data_4GU # _chem_comp.id 4GU _chem_comp.name "N-(2-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 F N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-10 _chem_comp.pdbx_modified_date 2013-08-30 _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 229.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4GU _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 4GU9 _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 4GU C1 C1 C 0 1 Y N N 13.088 26.881 -42.170 -0.679 -0.087 0.039 C1 4GU 1 4GU C2 C2 C 0 1 Y N N 14.125 26.732 -41.225 -1.984 0.433 -0.068 C2 4GU 2 4GU C3 C3 C 0 1 Y N N 15.263 25.974 -41.599 -3.069 -0.454 0.071 C3 4GU 3 4GU N4 N4 N 0 1 N N N 11.962 27.631 -41.839 0.424 0.736 -0.088 N4 4GU 4 4GU N5 N5 N 0 1 Y N N 15.480 26.719 -39.510 -3.824 1.622 -0.298 N5 4GU 5 4GU N6 N6 N 0 1 Y N N 13.277 26.311 -43.374 -0.535 -1.387 0.271 N6 4GU 6 4GU N7 N7 N 0 1 Y N N 15.332 25.433 -42.807 -2.820 -1.743 0.297 N7 4GU 7 4GU N8 N8 N 0 1 Y N N 16.100 25.981 -40.537 -4.201 0.292 -0.073 N8 4GU 8 4GU C9 C9 C 0 1 Y N N 10.711 27.596 -42.488 1.709 0.184 -0.117 C9 4GU 9 4GU C10 C10 C 0 1 Y N N 14.357 25.593 -43.667 -1.584 -2.180 0.400 C10 4GU 10 4GU C11 C11 C 0 1 Y N N 14.324 27.182 -39.906 -2.525 1.717 -0.297 C11 4GU 11 4GU C12 C12 C 0 1 Y N N 9.761 28.570 -42.136 2.816 0.982 0.150 C12 4GU 12 4GU F13 F13 F 0 1 N N N 10.069 29.512 -41.227 2.653 2.292 0.438 F13 4GU 13 4GU C14 C14 C 0 1 Y N N 10.355 26.614 -43.435 1.881 -1.163 -0.407 C14 4GU 14 4GU C15 C15 C 0 1 Y N N 8.487 28.563 -42.706 4.085 0.432 0.120 C15 4GU 15 4GU C16 C16 C 0 1 Y N N 9.085 26.618 -44.014 3.151 -1.705 -0.435 C16 4GU 16 4GU C17 C17 C 0 1 Y N N 8.150 27.590 -43.653 4.252 -0.909 -0.175 C17 4GU 17 4GU HN4 HN4 H 0 1 N N N 12.050 28.257 -41.064 0.307 1.697 -0.158 HN4 4GU 18 4GU HN8 HN8 H 0 1 N N N 16.997 25.542 -40.489 -5.111 -0.041 -0.028 HN8 4GU 19 4GU H10 H10 H 0 1 N N N 14.432 25.130 -44.640 -1.420 -3.230 0.588 H10 4GU 20 4GU H11 H11 H 0 1 N N N 13.648 27.795 -39.329 -1.958 2.624 -0.446 H11 4GU 21 4GU H14 H14 H 0 1 N N N 11.070 25.854 -43.714 1.023 -1.786 -0.610 H14 4GU 22 4GU H15 H15 H 0 1 N N N 7.761 29.309 -42.416 4.946 1.050 0.327 H15 4GU 23 4GU H16 H16 H 0 1 N N N 8.825 25.866 -44.744 3.286 -2.753 -0.660 H16 4GU 24 4GU H17 H17 H 0 1 N N N 7.169 27.591 -44.104 5.244 -1.336 -0.199 H17 4GU 25 # 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 4GU C1 C2 DOUB Y N 1 4GU C1 N4 SING N N 2 4GU C1 N6 SING Y N 3 4GU C2 C3 SING Y N 4 4GU C2 C11 SING Y N 5 4GU C3 N7 DOUB Y N 6 4GU C3 N8 SING Y N 7 4GU N4 C9 SING N N 8 4GU N5 N8 SING Y N 9 4GU N5 C11 DOUB Y N 10 4GU N6 C10 DOUB Y N 11 4GU N7 C10 SING Y N 12 4GU C9 C12 DOUB Y N 13 4GU C9 C14 SING Y N 14 4GU C12 F13 SING N N 15 4GU C12 C15 SING Y N 16 4GU C14 C16 DOUB Y N 17 4GU C15 C17 DOUB Y N 18 4GU C16 C17 SING Y N 19 4GU N4 HN4 SING N N 20 4GU N8 HN8 SING N N 21 4GU C10 H10 SING N N 22 4GU C11 H11 SING N N 23 4GU C14 H14 SING N N 24 4GU C15 H15 SING N N 25 4GU C16 H16 SING N N 26 4GU C17 H17 SING N N 27 # 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 4GU SMILES ACDLabs 12.01 Fc1ccccc1Nc2ncnc3c2cnn3 4GU InChI InChI 1.03 "InChI=1S/C11H8FN5/c12-8-3-1-2-4-9(8)16-10-7-5-15-17-11(7)14-6-13-10/h1-6H,(H2,13,14,15,16,17)" 4GU InChIKey InChI 1.03 MEYYGZBRFGDWPZ-UHFFFAOYSA-N 4GU SMILES_CANONICAL CACTVS 3.370 "Fc1ccccc1Nc2ncnc3[nH]ncc23" 4GU SMILES CACTVS 3.370 "Fc1ccccc1Nc2ncnc3[nH]ncc23" 4GU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)Nc2c3cn[nH]c3ncn2)F" 4GU SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)Nc2c3cn[nH]c3ncn2)F" # 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 4GU "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" 4GU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(2-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-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 4GU "Create component" 2012-09-10 RCSB 4GU "Initial release" 2013-09-04 RCSB #