data_8JM # _chem_comp.id 8JM _chem_comp.name "4-[2-amino-4-ethyl-5-(1H-indazol-5-yl)pyridin-3-yl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-09 _chem_comp.pdbx_modified_date 2017-10-20 _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 330.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8JM _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 5UQV _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 8JM C7 C1 C 0 1 Y N N 15.958 2.295 -115.225 1.629 -2.292 0.160 C7 8JM 1 8JM C9 C2 C 0 1 Y N N 18.029 3.714 -115.070 2.874 -0.121 0.034 C9 8JM 2 8JM C2 C3 C 0 1 N N N 19.214 1.554 -113.302 0.314 1.274 0.150 C2 8JM 3 8JM C10 C4 C 0 1 Y N N 18.262 4.729 -114.124 3.649 -0.190 -1.123 C10 8JM 4 8JM C4 C5 C 0 1 Y N N 17.016 0.313 -113.638 -0.779 -1.001 0.270 C4 8JM 5 8JM C1 C6 C 0 1 N N N 19.146 2.097 -111.871 0.069 1.742 -1.286 C1 8JM 6 8JM C3 C7 C 0 1 Y N N 17.818 1.456 -113.891 0.384 -0.231 0.183 C3 8JM 7 8JM C5 C8 C 0 1 Y N N 15.730 0.244 -114.188 -0.674 -2.389 0.298 C5 8JM 8 8JM N6 N1 N 0 1 Y N N 15.254 1.213 -114.943 0.502 -2.982 0.243 N6 8JM 9 8JM C8 C9 C 0 1 Y N N 17.272 2.478 -114.710 1.609 -0.890 0.127 C8 8JM 10 8JM C11 C10 C 0 1 Y N N 18.964 5.871 -114.485 4.825 0.526 -1.207 C11 8JM 11 8JM C12 C11 C 0 1 Y N N 19.398 6.033 -115.808 5.237 1.314 -0.141 C12 8JM 12 8JM C13 C12 C 0 1 Y N N 19.126 5.046 -116.760 4.467 1.385 1.012 C13 8JM 13 8JM C14 C13 C 0 1 Y N N 18.465 3.883 -116.394 3.294 0.666 1.105 C14 8JM 14 8JM O15 O1 O 0 1 N N N 20.064 7.162 -116.180 6.396 2.018 -0.226 O15 8JM 15 8JM N16 N2 N 0 1 N N N 15.355 3.234 -116.051 2.843 -2.964 0.111 N16 8JM 16 8JM C17 C14 C 0 1 Y N N 17.462 -0.835 -112.795 -2.109 -0.347 0.333 C17 8JM 17 8JM C18 C15 C 0 1 Y N N 18.257 -1.860 -113.352 -2.378 0.595 1.334 C18 8JM 18 8JM C19 C16 C 0 1 Y N N 18.652 -2.930 -112.593 -3.594 1.206 1.407 C19 8JM 19 8JM C20 C17 C 0 1 Y N N 18.254 -3.022 -111.252 -4.589 0.898 0.481 C20 8JM 20 8JM C21 C18 C 0 1 Y N N 17.442 -2.011 -110.686 -4.332 -0.048 -0.532 C21 8JM 21 8JM C22 C19 C 0 1 Y N N 17.045 -0.918 -111.469 -3.081 -0.666 -0.603 C22 8JM 22 8JM C23 C20 C 0 1 Y N N 17.209 -2.399 -109.299 -5.555 -0.143 -1.324 C23 8JM 23 8JM N24 N3 N 0 1 Y N N 17.825 -3.527 -109.094 -6.427 0.675 -0.808 N24 8JM 24 8JM N25 N4 N 0 1 Y N N 18.477 -3.944 -110.259 -5.877 1.331 0.297 N25 8JM 25 8JM H1 H1 H 0 1 N N N 19.675 0.555 -113.290 1.254 1.690 0.513 H1 8JM 26 8JM H2 H2 H 0 1 N N N 19.822 2.231 -113.919 -0.503 1.614 0.787 H2 8JM 27 8JM H3 H3 H 0 1 N N N 17.894 4.619 -113.115 3.330 -0.803 -1.952 H3 8JM 28 8JM H4 H4 H 0 1 N N N 20.162 2.164 -111.455 0.838 1.329 -1.938 H4 8JM 29 8JM H5 H5 H 0 1 N N N 18.687 3.097 -111.880 -0.911 1.400 -1.617 H5 8JM 30 8JM H6 H6 H 0 1 N N N 18.540 1.421 -111.251 0.106 2.831 -1.324 H6 8JM 31 8JM H7 H7 H 0 1 N N N 15.116 -0.622 -113.989 -1.569 -2.989 0.365 H7 8JM 32 8JM H8 H8 H 0 1 N N N 19.175 6.632 -113.749 5.426 0.473 -2.103 H8 8JM 33 8JM H9 H9 H 0 1 N N N 19.432 5.190 -117.786 4.793 1.995 1.842 H9 8JM 34 8JM H10 H10 H 0 1 N N N 18.286 3.109 -117.126 2.695 0.721 2.002 H10 8JM 35 8JM H11 H11 H 0 1 N N N 20.171 7.730 -115.426 6.290 2.909 -0.588 H11 8JM 36 8JM H12 H12 H 0 1 N N N 14.442 2.916 -116.307 2.862 -3.933 0.137 H12 8JM 37 8JM H13 H13 H 0 1 N N N 15.281 4.106 -115.566 3.671 -2.463 0.050 H13 8JM 38 8JM H14 H14 H 0 1 N N N 18.557 -1.800 -114.388 -1.613 0.839 2.056 H14 8JM 39 8JM H15 H15 H 0 1 N N N 19.270 -3.702 -113.028 -3.788 1.930 2.184 H15 8JM 40 8JM H16 H16 H 0 1 N N N 16.420 -0.145 -111.047 -2.874 -1.389 -1.378 H16 8JM 41 8JM H17 H17 H 0 1 N N N 16.629 -1.849 -108.573 -5.708 -0.778 -2.184 H17 8JM 42 8JM H26 H18 H 0 1 N N N 19.019 -4.779 -110.354 -6.333 1.988 0.846 H26 8JM 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 8JM C13 C14 DOUB Y N 1 8JM C13 C12 SING Y N 2 8JM C14 C9 SING Y N 3 8JM O15 C12 SING N N 4 8JM N16 C7 SING N N 5 8JM C12 C11 DOUB Y N 6 8JM C7 N6 DOUB Y N 7 8JM C7 C8 SING Y N 8 8JM C9 C8 SING N N 9 8JM C9 C10 DOUB Y N 10 8JM N6 C5 SING Y N 11 8JM C8 C3 DOUB Y N 12 8JM C11 C10 SING Y N 13 8JM C5 C4 DOUB Y N 14 8JM C3 C4 SING Y N 15 8JM C3 C2 SING N N 16 8JM C4 C17 SING N N 17 8JM C18 C17 DOUB Y N 18 8JM C18 C19 SING Y N 19 8JM C2 C1 SING N N 20 8JM C17 C22 SING Y N 21 8JM C19 C20 DOUB Y N 22 8JM C22 C21 DOUB Y N 23 8JM C20 C21 SING Y N 24 8JM C20 N25 SING Y N 25 8JM C21 C23 SING Y N 26 8JM N25 N24 SING Y N 27 8JM C23 N24 DOUB Y N 28 8JM C2 H1 SING N N 29 8JM C2 H2 SING N N 30 8JM C10 H3 SING N N 31 8JM C1 H4 SING N N 32 8JM C1 H5 SING N N 33 8JM C1 H6 SING N N 34 8JM C5 H7 SING N N 35 8JM C11 H8 SING N N 36 8JM C13 H9 SING N N 37 8JM C14 H10 SING N N 38 8JM O15 H11 SING N N 39 8JM N16 H12 SING N N 40 8JM N16 H13 SING N N 41 8JM C18 H14 SING N N 42 8JM C19 H15 SING N N 43 8JM C22 H16 SING N N 44 8JM C23 H17 SING N N 45 8JM N25 H26 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 8JM SMILES ACDLabs 12.01 "c3(ncc(c1cc2c(cc1)nnc2)c(CC)c3c4ccc(cc4)O)N" 8JM InChI InChI 1.03 "InChI=1S/C20H18N4O/c1-2-16-17(13-5-8-18-14(9-13)10-23-24-18)11-22-20(21)19(16)12-3-6-15(25)7-4-12/h3-11,25H,2H2,1H3,(H2,21,22)(H,23,24)" 8JM InChIKey InChI 1.03 ZHYXJQQBKROZDX-UHFFFAOYSA-N 8JM SMILES_CANONICAL CACTVS 3.385 "CCc1c(cnc(N)c1c2ccc(O)cc2)c3ccc4[nH]ncc4c3" 8JM SMILES CACTVS 3.385 "CCc1c(cnc(N)c1c2ccc(O)cc2)c3ccc4[nH]ncc4c3" 8JM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1c(cnc(c1c2ccc(cc2)O)N)c3ccc4c(c3)cn[nH]4" 8JM SMILES "OpenEye OEToolkits" 2.0.6 "CCc1c(cnc(c1c2ccc(cc2)O)N)c3ccc4c(c3)cn[nH]4" # 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 8JM "SYSTEMATIC NAME" ACDLabs 12.01 "4-[2-amino-4-ethyl-5-(1H-indazol-5-yl)pyridin-3-yl]phenol" 8JM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-azanyl-4-ethyl-5-(1~{H}-indazol-5-yl)pyridin-3-yl]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 8JM "Create component" 2017-02-09 RCSB 8JM "Initial release" 2017-10-25 RCSB #