data_P98
# 
_chem_comp.id                                    P98 
_chem_comp.name                                  "2-({[1-phenyl-2-(propan-2-yl)-1H-benzimidazol-6-yl]oxy}methyl)quinoline" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H23 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-09-19 
_chem_comp.pdbx_modified_date                    2013-12-06 
_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                        393.480 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P98 
_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        3WI2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
P98 C25 C25 C 0 1 Y N N 19.489 3.555  63.076 4.585  -3.958 0.022  C25 P98 1  
P98 C15 C15 C 0 1 Y N N 26.306 5.340  53.537 -8.473 -0.965 0.036  C15 P98 2  
P98 C14 C14 C 0 1 Y N N 26.519 4.715  54.749 -8.458 0.429  0.038  C14 P98 3  
P98 C24 C24 C 0 1 Y N N 20.145 2.820  62.116 3.917  -3.427 -1.066 C24 P98 4  
P98 C26 C26 C 0 1 Y N N 18.231 4.039  62.812 4.904  -3.154 1.101  C26 P98 5  
P98 C16 C16 C 0 1 Y N N 25.081 5.887  53.212 -7.312 -1.676 0.028  C16 P98 6  
P98 C9  C9  C 0 1 Y N N 22.846 6.323  53.819 -4.860 -1.695 0.015  C9  P98 7  
P98 C13 C13 C 0 1 Y N N 25.485 4.643  55.654 -7.285 1.118  0.028  C13 P98 8  
P98 C4  C4  C 0 1 Y N N 16.728 3.537  56.193 1.271  2.804  -0.012 C4  P98 9  
P98 C23 C23 C 0 1 Y N N 19.543 2.559  60.897 3.572  -2.090 -1.081 C23 P98 10 
P98 C27 C27 C 0 1 Y N N 17.612 3.773  61.614 4.561  -1.816 1.092  C27 P98 11 
P98 C1  C1  C 0 1 Y N N 17.765 4.366  55.824 0.029  2.236  -0.006 C1  P98 12 
P98 C10 C10 C 0 1 Y N N 21.838 6.221  54.755 -3.703 -0.969 0.010  C10 P98 13 
P98 C3  C3  C 0 1 Y N N 18.916 4.184  57.952 0.996  0.031  -0.003 C3  P98 14 
P98 C11 C11 C 0 1 Y N N 24.069 5.788  54.140 -6.082 -0.997 0.023  C11 P98 15 
P98 C12 C12 C 0 1 Y N N 24.242 5.174  55.373 -6.065 0.420  0.014  C12 P98 16 
P98 C17 C17 C 0 1 Y N N 16.795 3.038  57.483 2.409  1.992  -0.018 C17 P98 17 
P98 C18 C18 C 0 1 Y N N 17.864 3.365  58.299 2.264  0.595  -0.013 C18 P98 18 
P98 C22 C22 C 0 1 Y N N 18.272 3.029  60.660 3.895  -1.279 -0.002 C22 P98 19 
P98 C2  C2  C 0 1 Y N N 18.828 4.678  56.665 -0.118 0.851  -0.006 C2  P98 20 
P98 C7  C7  C 0 1 Y N N 22.076 5.605  55.961 -3.757 0.423  0.012  C7  P98 21 
P98 C20 C20 C 0 1 Y N N 16.442 2.026  59.327 4.407  1.135  -0.031 C20 P98 22 
P98 C29 C29 C 0 1 N N N 15.797 -0.227 59.775 6.465  1.691  -1.299 C29 P98 23 
P98 C30 C30 C 0 1 N N N 14.526 1.569  60.918 6.479  1.721  1.200  C30 P98 24 
P98 C6  C6  C 0 1 N N N 20.968 5.508  56.944 -2.469 1.207  0.006  C6  P98 25 
P98 C28 C28 C 0 1 N N N 15.881 1.165  60.389 5.910  1.024  -0.038 C28 P98 26 
P98 N8  N8  N 0 1 Y N N 23.258 5.083  56.290 -4.897 1.070  0.009  N8  P98 27 
P98 N21 N21 N 0 1 Y N N 15.921 2.196  58.131 3.743  2.253  -0.029 N21 P98 28 
P98 N19 N19 N 0 1 Y N N 17.623 2.714  59.462 3.546  0.078  -0.014 N19 P98 29 
P98 O5  O5  O 0 1 N N N 19.794 5.531  56.150 -1.362 0.303  -0.001 O5  P98 30 
P98 H1  H1  H 0 1 N N N 19.959 3.750  64.029 4.854  -5.004 0.032  H1  P98 31 
P98 H2  H2  H 0 1 N N N 27.117 5.403  52.826 -9.418 -1.487 0.044  H2  P98 32 
P98 H3  H3  H 0 1 N N N 27.483 4.289  54.984 -9.392 0.970  0.048  H3  P98 33 
P98 H4  H4  H 0 1 N N N 21.138 2.444  62.315 3.666  -4.059 -1.906 H4  P98 34 
P98 H5  H5  H 0 1 N N N 17.722 4.636  63.555 5.421  -3.572 1.951  H5  P98 35 
P98 H6  H6  H 0 1 N N N 24.922 6.376  52.262 -7.337 -2.756 0.027  H6  P98 36 
P98 H7  H7  H 0 1 N N N 22.679 6.806  52.868 -4.838 -2.775 0.013  H7  P98 37 
P98 H8  H8  H 0 1 N N N 25.650 4.160  56.606 -7.291 2.198  0.029  H8  P98 38 
P98 H9  H9  H 0 1 N N N 15.918 3.293  55.522 1.373  3.879  -0.015 H9  P98 39 
P98 H10 H10 H 0 1 N N N 20.065 1.993  60.140 3.050  -1.676 -1.931 H10 P98 40 
P98 H11 H11 H 0 1 N N N 16.616 4.144  61.422 4.810  -1.189 1.935  H11 P98 41 
P98 H12 H12 H 0 1 N N N 17.752 4.795  54.833 -0.848 2.867  -0.000 H12 P98 42 
P98 H13 H13 H 0 1 N N N 20.860 6.626  54.540 -2.748 -1.473 0.004  H13 P98 43 
P98 H14 H14 H 0 1 N N N 19.731 4.417  58.621 0.879  -1.043 0.001  H14 P98 44 
P98 H15 H15 H 0 1 N N N 15.384 -0.930 60.514 6.178  2.743  -1.310 H15 P98 45 
P98 H16 H16 H 0 1 N N N 15.143 -0.199 58.891 7.552  1.611  -1.304 H16 P98 46 
P98 H17 H17 H 0 1 N N N 16.803 -0.557 59.477 6.060  1.195  -2.181 H17 P98 47 
P98 H18 H18 H 0 1 N N N 14.211 0.861  61.699 6.084  1.246  2.098  H18 P98 48 
P98 H19 H19 H 0 1 N N N 14.586 2.581  61.344 7.566  1.641  1.195  H19 P98 49 
P98 H20 H20 H 0 1 N N N 13.794 1.559  60.097 6.192  2.773  1.189  H20 P98 50 
P98 H21 H21 H 0 1 N N N 21.034 4.570  57.515 -2.430 1.835  -0.884 H21 P98 51 
P98 H22 H22 H 0 1 N N N 20.986 6.362  57.638 -2.421 1.833  0.896  H22 P98 52 
P98 H23 H23 H 0 1 N N N 16.588 1.130  61.231 6.197  -0.027 -0.027 H23 P98 53 
# 
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 
P98 C16 C15 DOUB Y N 1  
P98 C16 C11 SING Y N 2  
P98 C15 C14 SING Y N 3  
P98 C9  C11 DOUB Y N 4  
P98 C9  C10 SING Y N 5  
P98 C11 C12 SING Y N 6  
P98 C14 C13 DOUB Y N 7  
P98 C10 C7  DOUB Y N 8  
P98 C12 C13 SING Y N 9  
P98 C12 N8  DOUB Y N 10 
P98 C1  C4  DOUB Y N 11 
P98 C1  C2  SING Y N 12 
P98 C7  N8  SING Y N 13 
P98 C7  C6  SING N N 14 
P98 O5  C2  SING N N 15 
P98 O5  C6  SING N N 16 
P98 C4  C17 SING Y N 17 
P98 C2  C3  DOUB Y N 18 
P98 C17 N21 SING Y N 19 
P98 C17 C18 DOUB Y N 20 
P98 C3  C18 SING Y N 21 
P98 N21 C20 DOUB Y N 22 
P98 C18 N19 SING Y N 23 
P98 C20 N19 SING Y N 24 
P98 C20 C28 SING N N 25 
P98 N19 C22 SING N N 26 
P98 C29 C28 SING N N 27 
P98 C28 C30 SING N N 28 
P98 C22 C23 DOUB Y N 29 
P98 C22 C27 SING Y N 30 
P98 C23 C24 SING Y N 31 
P98 C27 C26 DOUB Y N 32 
P98 C24 C25 DOUB Y N 33 
P98 C26 C25 SING Y N 34 
P98 C25 H1  SING N N 35 
P98 C15 H2  SING N N 36 
P98 C14 H3  SING N N 37 
P98 C24 H4  SING N N 38 
P98 C26 H5  SING N N 39 
P98 C16 H6  SING N N 40 
P98 C9  H7  SING N N 41 
P98 C13 H8  SING N N 42 
P98 C4  H9  SING N N 43 
P98 C23 H10 SING N N 44 
P98 C27 H11 SING N N 45 
P98 C1  H12 SING N N 46 
P98 C10 H13 SING N N 47 
P98 C3  H14 SING N N 48 
P98 C29 H15 SING N N 49 
P98 C29 H16 SING N N 50 
P98 C29 H17 SING N N 51 
P98 C30 H18 SING N N 52 
P98 C30 H19 SING N N 53 
P98 C30 H20 SING N N 54 
P98 C6  H21 SING N N 55 
P98 C6  H22 SING N N 56 
P98 C28 H23 SING N N 57 
# 
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 
P98 SMILES           ACDLabs              12.01 "n4c3ccc(OCc1nc2c(cc1)cccc2)cc3n(c4C(C)C)c5ccccc5"                                                                                         
P98 InChI            InChI                1.03  "InChI=1S/C26H23N3O/c1-18(2)26-28-24-15-14-22(16-25(24)29(26)21-9-4-3-5-10-21)30-17-20-13-12-19-8-6-7-11-23(19)27-20/h3-16,18H,17H2,1-2H3" 
P98 InChIKey         InChI                1.03  DUSPRZSUFQRSKK-UHFFFAOYSA-N                                                                                                                
P98 SMILES_CANONICAL CACTVS               3.385 "CC(C)c1nc2ccc(OCc3ccc4ccccc4n3)cc2n1c5ccccc5"                                                                                             
P98 SMILES           CACTVS               3.385 "CC(C)c1nc2ccc(OCc3ccc4ccccc4n3)cc2n1c5ccccc5"                                                                                             
P98 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)c1nc2ccc(cc2n1c3ccccc3)OCc4ccc5ccccc5n4"                                                                                             
P98 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)c1nc2ccc(cc2n1c3ccccc3)OCc4ccc5ccccc5n4"                                                                                             
# 
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 
P98 "SYSTEMATIC NAME" ACDLabs              12.01 "2-({[1-phenyl-2-(propan-2-yl)-1H-benzimidazol-6-yl]oxy}methyl)quinoline" 
P98 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(3-phenyl-2-propan-2-yl-benzimidazol-5-yl)oxymethyl]quinoline"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
P98 "Create component" 2013-09-19 PDBJ 
P98 "Initial release"  2013-12-11 RCSB 
# 
