data_8G3 # _chem_comp.id 8G3 _chem_comp.name "2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-03 _chem_comp.pdbx_modified_date 2018-03-09 _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 295.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8G3 _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 5XUI _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 8G3 C9 C1 C 0 1 Y N N 18.633 3.534 62.687 -4.011 1.776 -0.005 C9 8G3 1 8G3 C8 C2 C 0 1 Y N N 17.514 2.911 63.276 -5.328 1.339 -0.014 C8 8G3 2 8G3 C5 C3 C 0 1 Y N N 18.484 3.257 61.352 -3.195 0.653 0.000 C5 8G3 3 8G3 C15 C4 C 0 1 Y N N 21.140 5.046 56.930 2.324 0.405 0.038 C15 8G3 4 8G3 C12 C5 C 0 1 Y N N 23.116 4.995 56.237 4.364 0.213 -0.679 C12 8G3 5 8G3 C18 C6 C 0 1 Y N N 24.003 5.447 53.669 6.729 0.004 0.621 C18 8G3 6 8G3 C3 C7 C 0 1 Y N N 17.598 2.377 58.884 -2.127 -1.837 0.006 C3 8G3 7 8G3 C17 C8 C 0 1 Y N N 22.695 5.520 53.930 5.584 0.108 1.343 C17 8G3 8 8G3 C19 C9 C 0 1 Y N N 24.856 5.116 54.842 6.658 -0.006 -0.777 C19 8G3 9 8G3 C4 C10 C 0 1 Y N N 16.915 2.090 59.993 -3.485 -1.698 -0.003 C4 8G3 10 8G3 C2 C11 C 0 1 Y N N 18.812 3.168 59.143 -1.321 -0.697 0.012 C2 8G3 11 8G3 C10 C12 C 0 1 N N N 17.176 2.888 64.696 -6.545 2.228 -0.028 C10 8G3 12 8G3 C20 C13 C 0 1 N N N 20.014 4.948 57.862 0.824 0.548 0.028 C20 8G3 13 8G3 C21 C14 C 0 1 N N N 19.607 3.493 57.923 0.179 -0.840 0.022 C21 8G3 14 8G3 N7 N1 N 0 1 Y N N 16.732 2.302 62.383 -5.342 0.026 -0.009 N7 8G3 15 8G3 N11 N2 N 0 1 Y N N 22.425 4.829 57.345 3.092 0.335 -1.041 N11 8G3 16 8G3 N14 N3 N 0 1 Y N N 20.988 5.334 55.633 3.070 0.338 1.115 N14 8G3 17 8G3 N1 N4 N 0 1 Y N N 19.236 3.582 60.291 -1.863 0.500 0.009 N1 8G3 18 8G3 N16 N5 N 0 1 Y N N 24.460 4.899 56.056 5.498 0.106 -1.383 N16 8G3 19 8G3 N6 N6 N 0 1 Y N N 17.345 2.520 61.209 -4.023 -0.440 -0.006 N6 8G3 20 8G3 N13 N7 N 0 1 Y N N 22.261 5.300 55.199 4.398 0.216 0.687 N13 8G3 21 8G3 O22 O1 O 0 1 N N N 15.745 1.356 59.956 -4.287 -2.787 -0.010 O22 8G3 22 8G3 H1 H1 H 0 1 N N N 19.419 4.095 63.171 -3.681 2.804 -0.006 H1 8G3 23 8G3 H2 H2 H 0 1 N N N 24.410 5.615 52.683 7.683 -0.083 1.120 H2 8G3 24 8G3 H3 H3 H 0 1 N N N 17.292 2.062 57.898 -1.680 -2.821 0.009 H3 8G3 25 8G3 H5 H5 H 0 1 N N N 21.992 5.751 53.143 5.615 0.106 2.423 H5 8G3 26 8G3 H6 H6 H 0 1 N N N 25.919 5.050 54.662 7.563 -0.089 -1.361 H6 8G3 27 8G3 H7 H7 H 0 1 N N N 16.244 2.323 64.842 -6.830 2.438 -1.059 H7 8G3 28 8G3 H8 H8 H 0 1 N N N 17.989 2.406 65.259 -7.368 1.725 0.481 H8 8G3 29 8G3 H9 H9 H 0 1 N N N 17.041 3.918 65.057 -6.318 3.163 0.484 H9 8G3 30 8G3 H10 H10 H 0 1 N N N 20.320 5.296 58.860 0.505 1.093 0.916 H10 8G3 31 8G3 H11 H11 H 0 1 N N N 19.173 5.559 57.502 0.516 1.095 -0.863 H11 8G3 32 8G3 H12 H12 H 0 1 N N N 19.001 3.260 57.035 0.487 -1.387 0.914 H12 8G3 33 8G3 H13 H13 H 0 1 N N N 20.516 2.873 57.920 0.498 -1.385 -0.866 H13 8G3 34 8G3 H4 H4 H 0 1 N N N 15.406 1.255 60.838 -3.809 -3.628 -0.008 H4 8G3 35 # 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 8G3 C18 C17 DOUB Y N 1 8G3 C18 C19 SING Y N 2 8G3 C17 N13 SING Y N 3 8G3 C19 N16 DOUB Y N 4 8G3 N13 N14 SING Y N 5 8G3 N13 C12 SING Y N 6 8G3 N14 C15 DOUB Y N 7 8G3 N16 C12 SING Y N 8 8G3 C12 N11 DOUB Y N 9 8G3 C15 N11 SING Y N 10 8G3 C15 C20 SING N N 11 8G3 C20 C21 SING N N 12 8G3 C21 C2 SING N N 13 8G3 C3 C2 SING Y N 14 8G3 C3 C4 DOUB Y N 15 8G3 C2 N1 DOUB Y N 16 8G3 O22 C4 SING N N 17 8G3 C4 N6 SING Y N 18 8G3 N1 C5 SING Y N 19 8G3 N6 C5 SING Y N 20 8G3 N6 N7 SING Y N 21 8G3 C5 C9 DOUB Y N 22 8G3 N7 C8 DOUB Y N 23 8G3 C9 C8 SING Y N 24 8G3 C8 C10 SING N N 25 8G3 C9 H1 SING N N 26 8G3 C18 H2 SING N N 27 8G3 C3 H3 SING N N 28 8G3 C17 H5 SING N N 29 8G3 C19 H6 SING N N 30 8G3 C10 H7 SING N N 31 8G3 C10 H8 SING N N 32 8G3 C10 H9 SING N N 33 8G3 C20 H10 SING N N 34 8G3 C20 H11 SING N N 35 8G3 C21 H12 SING N N 36 8G3 C21 H13 SING N N 37 8G3 O22 H4 SING N N 38 # 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 8G3 InChI InChI 1.03 "InChI=1S/C14H13N7O/c1-9-7-12-16-10(8-13(22)21(12)18-9)3-4-11-17-14-15-5-2-6-20(14)19-11/h2,5-8,22H,3-4H2,1H3" 8G3 InChIKey InChI 1.03 MHSIAXSVRRVYRX-UHFFFAOYSA-N 8G3 SMILES_CANONICAL CACTVS 3.385 "Cc1cc2nc(CCc3nn4cccnc4n3)cc(O)n2n1" 8G3 SMILES CACTVS 3.385 "Cc1cc2nc(CCc3nn4cccnc4n3)cc(O)n2n1" 8G3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2nc(cc(n2n1)O)CCc3nc4ncccn4n3" 8G3 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2nc(cc(n2n1)O)CCc3nc4ncccn4n3" # 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 8G3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8G3 "Create component" 2017-07-03 PDBJ 8G3 "Initial release" 2018-03-14 RCSB #