data_B4K # _chem_comp.id B4K _chem_comp.name "~{N}-[6-[3,4-bis(oxidanyl)phenyl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-08 _chem_comp.pdbx_modified_date 2017-10-27 _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 284.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B4K _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 5OY4 _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 B4K C10 C1 C 0 1 Y N N 104.918 61.217 45.149 -0.870 -0.350 0.001 C10 B4K 1 B4K C13 C2 C 0 1 Y N N 106.307 59.402 46.650 1.852 -0.310 -0.007 C13 B4K 2 B4K C15 C3 C 0 1 Y N N 104.414 63.511 44.209 -3.034 -1.582 0.087 C15 B4K 3 B4K C17 C4 C 0 1 Y N N 102.493 63.836 42.788 -5.125 -0.409 0.023 C17 B4K 4 B4K C21 C5 C 0 1 Y N N 102.974 61.656 43.679 -3.066 0.828 -0.051 C21 B4K 5 B4K C01 C6 C 0 1 N N N 110.180 57.492 48.337 6.806 -1.151 -0.052 C01 B4K 6 B4K C02 C7 C 0 1 N N N 109.069 58.243 47.665 5.610 -0.235 -0.018 C02 B4K 7 B4K O03 O1 O 0 1 N N N 109.283 59.176 46.894 5.768 0.967 0.021 O03 B4K 8 B4K N04 N1 N 0 1 N N N 107.810 57.808 47.983 4.365 -0.751 -0.030 N04 B4K 9 B4K C05 C8 C 0 1 Y N N 106.587 58.278 47.538 3.255 0.100 0.001 C05 B4K 10 B4K N06 N2 N 0 1 Y N N 105.464 57.687 47.909 3.284 1.406 0.043 N06 B4K 11 B4K N07 N3 N 0 1 Y N N 104.451 58.390 47.290 1.981 1.914 0.064 N07 B4K 12 B4K C08 C9 C 0 1 Y N N 104.914 59.414 46.536 1.090 0.875 0.033 C08 B4K 13 B4K N09 N4 N 0 1 Y N N 104.194 60.275 45.816 -0.235 0.812 0.036 N09 B4K 14 B4K C11 C10 C 0 1 Y N N 106.328 61.285 45.195 -0.169 -1.560 -0.040 C11 B4K 15 B4K C12 C11 C 0 1 Y N N 107.038 60.364 45.960 1.198 -1.548 -0.045 C12 B4K 16 B4K C14 C12 C 0 1 Y N N 104.102 62.153 44.341 -2.352 -0.368 0.013 C14 B4K 17 B4K C16 C13 C 0 1 Y N N 103.616 64.347 43.440 -4.414 -1.598 0.092 C16 B4K 18 B4K O18 O2 O 0 1 N N N 101.657 64.573 42.017 -6.484 -0.431 0.023 O18 B4K 19 B4K C19 C14 C 0 1 Y N N 102.176 62.479 42.914 -4.448 0.806 -0.052 C19 B4K 20 B4K O20 O3 O 0 1 N N N 101.087 61.958 42.286 -5.147 1.970 -0.120 O20 B4K 21 B4K H1 H1 H 0 1 N N N 105.283 63.912 44.710 -2.483 -2.509 0.137 H1 B4K 22 B4K H2 H2 H 0 1 N N N 102.724 60.609 43.769 -2.540 1.770 -0.109 H2 B4K 23 B4K H3 H3 H 0 1 N N N 111.148 57.912 48.025 6.469 -2.187 -0.084 H3 B4K 24 B4K H4 H4 H 0 1 N N N 110.076 57.582 49.428 7.404 -0.935 -0.937 H4 B4K 25 B4K H5 H5 H 0 1 N N N 110.131 56.431 48.051 7.410 -0.993 0.842 H5 B4K 26 B4K H6 H6 H 0 1 N N N 107.769 57.044 48.627 4.239 -1.712 -0.061 H6 B4K 27 B4K H8 H8 H 0 1 N N N 106.853 62.048 44.639 -0.705 -2.497 -0.068 H8 B4K 28 B4K H9 H9 H 0 1 N N N 108.116 60.395 46.016 1.760 -2.470 -0.077 H9 B4K 29 B4K H10 H10 H 0 1 N N N 103.865 65.394 43.346 -4.941 -2.539 0.150 H10 B4K 30 B4K H11 H11 H 0 1 N N N 101.957 65.474 41.996 -6.876 -0.492 -0.859 H11 B4K 31 B4K H12 H12 H 0 1 N N N 101.023 61.030 42.479 -5.347 2.360 0.743 H12 B4K 32 B4K H7 H7 H 0 1 N N N 103.481 58.167 47.388 1.746 2.854 0.095 H7 B4K 33 # 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 B4K O18 C17 SING N N 1 B4K O20 C19 SING N N 2 B4K C17 C19 DOUB Y N 3 B4K C17 C16 SING Y N 4 B4K C19 C21 SING Y N 5 B4K C16 C15 DOUB Y N 6 B4K C21 C14 DOUB Y N 7 B4K C15 C14 SING Y N 8 B4K C14 C10 SING N N 9 B4K C10 C11 SING Y N 10 B4K C10 N09 DOUB Y N 11 B4K C11 C12 DOUB Y N 12 B4K N09 C08 SING Y N 13 B4K C12 C13 SING Y N 14 B4K C08 C13 DOUB Y N 15 B4K C08 N07 SING Y N 16 B4K C13 C05 SING Y N 17 B4K O03 C02 DOUB N N 18 B4K N07 N06 SING Y N 19 B4K C05 N06 DOUB Y N 20 B4K C05 N04 SING N N 21 B4K C02 N04 SING N N 22 B4K C02 C01 SING N N 23 B4K C15 H1 SING N N 24 B4K C21 H2 SING N N 25 B4K C01 H3 SING N N 26 B4K C01 H4 SING N N 27 B4K C01 H5 SING N N 28 B4K N04 H6 SING N N 29 B4K C11 H8 SING N N 30 B4K C12 H9 SING N N 31 B4K C16 H10 SING N N 32 B4K O18 H11 SING N N 33 B4K O20 H12 SING N N 34 B4K N07 H7 SING N N 35 # 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 B4K InChI InChI 1.03 "InChI=1S/C14H12N4O3/c1-7(19)15-13-9-3-4-10(16-14(9)18-17-13)8-2-5-11(20)12(21)6-8/h2-6,20-21H,1H3,(H2,15,16,17,18,19)" B4K InChIKey InChI 1.03 ZIVJGKMCTSKCAR-UHFFFAOYSA-N B4K SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1n[nH]c2nc(ccc12)c3ccc(O)c(O)c3" B4K SMILES CACTVS 3.385 "CC(=O)Nc1n[nH]c2nc(ccc12)c3ccc(O)c(O)c3" B4K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1c2ccc(nc2[nH]n1)c3ccc(c(c3)O)O" B4K SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1c2ccc(nc2[nH]n1)c3ccc(c(c3)O)O" # 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 B4K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[6-[3,4-bis(oxidanyl)phenyl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B4K "Create component" 2017-09-08 EBI B4K "Initial release" 2017-11-01 RCSB #