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 
# 
