data_HA6 # _chem_comp.id HA6 _chem_comp.name "2-(1H-pyrazol-4-yloxy)-3H-pyrido[3,4-d]pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-30 _chem_comp.pdbx_modified_date 2016-01-22 _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 229.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HA6 _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 5FPB _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 HA6 C1 C1 C 0 1 Y N N 10.110 2.456 17.981 -2.210 -0.234 -0.016 C1 HA6 1 HA6 N1 N1 N 0 1 Y N N 8.139 4.346 18.417 -2.734 2.450 0.005 N1 HA6 2 HA6 O1 O1 O 0 1 N N N 13.577 3.615 16.152 1.696 -1.390 0.098 O1 HA6 3 HA6 C01 C01 C 0 1 N N N 11.175 1.477 17.734 -1.868 -1.663 -0.025 C01 HA6 4 HA6 N01 N01 N 0 1 N N N 12.298 1.984 17.114 -0.554 -1.988 0.014 N01 HA6 5 HA6 O01 O01 O 0 1 N N N 11.098 0.286 18.050 -2.732 -2.519 -0.065 O01 HA6 6 HA6 C02 C02 C 0 1 N N N 12.418 3.289 16.748 0.399 -1.015 0.060 C02 HA6 7 HA6 N02 N02 N 0 1 Y N N 14.916 6.869 16.863 4.574 0.613 -0.098 N02 HA6 8 HA6 C03 C03 C 0 1 Y N N 14.012 4.957 16.163 2.645 -0.415 0.032 C03 HA6 9 HA6 N03 N03 N 0 1 Y N N 14.445 6.992 15.605 3.563 1.581 -0.038 N03 HA6 10 HA6 C04 C04 C 0 1 Y N N 14.655 5.614 17.211 3.984 -0.610 -0.053 C04 HA6 11 HA6 N04 N04 N 0 1 N N N 11.474 4.193 16.953 0.121 0.263 0.069 N04 HA6 12 HA6 C05 C05 C 0 1 Y N N 13.902 5.853 15.174 2.410 0.967 0.040 C05 HA6 13 HA6 C06 C06 C 0 1 Y N N 10.306 3.778 17.577 -1.156 0.707 0.033 C06 HA6 14 HA6 C07 C07 C 0 1 Y N N 9.287 4.675 17.815 -1.476 2.069 0.041 C07 HA6 15 HA6 C08 C08 C 0 1 Y N N 7.978 3.075 18.792 -3.740 1.593 -0.036 C08 HA6 16 HA6 C09 C09 C 0 1 Y N N 8.922 2.087 18.599 -3.524 0.230 -0.048 C09 HA6 17 HA6 HN01 HN01 H 0 0 N N N 13.059 1.364 16.925 -0.290 -2.921 0.010 HN01 HA6 18 HA6 HN02 HN02 H 0 0 N N N 15.365 7.572 17.415 5.527 0.785 -0.164 HN02 HA6 19 HA6 H04 H04 H 0 1 N N N 14.904 5.169 18.163 4.490 -1.564 -0.081 H04 HA6 20 HA6 H05 H05 H 0 1 N N N 13.456 5.684 14.205 1.443 1.444 0.099 H05 HA6 21 HA6 H07 H07 H 0 1 N N N 9.423 5.699 17.498 -0.689 2.808 0.078 H07 HA6 22 HA6 H08 H08 H 0 1 N N N 7.052 2.803 19.276 -4.752 1.968 -0.065 H08 HA6 23 HA6 H09 H09 H 0 1 N N N 8.745 1.070 18.915 -4.353 -0.460 -0.081 H09 HA6 24 # 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 HA6 C1 C01 SING N N 1 HA6 C1 C06 DOUB Y N 2 HA6 C1 C09 SING Y N 3 HA6 N1 C07 DOUB Y N 4 HA6 N1 C08 SING Y N 5 HA6 O1 C02 SING N N 6 HA6 O1 C03 SING N N 7 HA6 C01 N01 SING N N 8 HA6 C01 O01 DOUB N N 9 HA6 N01 C02 SING N N 10 HA6 C02 N04 DOUB N N 11 HA6 N02 N03 SING Y N 12 HA6 N02 C04 SING Y N 13 HA6 C03 C04 DOUB Y N 14 HA6 C03 C05 SING Y N 15 HA6 N03 C05 DOUB Y N 16 HA6 N04 C06 SING N N 17 HA6 C06 C07 SING Y N 18 HA6 C08 C09 DOUB Y N 19 HA6 N01 HN01 SING N N 20 HA6 N02 HN02 SING N N 21 HA6 C04 H04 SING N N 22 HA6 C05 H05 SING N N 23 HA6 C07 H07 SING N N 24 HA6 C08 H08 SING N N 25 HA6 C09 H09 SING N N 26 # 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 HA6 InChI InChI 1.03 "InChI=1S/C10H7N5O2/c16-9-7-1-2-11-5-8(7)14-10(15-9)17-6-3-12-13-4-6/h1-5H,(H,12,13)(H,14,15,16)" HA6 InChIKey InChI 1.03 MOMKPBKMLHPDGF-UHFFFAOYSA-N HA6 SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=Nc2cnccc12)Oc3c[nH]nc3" HA6 SMILES CACTVS 3.385 "O=C1NC(=Nc2cnccc12)Oc3c[nH]nc3" HA6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cncc2c1C(=O)NC(=N2)Oc3c[nH]nc3" HA6 SMILES "OpenEye OEToolkits" 1.7.6 "c1cncc2c1C(=O)NC(=N2)Oc3c[nH]nc3" # 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 HA6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(1H-pyrazol-4-yloxy)-3H-pyrido[3,4-d]pyrimidin-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 HA6 "Create component" 2015-11-30 EBI HA6 "Initial release" 2016-01-27 RCSB #