data_5E5 # _chem_comp.id 5E5 _chem_comp.name "3-methyl-5-(pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-15 _chem_comp.pdbx_modified_date 2015-10-23 _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 210.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5E5 _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 5DHJ _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 5E5 C7 C1 C 0 1 Y N N 22.575 35.448 0.375 -0.451 -0.627 0.014 C7 5E5 1 5E5 C2 C2 C 0 1 Y N N 23.427 37.940 0.544 -3.006 -1.021 0.025 C2 5E5 2 5E5 C10 C3 C 0 1 Y N N 22.890 35.489 3.117 -1.160 2.074 -0.043 C10 5E5 3 5E5 N3 N1 N 0 1 Y N N 23.788 38.647 1.585 -4.018 -0.141 0.007 N3 5E5 4 5E5 C6 C4 C 0 1 Y N N 23.033 36.640 0.986 -1.825 -0.307 0.008 C6 5E5 5 5E5 C1 C5 C 0 1 N N N 23.471 38.453 -0.882 -3.135 -2.522 0.057 C1 5E5 6 5E5 N4 N2 N 0 1 Y N N 23.651 37.883 2.757 -3.516 1.166 -0.022 N4 5E5 7 5E5 C5 C6 C 0 1 Y N N 23.193 36.639 2.397 -2.198 1.119 -0.022 C5 5E5 8 5E5 C8 C7 C 0 1 Y N N 22.303 34.344 1.193 0.463 0.404 -0.009 C8 5E5 9 5E5 N9 N3 N 0 1 Y N N 22.471 34.402 2.511 0.089 1.687 -0.036 N9 5E5 10 5E5 C11 C8 C 0 1 Y N N 21.829 33.045 0.655 1.911 0.080 -0.003 C11 5E5 11 5E5 C12 C9 C 0 1 Y N N 21.914 32.744 -0.713 2.866 1.097 0.085 C12 5E5 12 5E5 C13 C10 C 0 1 Y N N 21.463 31.495 -1.135 4.204 0.741 0.087 C13 5E5 13 5E5 C14 C11 C 0 1 Y N N 20.950 30.606 -0.198 4.549 -0.595 0.003 C14 5E5 14 5E5 N15 N4 N 0 1 Y N N 20.895 30.917 1.091 3.625 -1.533 -0.079 N15 5E5 15 5E5 C16 C12 C 0 1 Y N N 21.310 32.089 1.539 2.340 -1.244 -0.079 C16 5E5 16 5E5 H1 H1 H 0 1 N N N 22.439 35.391 -0.695 -0.123 -1.655 0.040 H1 5E5 17 5E5 H2 H2 H 0 1 N N N 23.001 35.490 4.191 -1.397 3.128 -0.066 H2 5E5 18 5E5 H3 H3 H 0 1 N N N 24.113 39.592 1.551 -4.959 -0.375 0.013 H3 5E5 19 5E5 H4 H4 H 0 1 N N N 22.507 38.918 -1.135 -3.166 -2.861 1.093 H4 5E5 20 5E5 H5 H5 H 0 1 N N N 24.274 39.199 -0.979 -4.054 -2.818 -0.449 H5 5E5 21 5E5 H6 H6 H 0 1 N N N 23.665 37.615 -1.567 -2.280 -2.971 -0.448 H6 5E5 22 5E5 H7 H7 H 0 1 N N N 22.316 33.458 -1.417 2.568 2.133 0.149 H7 5E5 23 5E5 H8 H8 H 0 1 N N N 21.512 31.221 -2.178 4.970 1.500 0.154 H8 5E5 24 5E5 H9 H9 H 0 1 N N N 20.589 29.642 -0.526 5.592 -0.876 0.005 H9 5E5 25 5E5 H10 H10 H 0 1 N N N 21.249 32.312 2.594 1.612 -2.040 -0.143 H10 5E5 26 # 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 5E5 C13 C12 DOUB Y N 1 5E5 C13 C14 SING Y N 2 5E5 C1 C2 SING N N 3 5E5 C12 C11 SING Y N 4 5E5 C14 N15 DOUB Y N 5 5E5 C7 C6 SING Y N 6 5E5 C7 C8 DOUB Y N 7 5E5 C2 C6 DOUB Y N 8 5E5 C2 N3 SING Y N 9 5E5 C11 C8 SING N N 10 5E5 C11 C16 DOUB Y N 11 5E5 C6 C5 SING Y N 12 5E5 N15 C16 SING Y N 13 5E5 C8 N9 SING Y N 14 5E5 N3 N4 SING Y N 15 5E5 C5 N4 DOUB Y N 16 5E5 C5 C10 SING Y N 17 5E5 N9 C10 DOUB Y N 18 5E5 C7 H1 SING N N 19 5E5 C10 H2 SING N N 20 5E5 N3 H3 SING N N 21 5E5 C1 H4 SING N N 22 5E5 C1 H5 SING N N 23 5E5 C1 H6 SING N N 24 5E5 C12 H7 SING N N 25 5E5 C13 H8 SING N N 26 5E5 C14 H9 SING N N 27 5E5 C16 H10 SING N N 28 # 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 5E5 SMILES ACDLabs 12.01 "c1c3c(nnc3cnc1c2cnccc2)C" 5E5 InChI InChI 1.03 "InChI=1S/C12H10N4/c1-8-10-5-11(9-3-2-4-13-6-9)14-7-12(10)16-15-8/h2-7H,1H3,(H,15,16)" 5E5 InChIKey InChI 1.03 UQUBWQXJXQJXPB-UHFFFAOYSA-N 5E5 SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]nc2cnc(cc12)c3cccnc3" 5E5 SMILES CACTVS 3.385 "Cc1[nH]nc2cnc(cc12)c3cccnc3" 5E5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c2cc(ncc2n[nH]1)c3cccnc3" 5E5 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c2cc(ncc2n[nH]1)c3cccnc3" # 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 5E5 "SYSTEMATIC NAME" ACDLabs 12.01 "3-methyl-5-(pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridine" 5E5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-methyl-5-pyridin-3-yl-2H-pyrazolo[3,4-c]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5E5 "Create component" 2015-09-15 RCSB 5E5 "Initial release" 2015-10-28 RCSB #