data_5L7 # _chem_comp.id 5L7 _chem_comp.name "2-methyl-3-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-16 _chem_comp.pdbx_modified_date 2016-07-15 _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 323.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5L7 _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 5E83 _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 5L7 C1 C1 C 0 1 Y N N 25.370 11.706 22.919 2.766 -0.113 0.070 C1 5L7 1 5L7 N1 N1 N 0 1 Y N N 31.194 11.693 22.593 -2.865 1.980 0.446 N1 5L7 2 5L7 C2 C2 C 0 1 Y N N 24.796 10.502 23.301 2.548 -1.475 0.220 C2 5L7 3 5L7 N2 N2 N 0 1 Y N N 29.019 9.960 19.063 -3.387 -2.375 0.522 N2 5L7 4 5L7 C3 C3 C 0 1 Y N N 23.415 10.373 23.374 3.604 -2.361 0.116 C3 5L7 5 5L7 C4 C4 C 0 1 Y N N 22.597 11.455 23.058 4.879 -1.892 -0.137 C4 5L7 6 5L7 C5 C5 C 0 1 Y N N 23.170 12.661 22.678 5.102 -0.530 -0.287 C5 5L7 7 5L7 C6 C6 C 0 1 Y N N 24.550 12.777 22.606 4.044 0.359 -0.183 C6 5L7 8 5L7 C7 C7 C 0 1 N N N 25.157 14.068 22.200 4.284 1.838 -0.346 C7 5L7 9 5L7 C8 C8 C 0 1 N N N 27.608 10.782 23.270 0.419 0.193 0.297 C8 5L7 10 5L7 O2 O1 O 0 1 N N N 22.396 13.746 22.372 6.356 -0.070 -0.535 O2 5L7 11 5L7 O3 O2 O 0 1 N N N 26.736 11.833 22.843 1.726 0.756 0.167 O3 5L7 12 5L7 C9 C9 C 0 1 Y N N 29.005 11.336 23.442 -0.608 1.296 0.271 C9 5L7 13 5L7 C13 C10 C 0 1 Y N N 29.947 11.188 22.440 -1.959 1.009 0.468 C13 5L7 14 5L7 C12 C11 C 0 1 Y N N 31.549 12.354 23.703 -2.525 3.236 0.239 C12 5L7 15 5L7 C11 C12 C 0 1 Y N N 30.632 12.534 24.733 -1.204 3.590 0.036 C11 5L7 16 5L7 C10 C13 C 0 1 Y N N 29.348 12.023 24.600 -0.225 2.606 0.052 C10 5L7 17 5L7 C14 C14 C 0 1 Y N N 29.585 10.460 21.189 -2.386 -0.387 0.705 C14 5L7 18 5L7 N3 N3 N 0 1 Y N N 29.312 10.968 19.990 -3.267 -1.102 -0.051 N3 5L7 19 5L7 C17 C15 C 0 1 N N N 29.250 12.343 19.439 -3.964 -0.624 -1.248 C17 5L7 20 5L7 C19 C16 C 0 1 N N N 30.338 12.504 18.388 -3.692 -1.579 -2.412 C19 5L7 21 5L7 C18 C17 C 0 1 N N N 29.426 13.356 20.562 -5.469 -0.570 -0.975 C18 5L7 22 5L7 C16 C18 C 0 1 Y N N 29.122 8.795 19.737 -2.613 -2.429 1.576 C16 5L7 23 5L7 C15 C19 C 0 1 Y N N 29.470 9.087 21.048 -1.970 -1.200 1.721 C15 5L7 24 5L7 H1 H1 H 0 1 N N N 25.427 9.660 23.543 1.552 -1.844 0.417 H1 5L7 25 5L7 H2 H2 H 0 1 N N N 22.976 9.434 23.676 3.432 -3.421 0.232 H2 5L7 26 5L7 H3 H3 H 0 1 N N N 21.523 11.356 23.108 5.703 -2.586 -0.217 H3 5L7 27 5L7 H4 H4 H 0 1 N N N 25.329 14.689 23.091 4.172 2.111 -1.395 H4 5L7 28 5L7 H5 H5 H 0 1 N N N 26.115 13.879 21.694 3.560 2.392 0.252 H5 5L7 29 5L7 H6 H6 H 0 1 N N N 24.477 14.593 21.513 5.292 2.082 -0.012 H6 5L7 30 5L7 H7 H7 H 0 1 N N N 27.253 10.375 24.228 0.236 -0.494 -0.530 H7 5L7 31 5L7 H8 H8 H 0 1 N N N 27.619 9.983 22.514 0.348 -0.347 1.241 H8 5L7 32 5L7 H9 H9 H 0 1 N N N 21.479 13.518 22.465 6.574 -0.009 -1.475 H9 5L7 33 5L7 H10 H10 H 0 1 N N N 32.550 12.748 23.798 -3.289 3.999 0.227 H10 5L7 34 5L7 H11 H11 H 0 1 N N N 30.916 13.067 25.628 -0.937 4.623 -0.133 H11 5L7 35 5L7 H12 H12 H 0 1 N N N 28.623 12.158 25.389 0.814 2.859 -0.104 H12 5L7 36 5L7 H13 H13 H 0 1 N N N 28.270 12.503 18.965 -3.606 0.372 -1.504 H13 5L7 37 5L7 H14 H14 H 0 1 N N N 30.300 13.522 17.973 -4.129 -2.554 -2.193 H14 5L7 38 5L7 H15 H15 H 0 1 N N N 31.322 12.333 18.850 -4.137 -1.179 -3.323 H15 5L7 39 5L7 H16 H16 H 0 1 N N N 30.179 11.773 17.581 -2.616 -1.686 -2.550 H16 5L7 40 5L7 H17 H17 H 0 1 N N N 28.629 13.220 21.308 -5.663 0.110 -0.146 H17 5L7 41 5L7 H18 H18 H 0 1 N N N 30.405 13.206 21.040 -5.988 -0.215 -1.865 H18 5L7 42 5L7 H19 H19 H 0 1 N N N 29.371 14.374 20.149 -5.828 -1.567 -0.719 H19 5L7 43 5L7 H20 H20 H 0 1 N N N 28.962 7.809 19.328 -2.493 -3.284 2.226 H20 5L7 44 5L7 H21 H21 H 0 1 N N N 29.626 8.361 21.832 -1.268 -0.938 2.499 H21 5L7 45 # 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 5L7 C19 C17 SING N N 1 5L7 N2 C16 DOUB Y N 2 5L7 N2 N3 SING Y N 3 5L7 C17 N3 SING N N 4 5L7 C17 C18 SING N N 5 5L7 C16 C15 SING Y N 6 5L7 N3 C14 SING Y N 7 5L7 C15 C14 DOUB Y N 8 5L7 C14 C13 SING N N 9 5L7 C7 C6 SING N N 10 5L7 O2 C5 SING N N 11 5L7 C13 N1 DOUB Y N 12 5L7 C13 C9 SING Y N 13 5L7 N1 C12 SING Y N 14 5L7 C6 C5 DOUB Y N 15 5L7 C6 C1 SING Y N 16 5L7 C5 C4 SING Y N 17 5L7 O3 C1 SING N N 18 5L7 O3 C8 SING N N 19 5L7 C1 C2 DOUB Y N 20 5L7 C4 C3 DOUB Y N 21 5L7 C8 C9 SING N N 22 5L7 C2 C3 SING Y N 23 5L7 C9 C10 DOUB Y N 24 5L7 C12 C11 DOUB Y N 25 5L7 C10 C11 SING Y N 26 5L7 C2 H1 SING N N 27 5L7 C3 H2 SING N N 28 5L7 C4 H3 SING N N 29 5L7 C7 H4 SING N N 30 5L7 C7 H5 SING N N 31 5L7 C7 H6 SING N N 32 5L7 C8 H7 SING N N 33 5L7 C8 H8 SING N N 34 5L7 O2 H9 SING N N 35 5L7 C12 H10 SING N N 36 5L7 C11 H11 SING N N 37 5L7 C10 H12 SING N N 38 5L7 C17 H13 SING N N 39 5L7 C19 H14 SING N N 40 5L7 C19 H15 SING N N 41 5L7 C19 H16 SING N N 42 5L7 C18 H17 SING N N 43 5L7 C18 H18 SING N N 44 5L7 C18 H19 SING N N 45 5L7 C16 H20 SING N N 46 5L7 C15 H21 SING N N 47 # 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 5L7 SMILES ACDLabs 12.01 "c1(cccc(c1C)O)OCc2cccnc2c3n(ncc3)C(C)C" 5L7 InChI InChI 1.03 "InChI=1S/C19H21N3O2/c1-13(2)22-16(9-11-21-22)19-15(6-5-10-20-19)12-24-18-8-4-7-17(23)14(18)3/h4-11,13,23H,12H2,1-3H3" 5L7 InChIKey InChI 1.03 PHGVAPZBZABAJF-UHFFFAOYSA-N 5L7 SMILES_CANONICAL CACTVS 3.385 "CC(C)n1nccc1c2ncccc2COc3cccc(O)c3C" 5L7 SMILES CACTVS 3.385 "CC(C)n1nccc1c2ncccc2COc3cccc(O)c3C" 5L7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(cccc1OCc2cccnc2c3ccnn3C(C)C)O" 5L7 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(cccc1OCc2cccnc2c3ccnn3C(C)C)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 5L7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-methyl-3-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)phenol" 5L7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-methyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)pyridin-3-yl]methoxy]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 5L7 "Create component" 2015-10-16 RCSB 5L7 "Initial release" 2016-07-20 RCSB #