data_MK2 # _chem_comp.id MK2 _chem_comp.name "N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N4-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-22 _chem_comp.pdbx_modified_date 2021-03-13 _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 342.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MK2 _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 3KC3 _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 MK2 C1 C1 C 0 1 Y N N -19.053 42.031 -72.139 5.028 -2.739 0.725 C1 MK2 1 MK2 C2 C2 C 0 1 Y N N -19.971 41.594 -73.071 5.357 -2.198 -0.509 C2 MK2 2 MK2 C3 C3 C 0 1 Y N N -18.896 41.382 -70.935 3.908 -2.319 1.388 C3 MK2 3 MK2 C4 C4 C 0 1 Y N N -20.789 40.499 -72.886 4.563 -1.230 -1.089 C4 MK2 4 MK2 C5 C5 C 0 1 Y N N -19.870 34.120 -64.402 -4.796 -1.039 0.674 C5 MK2 5 MK2 C6 C6 C 0 1 Y N N -20.171 33.145 -63.482 -5.047 -2.331 0.256 C6 MK2 6 MK2 C7 C7 C 0 1 Y N N -19.856 39.356 -69.638 1.859 -0.670 1.234 C7 MK2 7 MK2 C8 C8 C 0 1 Y N N -22.517 35.071 -67.723 -1.889 2.736 0.201 C8 MK2 8 MK2 C9 C9 C 0 1 Y N N -20.866 36.808 -68.143 -0.900 0.558 0.481 C9 MK2 9 MK2 C10 C10 C 0 1 Y N N -24.180 35.100 -69.483 -0.146 4.623 -0.365 C10 MK2 10 MK2 C11 C11 C 0 1 Y N N -19.704 40.275 -70.713 3.095 -1.338 0.820 C11 MK2 11 MK2 C12 C12 C 0 1 Y N N -20.611 39.870 -71.679 3.421 -0.790 -0.433 C12 MK2 12 MK2 C13 C13 C 0 1 Y N N -20.860 34.467 -65.300 -3.580 -0.449 0.322 C13 MK2 13 MK2 C14 C14 C 0 1 Y N N -21.367 35.758 -67.389 -2.019 1.386 0.465 C14 MK2 14 MK2 C15 C15 C 0 1 Y N N -23.035 35.586 -68.891 -0.624 3.278 -0.058 C15 MK2 15 MK2 C16 C16 C 0 1 Y N N -21.405 37.310 -69.309 0.363 1.076 0.219 C16 MK2 16 MK2 C17 C17 C 0 1 Y N N -20.834 38.449 -70.011 1.546 0.193 0.237 C17 MK2 17 MK2 C18 C18 C 0 1 Y N N -22.555 36.647 -69.695 0.510 2.447 -0.050 C18 MK2 18 MK2 C19 C19 C 0 1 Y N N -22.265 32.960 -64.367 -2.984 -2.388 -0.773 C19 MK2 19 MK2 N20 N20 N 0 1 N N N -23.548 32.420 -64.420 -2.053 -3.090 -1.519 N20 MK2 20 MK2 N21 N21 N 0 1 Y N N -23.378 36.824 -70.746 1.587 3.245 -0.333 N21 MK2 21 MK2 N22 N22 N 0 1 Y N N -21.367 32.547 -63.443 -4.131 -2.971 -0.458 N22 MK2 22 MK2 N23 N23 N 0 1 Y N N -24.338 35.886 -70.592 1.146 4.560 -0.518 N23 MK2 23 MK2 N24 N24 N 0 1 Y N N -22.065 33.897 -65.300 -2.710 -1.147 -0.401 N24 MK2 24 MK2 N25 N25 N 0 1 N N N -20.598 35.462 -66.245 -3.286 0.846 0.719 N25 MK2 25 MK2 O26 O26 O 0 1 Y N N -21.302 38.766 -71.261 2.473 0.119 -0.739 O26 MK2 26 MK2 H1 H1 H 0 1 N N N -18.447 42.898 -72.358 5.658 -3.499 1.164 H1 MK2 27 MK2 H2 H2 H 0 1 N N N -20.054 42.141 -73.999 6.245 -2.539 -1.021 H2 MK2 28 MK2 H3 H3 H 0 1 N N N -18.180 41.717 -70.200 3.653 -2.746 2.347 H3 MK2 29 MK2 H4 H4 H 0 1 N N N -21.504 40.167 -73.624 4.830 -0.816 -2.050 H4 MK2 30 MK2 H5 H5 H 0 1 N N N -18.900 34.595 -64.422 -5.525 -0.496 1.256 H5 MK2 31 MK2 H6 H6 H 0 1 N N N -19.417 32.852 -62.767 -5.979 -2.816 0.507 H6 MK2 32 MK2 H7 H7 H 0 1 N N N -19.311 39.364 -68.706 1.304 -0.838 2.145 H7 MK2 33 MK2 H8 H8 H 0 1 N N N -22.944 34.257 -67.157 -2.762 3.371 0.191 H8 MK2 34 MK2 H9 H9 H 0 1 N N N -19.964 37.280 -67.781 -1.015 -0.496 0.688 H9 MK2 35 MK2 H10 H10 H 0 1 N N N -24.808 34.287 -69.149 -0.754 5.511 -0.451 H10 MK2 36 MK2 HN20 HN20 H 0 0 N N N -24.063 32.854 -65.159 -2.245 -3.997 -1.804 HN20 MK2 37 MK2 HN2A HN2A H 0 0 N N N -23.489 31.436 -64.588 -1.209 -2.675 -1.756 HN2A MK2 38 MK2 HN25 HN25 H 0 0 N N N -19.782 36.021 -66.095 -3.958 1.378 1.173 HN25 MK2 39 MK2 HN21 HN21 H 0 0 N N N -23.297 37.500 -71.478 2.507 2.946 -0.395 HN21 MK2 40 # # 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 MK2 C2 C1 DOUB Y N 1 MK2 C1 C3 SING Y N 2 MK2 C1 H1 SING N N 3 MK2 C2 C4 SING Y N 4 MK2 C2 H2 SING N N 5 MK2 C3 C11 DOUB Y N 6 MK2 C3 H3 SING N N 7 MK2 C4 C12 DOUB Y N 8 MK2 C4 H4 SING N N 9 MK2 C13 C5 DOUB Y N 10 MK2 C5 C6 SING Y N 11 MK2 C5 H5 SING N N 12 MK2 C6 N22 DOUB Y N 13 MK2 C6 H6 SING N N 14 MK2 C11 C7 SING Y N 15 MK2 C17 C7 DOUB Y N 16 MK2 C7 H7 SING N N 17 MK2 C15 C8 DOUB Y N 18 MK2 C8 C14 SING Y N 19 MK2 C8 H8 SING N N 20 MK2 C16 C9 SING Y N 21 MK2 C9 C14 DOUB Y N 22 MK2 C9 H9 SING N N 23 MK2 N23 C10 DOUB Y N 24 MK2 C10 C15 SING Y N 25 MK2 C10 H10 SING N N 26 MK2 C12 C11 SING Y N 27 MK2 C12 O26 SING Y N 28 MK2 N25 C13 SING N N 29 MK2 C13 N24 SING Y N 30 MK2 C14 N25 SING N N 31 MK2 C18 C15 SING Y N 32 MK2 C17 C16 SING Y N 33 MK2 C18 C16 DOUB Y N 34 MK2 O26 C17 SING Y N 35 MK2 N21 C18 SING Y N 36 MK2 N24 C19 DOUB Y N 37 MK2 N20 C19 SING N N 38 MK2 C19 N22 SING Y N 39 MK2 N20 HN20 SING N N 40 MK2 N20 HN2A SING N N 41 MK2 N21 N23 SING Y N 42 MK2 N25 HN25 SING N N 43 MK2 N21 HN21 SING N N 44 # # 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 MK2 SMILES ACDLabs 11.02 "n1ccc(nc1N)Nc4cc(c3oc2ccccc2c3)c5c(c4)cnn5" MK2 SMILES_CANONICAL CACTVS 3.352 "Nc1nccc(Nc2cc3cn[nH]c3c(c2)c4oc5ccccc5c4)n1" MK2 SMILES CACTVS 3.352 "Nc1nccc(Nc2cc3cn[nH]c3c(c2)c4oc5ccccc5c4)n1" MK2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)cc(o2)c3cc(cc4c3[nH]nc4)Nc5ccnc(n5)N" MK2 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)cc(o2)c3cc(cc4c3[nH]nc4)Nc5ccnc(n5)N" MK2 InChI InChI 1.03 "InChI=1S/C19H14N6O/c20-19-21-6-5-17(24-19)23-13-7-12-10-22-25-18(12)14(9-13)16-8-11-3-1-2-4-15(11)26-16/h1-10H,(H,22,25)(H3,20,21,23,24)" MK2 InChIKey InChI 1.03 IQDDLNJTLVXFQA-UHFFFAOYSA-N # # 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 MK2 "SYSTEMATIC NAME" ACDLabs 11.02 "N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine" MK2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N4-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MK2 "Create component" 2009-10-22 RCSB MK2 "Modify aromatic_flag" 2011-06-04 RCSB MK2 "Modify descriptor" 2011-06-04 RCSB MK2 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MK2 _pdbx_chem_comp_synonyms.name "N4-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##