data_15J # _chem_comp.id 15J _chem_comp.name "(1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl}piperidin-4-yl)methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-12 _chem_comp.pdbx_modified_date 2012-12-07 _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 415.488 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 15J _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 4HEU _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 15J O2 O2 O 0 1 N N N 15.072 84.585 33.929 -8.616 -1.944 -1.184 O2 15J 1 15J C24 C24 C 0 1 N N N 14.668 85.917 33.585 -7.291 -2.397 -0.897 C24 15J 2 15J C21 C21 C 0 1 N N N 13.443 86.364 34.394 -6.472 -1.242 -0.317 C21 15J 3 15J C22 C22 C 0 1 N N N 13.750 86.340 35.899 -5.093 -1.755 0.106 C22 15J 4 15J C23 C23 C 0 1 N N N 12.534 86.796 36.719 -4.257 -0.585 0.629 C23 15J 5 15J C20 C20 C 0 1 N N N 13.088 87.798 33.968 -6.299 -0.153 -1.380 C20 15J 6 15J C19 C19 C 0 1 N N N 11.932 88.410 34.775 -5.428 0.971 -0.814 C19 15J 7 15J N2 N2 N 0 1 N N N 12.005 88.112 36.233 -4.120 0.429 -0.424 N2 15J 8 15J C4 C4 C 0 1 Y N N 11.414 89.008 37.151 -3.256 1.447 -0.027 C4 15J 9 15J N1 N1 N 0 1 Y N N 10.177 89.479 36.883 -3.674 2.702 -0.036 N1 15J 10 15J C3 C3 C 0 1 Y N N 9.544 90.312 37.700 -2.888 3.697 0.333 C3 15J 11 15J C2 C2 C 0 1 Y N N 10.144 90.735 38.884 -1.592 3.463 0.744 C2 15J 12 15J C1 C1 C 0 1 Y N N 11.421 90.273 39.198 -1.110 2.160 0.769 C1 15J 13 15J C5 C5 C 0 1 Y N N 12.066 89.391 38.328 -1.959 1.134 0.382 C5 15J 14 15J O1 O1 O 0 1 N N N 13.328 88.915 38.575 -1.532 -0.157 0.395 O1 15J 15 15J C6 C6 C 0 1 Y N N 13.794 88.710 39.845 -0.233 -0.397 0.720 C6 15J 16 15J C11 C11 C 0 1 Y N N 15.056 89.193 40.194 0.165 -0.368 2.049 C11 15J 17 15J C10 C10 C 0 1 Y N N 15.562 88.984 41.480 1.484 -0.611 2.380 C10 15J 18 15J C7 C7 C 0 1 Y N N 13.051 87.994 40.783 0.691 -0.675 -0.276 C7 15J 19 15J C8 C8 C 0 1 Y N N 13.558 87.789 42.065 2.010 -0.919 0.053 C8 15J 20 15J C9 C9 C 0 1 Y N N 14.814 88.272 42.427 2.411 -0.884 1.383 C9 15J 21 15J N3 N3 N 0 1 N N N 15.230 88.027 43.682 3.748 -1.130 1.717 N3 15J 22 15J C12 C12 C 0 1 Y N N 16.468 88.167 44.181 4.754 -0.786 0.837 C12 15J 23 15J N5 N5 N 0 1 Y N N 17.603 88.290 43.492 6.090 -0.934 1.077 N5 15J 24 15J C14 C14 C 0 1 Y N N 18.595 88.407 44.376 6.762 -0.477 -0.045 C14 15J 25 15J C18 C18 C 0 1 Y N N 19.974 88.569 44.233 8.101 -0.375 -0.389 C18 15J 26 15J C17 C17 C 0 1 Y N N 20.787 88.660 45.366 8.457 0.139 -1.619 C17 15J 27 15J C16 C16 C 0 1 Y N N 20.217 88.592 46.642 7.483 0.556 -2.514 C16 15J 28 15J C15 C15 C 0 1 Y N N 18.837 88.435 46.783 6.148 0.462 -2.189 C15 15J 29 15J C13 C13 C 0 1 Y N N 18.028 88.343 45.648 5.771 -0.057 -0.948 C13 15J 30 15J N4 N4 N 0 1 Y N N 16.715 88.192 45.490 4.569 -0.275 -0.354 N4 15J 31 15J H1 H1 H 0 1 N N N 15.830 84.340 33.412 -9.193 -2.626 -1.556 H1 15J 32 15J H2 H2 H 0 1 N N N 15.501 86.606 33.789 -7.334 -3.211 -0.174 H2 15J 33 15J H3 H3 H 0 1 N N N 14.419 85.949 32.514 -6.821 -2.750 -1.815 H3 15J 34 15J H4 H4 H 0 1 N N N 12.596 85.696 34.180 -6.988 -0.828 0.549 H4 15J 35 15J H5 H5 H 0 1 N N N 14.019 85.315 36.195 -5.208 -2.501 0.893 H5 15J 36 15J H6 H6 H 0 1 N N N 14.595 87.014 36.104 -4.593 -2.205 -0.752 H6 15J 37 15J H7 H7 H 0 1 N N N 11.741 86.039 36.633 -4.751 -0.145 1.495 H7 15J 38 15J H8 H8 H 0 1 N N N 12.832 86.898 37.773 -3.269 -0.945 0.918 H8 15J 39 15J H9 H9 H 0 1 N N N 13.978 88.431 34.100 -5.818 -0.578 -2.261 H9 15J 40 15J H10 H10 H 0 1 N N N 12.802 87.785 32.906 -7.275 0.246 -1.654 H10 15J 41 15J H11 H11 H 0 1 N N N 11.953 89.502 34.641 -5.291 1.741 -1.573 H11 15J 42 15J H12 H12 H 0 1 N N N 10.984 88.011 34.385 -5.916 1.404 0.059 H12 15J 43 15J H13 H13 H 0 1 N N N 8.556 90.665 37.445 -3.265 4.708 0.312 H13 15J 44 15J H14 H14 H 0 1 N N N 9.627 91.411 39.549 -0.958 4.284 1.043 H14 15J 45 15J H15 H15 H 0 1 N N N 11.908 90.594 40.107 -0.099 1.951 1.087 H15 15J 46 15J H16 H16 H 0 1 N N N 15.645 89.731 39.466 -0.556 -0.155 2.825 H16 15J 47 15J H17 H17 H 0 1 N N N 16.534 89.373 41.745 1.794 -0.587 3.414 H17 15J 48 15J H18 H18 H 0 1 N N N 12.082 87.598 40.516 0.379 -0.702 -1.310 H18 15J 49 15J H19 H19 H 0 1 N N N 12.968 87.247 42.789 2.729 -1.136 -0.722 H19 15J 50 15J H20 H20 H 0 1 N N N 14.533 87.701 44.321 3.967 -1.541 2.568 H20 15J 51 15J H21 H21 H 0 1 N N N 17.694 88.294 42.496 6.494 -1.292 1.883 H21 15J 52 15J H22 H22 H 0 1 N N N 20.412 88.624 43.247 8.863 -0.697 0.305 H22 15J 53 15J H23 H23 H 0 1 N N N 21.854 88.783 45.257 9.500 0.218 -1.886 H23 15J 54 15J H24 H24 H 0 1 N N N 20.845 88.661 47.518 7.774 0.957 -3.474 H24 15J 55 15J H25 H25 H 0 1 N N N 18.396 88.385 47.768 5.396 0.789 -2.891 H25 15J 56 # 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 15J C24 O2 SING N N 1 15J C24 C21 SING N N 2 15J C20 C21 SING N N 3 15J C20 C19 SING N N 4 15J C21 C22 SING N N 5 15J C19 N2 SING N N 6 15J C22 C23 SING N N 7 15J N2 C23 SING N N 8 15J N2 C4 SING N N 9 15J N1 C4 DOUB Y N 10 15J N1 C3 SING Y N 11 15J C4 C5 SING Y N 12 15J C3 C2 DOUB Y N 13 15J C5 O1 SING N N 14 15J C5 C1 DOUB Y N 15 15J O1 C6 SING N N 16 15J C2 C1 SING Y N 17 15J C6 C11 DOUB Y N 18 15J C6 C7 SING Y N 19 15J C11 C10 SING Y N 20 15J C7 C8 DOUB Y N 21 15J C10 C9 DOUB Y N 22 15J C8 C9 SING Y N 23 15J C9 N3 SING N N 24 15J N5 C12 SING Y N 25 15J N5 C14 SING Y N 26 15J N3 C12 SING N N 27 15J C12 N4 DOUB Y N 28 15J C18 C14 DOUB Y N 29 15J C18 C17 SING Y N 30 15J C14 C13 SING Y N 31 15J C17 C16 DOUB Y N 32 15J N4 C13 SING Y N 33 15J C13 C15 DOUB Y N 34 15J C16 C15 SING Y N 35 15J O2 H1 SING N N 36 15J C24 H2 SING N N 37 15J C24 H3 SING N N 38 15J C21 H4 SING N N 39 15J C22 H5 SING N N 40 15J C22 H6 SING N N 41 15J C23 H7 SING N N 42 15J C23 H8 SING N N 43 15J C20 H9 SING N N 44 15J C20 H10 SING N N 45 15J C19 H11 SING N N 46 15J C19 H12 SING N N 47 15J C3 H13 SING N N 48 15J C2 H14 SING N N 49 15J C1 H15 SING N N 50 15J C11 H16 SING N N 51 15J C10 H17 SING N N 52 15J C7 H18 SING N N 53 15J C8 H19 SING N N 54 15J N3 H20 SING N N 55 15J N5 H21 SING N N 56 15J C18 H22 SING N N 57 15J C17 H23 SING N N 58 15J C16 H24 SING N N 59 15J C15 H25 SING N N 60 # 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 15J SMILES ACDLabs 12.01 "n4cccc(Oc3ccc(Nc2nc1ccccc1n2)cc3)c4N5CCC(CC5)CO" 15J InChI InChI 1.03 "InChI=1S/C24H25N5O2/c30-16-17-11-14-29(15-12-17)23-22(6-3-13-25-23)31-19-9-7-18(8-10-19)26-24-27-20-4-1-2-5-21(20)28-24/h1-10,13,17,30H,11-12,14-16H2,(H2,26,27,28)" 15J InChIKey InChI 1.03 XGFBQNCOZRNUGL-UHFFFAOYSA-N 15J SMILES_CANONICAL CACTVS 3.370 "OCC1CCN(CC1)c2ncccc2Oc3ccc(Nc4[nH]c5ccccc5n4)cc3" 15J SMILES CACTVS 3.370 "OCC1CCN(CC1)c2ncccc2Oc3ccc(Nc4[nH]c5ccccc5n4)cc3" 15J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[nH]c(n2)Nc3ccc(cc3)Oc4cccnc4N5CCC(CC5)CO" 15J SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[nH]c(n2)Nc3ccc(cc3)Oc4cccnc4N5CCC(CC5)CO" # 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 15J "SYSTEMATIC NAME" ACDLabs 12.01 "(1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl}piperidin-4-yl)methanol" 15J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[1-[3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl]piperidin-4-yl]methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 15J "Create component" 2012-10-12 RCSB 15J "Initial release" 2012-12-07 RCSB #