data_E85 # _chem_comp.id E85 _chem_comp.name "3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-27 _chem_comp.pdbx_modified_date 2018-06-01 _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 347.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E85 _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 6FUG _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 E85 N1 N1 N 0 1 Y N N 1.583 -1.180 -9.095 0.635 -3.559 0.205 N1 E85 1 E85 N3 N2 N 0 1 Y N N 2.050 -2.352 -8.529 1.558 -2.508 0.166 N3 E85 2 E85 C4 C1 C 0 1 Y N N 3.316 -2.081 -8.129 0.931 -1.368 0.033 C4 E85 3 E85 C5 C2 C 0 1 Y N N 3.691 -0.697 -8.471 -0.499 -1.658 -0.021 C5 E85 4 E85 C6 C3 C 0 1 Y N N 2.509 -0.207 -9.074 -0.626 -3.056 0.093 C6 E85 5 E85 C8 C4 C 0 1 Y N N 3.510 1.887 -9.392 -2.911 -2.828 -0.054 C8 E85 6 E85 N12 N3 N 0 1 N N N 5.999 -0.237 -7.912 -1.596 0.489 -0.266 N12 E85 7 E85 C15 C5 C 0 1 Y N N 8.241 0.078 -7.328 -3.867 0.848 0.467 C15 E85 8 E85 C17 C6 C 0 1 Y N N 9.471 0.698 -7.455 -5.027 1.607 0.453 C17 E85 9 E85 C20 C7 C 0 1 Y N N 8.644 1.913 -9.382 -3.997 3.159 -1.060 C20 E85 10 E85 C22 C8 C 0 1 Y N N 7.413 1.290 -9.254 -2.838 2.408 -1.045 C22 E85 11 E85 C28 C9 C 0 1 Y N N 3.994 -4.357 -7.568 2.912 0.015 -0.092 C28 E85 12 E85 O24 O1 O 0 1 N N N 10.471 0.365 -6.578 -6.102 1.220 1.189 O24 E85 13 E85 C18 C10 C 0 1 Y N N 9.674 1.616 -8.483 -5.089 2.763 -0.311 C18 E85 14 E85 C14 C11 C 0 1 Y N N 7.188 0.364 -8.202 -2.770 1.249 -0.282 C14 E85 15 E85 C11 C12 C 0 1 Y N N 4.789 0.169 -8.363 -1.666 -0.887 -0.152 C11 E85 16 E85 N10 N4 N 0 1 Y N N 4.649 1.444 -8.834 -2.838 -1.513 -0.162 N10 E85 17 E85 N7 N5 N 0 1 Y N N 2.438 1.088 -9.516 -1.847 -3.591 0.071 N7 E85 18 E85 N26 N6 N 0 1 N N N 4.186 -3.011 -7.621 1.521 -0.104 -0.042 N26 E85 19 E85 C36 C13 C 0 1 Y N N 3.128 -5.085 -8.399 3.672 -0.959 -0.728 C36 E85 20 E85 C34 C14 C 0 1 Y N N 2.932 -6.440 -8.149 5.046 -0.834 -0.780 C34 E85 21 E85 C32 C15 C 0 1 Y N N 3.555 -7.094 -7.084 5.666 0.258 -0.201 C32 E85 22 E85 C31 C16 C 0 1 Y N N 4.418 -6.389 -6.266 4.913 1.229 0.432 C31 E85 23 E85 C29 C17 C 0 1 Y N N 4.622 -5.045 -6.529 3.538 1.111 0.488 C29 E85 24 E85 C38 C18 C 0 1 N N N 5.107 -7.053 -5.093 5.593 2.417 1.063 C38 E85 25 E85 N41 N7 N 0 1 N N N 6.556 -6.914 -5.232 5.706 3.498 0.075 N41 E85 26 E85 H1 H1 H 0 1 N N N 0.665 -1.070 -9.475 0.858 -4.498 0.295 H1 E85 27 E85 H2 H2 H 0 1 N N N 3.456 2.905 -9.748 -3.884 -3.296 -0.067 H2 E85 28 E85 H3 H3 H 0 1 N N N 6.023 -1.042 -7.319 -0.734 0.927 -0.336 H3 E85 29 E85 H4 H4 H 0 1 N N N 8.091 -0.642 -6.537 -3.817 -0.052 1.061 H4 E85 30 E85 H5 H5 H 0 1 N N N 8.808 2.627 -10.175 -4.048 4.060 -1.654 H5 E85 31 E85 H6 H6 H 0 1 N N N 6.623 1.510 -9.957 -1.986 2.719 -1.631 H6 E85 32 E85 H7 H7 H 0 1 N N N 10.145 -0.271 -5.952 -6.113 1.577 2.088 H7 E85 33 E85 H8 H8 H 0 1 N N N 10.633 2.102 -8.587 -5.993 3.355 -0.322 H8 E85 34 E85 H9 H9 H 0 1 N N N 5.049 -2.665 -7.252 0.965 0.691 -0.060 H9 E85 35 E85 H10 H10 H 0 1 N N N 2.621 -4.601 -9.220 3.189 -1.812 -1.180 H10 E85 36 E85 H11 H11 H 0 1 N N N 2.278 -7.003 -8.799 5.638 -1.591 -1.274 H11 E85 37 E85 H12 H12 H 0 1 N N N 3.364 -8.141 -6.901 6.741 0.353 -0.244 H12 E85 38 E85 H13 H13 H 0 1 N N N 5.305 -4.499 -5.895 2.950 1.873 0.979 H13 E85 39 E85 H14 H14 H 0 1 N N N 4.781 -6.574 -4.158 5.006 2.763 1.914 H14 E85 40 E85 H15 H15 H 0 1 N N N 4.842 -8.120 -5.069 6.588 2.129 1.401 H15 E85 41 E85 H16 H16 H 0 1 N N N 7.009 -7.353 -4.456 6.159 4.306 0.473 H16 E85 42 E85 H17 H17 H 0 1 N N N 6.853 -7.350 -6.082 6.191 3.183 -0.752 H17 E85 43 # 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 E85 N7 C8 DOUB Y N 1 E85 N7 C6 SING Y N 2 E85 C8 N10 SING Y N 3 E85 C20 C22 DOUB Y N 4 E85 C20 C18 SING Y N 5 E85 C22 C14 SING Y N 6 E85 N1 C6 SING Y N 7 E85 N1 N3 SING Y N 8 E85 C6 C5 DOUB Y N 9 E85 N10 C11 DOUB Y N 10 E85 N3 C4 DOUB Y N 11 E85 C18 C17 DOUB Y N 12 E85 C5 C11 SING Y N 13 E85 C5 C4 SING Y N 14 E85 C36 C34 DOUB Y N 15 E85 C36 C28 SING Y N 16 E85 C11 N12 SING N N 17 E85 C14 N12 SING N N 18 E85 C14 C15 DOUB Y N 19 E85 C34 C32 SING Y N 20 E85 C4 N26 SING N N 21 E85 N26 C28 SING N N 22 E85 C28 C29 DOUB Y N 23 E85 C17 C15 SING Y N 24 E85 C17 O24 SING N N 25 E85 C32 C31 DOUB Y N 26 E85 C29 C31 SING Y N 27 E85 C31 C38 SING N N 28 E85 N41 C38 SING N N 29 E85 N1 H1 SING N N 30 E85 C8 H2 SING N N 31 E85 N12 H3 SING N N 32 E85 C15 H4 SING N N 33 E85 C20 H5 SING N N 34 E85 C22 H6 SING N N 35 E85 O24 H7 SING N N 36 E85 C18 H8 SING N N 37 E85 N26 H9 SING N N 38 E85 C36 H10 SING N N 39 E85 C34 H11 SING N N 40 E85 C32 H12 SING N N 41 E85 C29 H13 SING N N 42 E85 C38 H14 SING N N 43 E85 C38 H15 SING N N 44 E85 N41 H16 SING N N 45 E85 N41 H17 SING N N 46 # 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 E85 InChI InChI 1.03 "InChI=1S/C18H17N7O/c19-9-11-3-1-4-12(7-11)23-18-15-16(20-10-21-17(15)24-25-18)22-13-5-2-6-14(26)8-13/h1-8,10,26H,9,19H2,(H3,20,21,22,23,24,25)" E85 InChIKey InChI 1.03 OUMZUIUUJCKLOT-UHFFFAOYSA-N E85 SMILES_CANONICAL CACTVS 3.385 "NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1" E85 SMILES CACTVS 3.385 "NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1" E85 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Nc2c3c([nH]n2)ncnc3Nc4cccc(c4)O)CN" E85 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Nc2c3c([nH]n2)ncnc3Nc4cccc(c4)O)CN" # 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 E85 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E85 "Create component" 2018-02-27 EBI E85 "Initial release" 2018-06-06 RCSB #