE C9 C6 C 0 1 Y N N -15.108 12.322 40.327 -1.140 0.086 0.359 C9 8XE 7 8XE C10 C7 C 0 1 Y N N -13.985 13.076 40.758 -2.490 0.453 0.396 C10 8XE 8 8XE C11 C8 C 0 1 Y N N -14.417 13.893 41.770 -2.559 1.815 0.119 C11 8XE 9 8XE C12 C9 C 0 1 N N N -13.547 14.850 42.512 -3.884 2.532 0.075 C12 8XE 10 8XE C13 C10 C 0 1 N N N -12.406 15.263 41.596 -4.967 1.541 -0.352 C13 8XE 11 8XE C14 C11 C 0 1 N N N -12.582 13.103 40.331 -3.713 -0.324 0.662 C14 8XE 12 8XE C15 C12 C 0 1 N N N -10.439 14.350 40.377 -6.135 -0.377 0.776 C15 8XE 13 8XE C16 C13 C 0 1 N N N -10.283 14.834 38.933 -6.615 -1.313 -0.335 C16 8XE 14 8XE O O1 O 0 1 N N N -12.103 12.176 39.680 -3.668 -1.447 1.128 O 8XE 15 8XE O1 O2 O 0 1 N N N -10.878 16.029 38.796 -5.673 -2.374 -0.505 O1 8XE 16 8XE C17 C14 C 0 1 N N N -10.958 16.458 37.434 -6.029 -3.309 -1.525 C17 8XE 17 8XE N5 N2 N 0 1 Y N N -15.752 13.686 41.978 -1.319 2.263 -0.075 N5 8XE 18 8XE C6 C15 C 0 1 Y N N -18.076 11.213 40.350 1.651 2.525 -0.369 C6 8XE 19 8XE C5 C16 C 0 1 Y N N -19.429 10.920 40.452 3.027 2.558 -0.484 C5 8XE 20 8XE N3 N3 N 0 1 Y N N -20.292 11.623 41.219 3.719 1.442 -0.311 N3 8XE 21 8XE N4 N4 N 0 1 Y N N -18.422 13.041 41.865 1.796 0.220 0.089 N4 8XE 22 8XE C4 C17 C 0 1 Y N N -19.750 12.654 41.891 3.112 0.298 -0.031 C4 8XE 23 8XE N2 N5 N 0 1 N N N -20.608 13.392 42.689 3.874 -0.846 0.142 N2 8XE 24 8XE N1 N6 N 0 1 Y N N -20.853 16.467 44.425 7.419 -1.328 -0.044 N1 8XE 25 8XE N N7 N 0 1 Y N N -21.277 15.483 43.580 6.123 -1.817 0.163 N 8XE 26 8XE C C18 C 0 1 N N N -22.570 15.621 42.912 5.764 -3.202 0.480 C 8XE 27 8XE H1 H1 H 0 1 N N N -18.412 14.253 44.494 5.605 1.318 -0.442 H1 8XE 28 8XE H2 H2 H 0 1 N N N -19.046 16.596 45.549 8.174 0.608 -0.507 H2 8XE 29 8XE H3 H3 H 0 1 N N N -15.113 11.576 39.546 -0.736 -0.902 0.530 H3 8XE 30 8XE H4 H4 H 0 1 N N N -13.144 14.365 43.413 -4.119 2.927 1.064 H4 8XE 31 8XE H5 H5 H 0 1 N N N -14.131 15.736 42.802 -3.833 3.352 -0.642 H5 8XE 32 8XE H6 H6 H 0 1 N N N -11.612 15.719 42.206 -4.867 1.350 -1.420 H6 8XE 33 8XE H7 H7 H 0 1 N N N -12.783 16.002 40.874 -5.944 1.988 -0.168 H7 8XE 34 8XE H8 H8 H 0 1 N N N -9.890 13.401 40.474 -5.959 -0.952 1.685 H8 8XE 35 8XE H9 H9 H 0 1 N N N -9.984 15.105 41.035 -6.895 0.381 0.967 H9 8XE 36 8XE H10 H10 H 0 1 N N N -10.752 14.110 38.251 -7.586 -1.729 -0.065 H10 8XE 37 8XE H11 H11 H 0 1 N N N -9.214 14.926 38.691 -6.706 -0.754 -1.267 H11 8XE 38 8XE H12 H12 H 0 1 N N N -11.453 17.439 37.387 -6.987 -3.767 -1.279 H12 8XE 39 8XE H13 H13 H 0 1 N N N -9.944 16.538 37.015 -6.108 -2.792 -2.481 H13 8XE 40 8XE H14 H14 H 0 1 N N N -11.538 15.726 36.853 -5.264 -4.083 -1.591 H14 8XE 41 8XE H15 H15 H 0 1 N N N -16.315 14.156 42.658 -1.077 3.179 -0.283 H15 8XE 42 8XE H16 H16 H 0 1 N N N -17.415 10.629 39.727 1.063 3.421 -0.505 H16 8XE 43 8XE H17 H17 H 0 1 N N N -19.814 10.084 39.887 3.534 3.484 -0.712 H17 8XE 44 8XE H18 H18 H 0 1 N N N -21.559 13.083 42.677 3.443 -1.690 0.348 H18 8XE 45 8XE H19 H19 H 0 1 N N N -23.040 16.568 43.215 5.592 -3.753 -0.445 H19 8XE 46 8XE H20 H20 H 0 1 N N N -22.422 15.617 41.822 6.577 -3.670 1.036 H20 8XE 47 8XE H21 H21 H 0 1 N N N -23.221 14.781 43.196 4.857 -3.213 1.084 H21 8XE 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 8XE C17 O1 SING N N 1 8XE O1 C16 SING N N 2 8XE C16 C15 SING N N 3 8XE O C14 DOUB N N 4 8XE C9 C10 SING Y N 5 8XE C9 C8 DOUB Y N 6 8XE C14 C10 SING N N 7 8XE C14 N6 SING N N 8 8XE C6 C5 DOUB Y N 9 8XE C6 C7 SING Y N 10 8XE C15 N6 SING N N 11 8XE C5 N3 SING Y N 12 8XE C10 C11 DOUB Y N 13 8XE N6 C13 SING N N 14 8XE C8 C7 SING N N 15 8XE C8 N5 SING Y N 16 8XE C7 N4 DOUB Y N 17 8XE N3 C4 DOUB Y N 18 8XE C13 C12 SING N N 19 8XE C11 N5 SING Y N 20 8XE C11 C12 SING N N 21 8XE N4 C4 SING Y N 22 8XE C4 N2 SING N N 23 8XE N2 C1 SING N N 24 8XE C N SING N N 25 8XE C1 N SING Y N 26 8XE C1 C2 DOUB Y N 27 8XE N N1 SING Y N 28 8XE C2 C3 SING Y N 29 8XE N1 C3 DOUB Y N 30 8XE C2 H1 SING N N 31 8XE C3 H2 SING N N 32 8XE C9 H3 SING N N 33 8XE C12 H4 SING N N 34 8XE C12 H5 SING N N 35 8XE C13 H6 SING N N 36 8XE C13 H7 SING N N 37 8XE C15 H8 SING N N 38 8XE C15 H9 SING N N 39 8XE C16 H10 SING N N 40 8XE C16 H11 SING N N 41 8XE C17 H12 SING N N 42 8XE C17 H13 SING N N 43 8XE C17 H14 SING N N 44 8XE N5 H15 SING N N 45 8XE C6 H16 SING N N 46 8XE C5 H17 SING N N 47 8XE N2 H18 SING N N 48 8XE C H19 SING N N 49 8XE C H20 SING N N 50 8XE C H21 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 8XE InChI InChI 1.03 "InChI=1S/C18H21N7O2/c1-24-16(4-7-20-24)23-18-19-6-3-14(22-18)15-11-12-13(21-15)5-8-25(17(12)26)9-10-27-2/h3-4,6-7,11,21H,5,8-10H2,1-2H3,(H,19,22,23)" 8XE InChIKey InChI 1.03 HKLUILZKCLFHGM-UHFFFAOYSA-N 8XE SMILES_CANONICAL CACTVS 3.385 "COCCN1CCc2[nH]c(cc2C1=O)c3ccnc(Nc4ccnn4C)n3" 8XE SMILES CACTVS 3.385 "COCCN1CCc2[nH]c(cc2C1=O)c3ccnc(Nc4ccnn4C)n3" 8XE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c(ccn1)Nc2nccc(n2)c3cc4c([nH]3)CCN(C4=O)CCOC" 8XE SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c(ccn1)Nc2nccc(n2)c3cc4c([nH]3)CCN(C4=O)CCOC" # 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 8XE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(2-methoxyethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-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 8XE "Create component" 2017-03-21 EBI 8XE "Initial release" 2017-04-19 RCSB #