data_H0S # _chem_comp.id H0S _chem_comp.name "N-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-08 _chem_comp.pdbx_modified_date 2019-03-22 _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 225.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H0S _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 5QGK _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 H0S N1 N1 N 0 1 N N N 36.064 -45.562 74.798 -0.149 -1.043 -0.041 N1 H0S 1 H0S N3 N2 N 0 1 Y N N 40.266 -44.760 76.628 4.383 -0.021 -0.072 N3 H0S 2 H0S C4 C1 C 0 1 Y N N 34.258 -46.424 73.526 -1.874 0.530 -0.658 C4 H0S 3 H0S C5 C2 C 0 1 Y N N 34.664 -45.763 74.678 -1.493 -0.659 -0.048 C5 H0S 4 H0S C6 C3 C 0 1 Y N N 33.683 -45.275 75.543 -2.450 -1.464 0.555 C6 H0S 5 H0S C7 C4 C 0 1 Y N N 32.342 -45.494 75.269 -3.777 -1.082 0.546 C7 H0S 6 H0S C8 C5 C 0 1 Y N N 36.856 -45.388 75.888 0.843 -0.086 0.067 C8 H0S 7 H0S C10 C6 C 0 1 Y N N 39.236 -44.990 74.745 2.899 -1.649 -0.254 C10 H0S 8 H0S C1 C7 C 0 1 N N N 30.479 -46.422 73.821 -5.602 0.516 -0.070 C1 H0S 9 H0S C2 C8 C 0 1 Y N N 31.938 -46.171 74.130 -4.153 0.101 -0.063 C2 H0S 10 H0S C3 C9 C 0 1 Y N N 32.917 -46.642 73.277 -3.202 0.909 -0.659 C3 H0S 11 H0S C9 C10 C 0 1 Y N N 38.253 -45.146 75.756 2.201 -0.439 -0.045 C9 H0S 12 H0S N2 N3 N 0 1 Y N N 40.432 -44.774 75.271 4.175 -1.391 -0.271 N2 H0S 13 H0S C11 C11 C 0 1 Y N N 38.983 -44.985 76.961 3.168 0.579 0.072 C11 H0S 14 H0S N4 N4 N 0 1 Y N N 38.452 -45.039 78.184 2.760 1.829 0.284 N4 H0S 15 H0S C12 C12 C 0 1 Y N N 37.142 -45.272 78.165 1.479 2.111 0.382 C12 H0S 16 H0S N5 N5 N 0 1 Y N N 36.333 -45.466 77.115 0.538 1.190 0.279 N5 H0S 17 H0S H1 H1 H 0 1 N N N 36.554 -45.546 73.926 0.088 -1.981 -0.107 H1 H0S 18 H0S H2 H2 H 0 1 N N N 41.002 -44.603 77.286 5.244 0.425 -0.040 H2 H0S 19 H0S H3 H3 H 0 1 N N N 34.997 -46.771 72.819 -1.132 1.158 -1.128 H3 H0S 20 H0S H4 H4 H 0 1 N N N 33.970 -44.726 76.428 -2.157 -2.389 1.031 H4 H0S 21 H0S H5 H5 H 0 1 N N N 31.596 -45.129 75.959 -4.522 -1.708 1.015 H5 H0S 22 H0S H6 H6 H 0 1 N N N 39.035 -45.041 73.685 2.449 -2.623 -0.381 H6 H0S 23 H0S H7 H7 H 0 1 N N N 30.167 -47.375 74.273 -5.813 1.116 0.815 H7 H0S 24 H0S H8 H8 H 0 1 N N N 29.871 -45.604 74.234 -5.807 1.103 -0.965 H8 H0S 25 H0S H9 H9 H 0 1 N N N 30.338 -46.469 72.731 -6.234 -0.373 -0.066 H9 H0S 26 H0S H10 H10 H 0 1 N N N 32.627 -47.194 72.395 -3.499 1.832 -1.133 H10 H0S 27 H0S H11 H11 H 0 1 N N N 36.664 -45.310 79.132 1.186 3.135 0.555 H11 H0S 28 # # 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 H0S C3 C4 DOUB Y N 1 H0S C3 C2 SING Y N 2 H0S C4 C5 SING Y N 3 H0S C1 C2 SING N N 4 H0S C2 C7 DOUB Y N 5 H0S C5 N1 SING N N 6 H0S C5 C6 DOUB Y N 7 H0S C10 N2 DOUB Y N 8 H0S C10 C9 SING Y N 9 H0S N1 C8 SING N N 10 H0S C7 C6 SING Y N 11 H0S N2 N3 SING Y N 12 H0S C9 C8 DOUB Y N 13 H0S C9 C11 SING Y N 14 H0S C8 N5 SING Y N 15 H0S N3 C11 SING Y N 16 H0S C11 N4 DOUB Y N 17 H0S N5 C12 DOUB Y N 18 H0S C12 N4 SING Y N 19 H0S N1 H1 SING N N 20 H0S N3 H2 SING N N 21 H0S C4 H3 SING N N 22 H0S C6 H4 SING N N 23 H0S C7 H5 SING N N 24 H0S C10 H6 SING N N 25 H0S C1 H7 SING N N 26 H0S C1 H8 SING N N 27 H0S C1 H9 SING N N 28 H0S C3 H10 SING N N 29 H0S C12 H11 SING N N 30 # # 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 H0S SMILES ACDLabs 12.01 "N(c1ncnc2nncc12)c3ccc(cc3)C" H0S InChI InChI 1.03 "InChI=1S/C12H11N5/c1-8-2-4-9(5-3-8)16-11-10-6-15-17-12(10)14-7-13-11/h2-7H,1H3,(H2,13,14,15,16,17)" H0S InChIKey InChI 1.03 TZIUGCYEFCFJRQ-UHFFFAOYSA-N H0S SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(Nc2ncnc3[nH]ncc23)cc1" H0S SMILES CACTVS 3.385 "Cc1ccc(Nc2ncnc3[nH]ncc23)cc1" H0S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)Nc2c3cn[nH]c3ncn2" H0S SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)Nc2c3cn[nH]c3ncn2" # # 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 H0S "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" H0S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(4-methylphenyl)-1~{H}-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 H0S "Create component" 2018-06-08 RCSB H0S "Initial release" 2019-03-27 RCSB ##