data_2LL
# 
_chem_comp.id                                    2LL 
_chem_comp.name                                  "5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H30 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-11-27 
_chem_comp.pdbx_modified_date                    2013-12-13 
_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                        430.542 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2LL 
_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        4NR5 
_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 
2LL C25 C25 C 0 1 N N N -2.299 19.143 24.802 -5.637 -1.298 2.313  C25 2LL 1  
2LL C24 C24 C 0 1 Y N N -2.827 19.782 26.063 -6.161 -0.466 1.171  C24 2LL 2  
2LL O1  O1  O 0 1 Y N N -3.983 20.499 25.968 -7.430 -0.085 0.970  O1  2LL 3  
2LL N3  N3  N 0 1 Y N N -4.374 21.049 27.185 -7.546 0.578  -0.034 N3  2LL 4  
2LL C1  C1  C 0 1 Y N N -3.476 20.682 28.093 -6.409 0.741  -0.643 C1  2LL 5  
2LL C   C   C 0 1 N N N -3.499 21.085 29.477 -6.168 1.507  -1.918 C   2LL 6  
2LL C2  C2  C 0 1 Y N N -2.422 19.844 27.412 -5.436 0.057  0.139  C2  2LL 7  
2LL C3  C3  C 0 1 Y N N -1.231 19.238 28.001 -3.977 -0.062 -0.111 C3  2LL 8  
2LL C8  C8  C 0 1 Y N N -1.012 17.865 27.734 -3.173 1.067  -0.063 C8  2LL 9  
2LL C7  C7  C 0 1 Y N N 0.159  17.343 28.307 -1.802 0.947  -0.299 C7  2LL 10 
2LL N   N   N 0 1 Y N N 0.630  15.975 28.331 -0.776 1.835  -0.324 N   2LL 11 
2LL C9  C9  C 0 1 Y N N 1.803  16.075 29.031 0.334  1.214  -0.596 C9  2LL 12 
2LL C10 C10 C 0 1 N N N 2.747  14.919 29.357 1.686  1.870  -0.709 C10 2LL 13 
2LL C11 C11 C 0 1 N N N 3.052  14.145 28.047 2.366  1.874  0.662  C11 2LL 14 
2LL C12 C12 C 0 1 Y N N 3.854  14.945 27.013 3.718  2.530  0.550  C12 2LL 15 
2LL C17 C17 C 0 1 Y N N 3.366  15.063 25.694 4.833  1.770  0.249  C17 2LL 16 
2LL C16 C16 C 0 1 Y N N 4.167  15.675 24.674 6.072  2.373  0.141  C16 2LL 17 
2LL C15 C15 C 0 1 Y N N 5.419  16.142 25.038 6.196  3.737  0.333  C15 2LL 18 
2LL C14 C14 C 0 1 Y N N 5.872  16.032 26.342 5.082  4.497  0.633  C14 2LL 19 
2LL C13 C13 C 0 1 Y N N 5.110  15.443 27.345 3.843  3.894  0.742  C13 2LL 20 
2LL N1  N1  N 0 1 Y N N 2.081  17.365 29.435 0.097  -0.115 -0.765 N1  2LL 21 
2LL C6  C6  C 0 1 Y N N 1.049  18.173 29.036 -1.257 -0.318 -0.581 C6  2LL 22 
2LL C5  C5  C 0 1 Y N N 0.805  19.547 29.285 -2.079 -1.437 -0.625 C5  2LL 23 
2LL C4  C4  C 0 1 Y N N -0.353 20.000 28.787 -3.418 -1.314 -0.388 C4  2LL 24 
2LL C18 C18 C 0 1 N N N 3.311  17.895 29.926 1.093  -1.141 -1.082 C18 2LL 25 
2LL C19 C19 C 0 1 N N N 3.322  17.931 31.383 1.663  -1.717 0.215  C19 2LL 26 
2LL N2  N2  N 0 1 N N N 4.674  18.496 31.792 2.662  -2.746 -0.103 N2  2LL 27 
2LL C23 C23 C 0 1 N N N 5.132  17.952 33.127 3.059  -3.486 1.104  C23 2LL 28 
2LL C22 C22 C 0 1 N N N 6.297  18.785 33.788 4.054  -4.584 0.718  C22 2LL 29 
2LL O   O   O 0 1 N N N 6.103  20.206 33.665 5.173  -3.995 0.052  O   2LL 30 
2LL C21 C21 C 0 1 N N N 5.897  20.672 32.364 4.823  -3.266 -1.128 C21 2LL 31 
2LL C20 C20 C 0 1 N N N 4.622  19.972 31.730 3.836  -2.155 -0.761 C20 2LL 32 
2LL H1  H1  H 0 1 N N N -2.973 19.374 23.964 -5.347 -0.645 3.136  H1  2LL 33 
2LL H2  H2  H 0 1 N N N -1.295 19.536 24.584 -6.416 -1.983 2.650  H2  2LL 34 
2LL H3  H3  H 0 1 N N N -2.244 18.053 24.939 -4.771 -1.869 1.980  H3  2LL 35 
2LL H4  H4  H 0 1 N N N -4.368 21.736 29.656 -5.941 2.547  -1.680 H4  2LL 36 
2LL H5  H5  H 0 1 N N N -3.571 20.193 30.117 -5.328 1.066  -2.454 H5  2LL 37 
2LL H6  H6  H 0 1 N N N -2.575 21.633 29.715 -7.060 1.464  -2.542 H6  2LL 38 
2LL H7  H7  H 0 1 N N N -1.689 17.269 27.140 -3.605 2.033  0.155  H7  2LL 39 
2LL H8  H8  H 0 1 N N N 2.270  14.245 30.084 2.301  1.317  -1.418 H8  2LL 40 
2LL H9  H9  H 0 1 N N N 3.682  15.313 29.781 1.564  2.896  -1.056 H9  2LL 41 
2LL H10 H10 H 0 1 N N N 2.096  13.852 27.589 1.751  2.427  1.372  H10 2LL 42 
2LL H11 H11 H 0 1 N N N 3.626  13.243 28.306 2.488  0.848  1.010  H11 2LL 43 
2LL H12 H12 H 0 1 N N N 2.382  14.690 25.451 4.736  0.705  0.099  H12 2LL 44 
2LL H13 H13 H 0 1 N N N 3.807  15.768 23.660 6.943  1.779  -0.093 H13 2LL 45 
2LL H14 H14 H 0 1 N N N 6.053  16.600 24.293 7.165  4.208  0.250  H14 2LL 46 
2LL H15 H15 H 0 1 N N N 6.851  16.417 26.588 5.179  5.562  0.783  H15 2LL 47 
2LL H16 H16 H 0 1 N N N 5.484  15.374 28.356 2.971  4.488  0.972  H16 2LL 48 
2LL H17 H17 H 0 1 N N N 1.494  20.175 29.830 -1.657 -2.407 -0.843 H17 2LL 49 
2LL H18 H18 H 0 1 N N N -0.630 21.021 29.005 -4.051 -2.188 -0.419 H18 2LL 50 
2LL H19 H19 H 0 1 N N N 4.140  17.262 29.576 0.623  -1.938 -1.658 H19 2LL 51 
2LL H20 H20 H 0 1 N N N 3.441  18.917 29.540 1.898  -0.697 -1.668 H20 2LL 52 
2LL H21 H21 H 0 1 N N N 2.513  18.577 31.753 2.134  -0.920 0.791  H21 2LL 53 
2LL H22 H22 H 0 1 N N N 3.196  16.916 31.789 0.858  -2.161 0.800  H22 2LL 54 
2LL H24 H24 H 0 1 N N N 4.273  17.951 33.814 3.528  -2.803 1.812  H24 2LL 55 
2LL H25 H25 H 0 1 N N N 5.484  16.920 32.979 2.178  -3.937 1.560  H25 2LL 56 
2LL H26 H26 H 0 1 N N N 6.351  18.528 34.856 4.394  -5.099 1.617  H26 2LL 57 
2LL H27 H27 H 0 1 N N N 7.244  18.515 33.298 3.568  -5.298 0.052  H27 2LL 58 
2LL H28 H28 H 0 1 N N N 6.781  20.442 31.751 5.720  -2.828 -1.565 H28 2LL 59 
2LL H29 H29 H 0 1 N N N 5.740  21.761 32.388 4.360  -3.941 -1.849 H29 2LL 60 
2LL H30 H30 H 0 1 N N N 4.546  20.275 30.675 3.523  -1.633 -1.666 H30 2LL 61 
2LL H31 H31 H 0 1 N N N 3.729  20.313 32.275 4.318  -1.450 -0.083 H31 2LL 62 
# 
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 
2LL C16 C15 DOUB Y N 1  
2LL C16 C17 SING Y N 2  
2LL C25 C24 SING N N 3  
2LL C15 C14 SING Y N 4  
2LL C17 C12 DOUB Y N 5  
2LL O1  C24 SING Y N 6  
2LL O1  N3  SING Y N 7  
2LL C24 C2  DOUB Y N 8  
2LL C14 C13 DOUB Y N 9  
2LL C12 C13 SING Y N 10 
2LL C12 C11 SING N N 11 
2LL N3  C1  DOUB Y N 12 
2LL C2  C3  SING N N 13 
2LL C2  C1  SING Y N 14 
2LL C8  C3  DOUB Y N 15 
2LL C8  C7  SING Y N 16 
2LL C3  C4  SING Y N 17 
2LL C11 C10 SING N N 18 
2LL C1  C   SING N N 19 
2LL C7  N   SING Y N 20 
2LL C7  C6  DOUB Y N 21 
2LL N   C9  DOUB Y N 22 
2LL C4  C5  DOUB Y N 23 
2LL C9  C10 SING N N 24 
2LL C9  N1  SING Y N 25 
2LL C6  C5  SING Y N 26 
2LL C6  N1  SING Y N 27 
2LL N1  C18 SING N N 28 
2LL C18 C19 SING N N 29 
2LL C19 N2  SING N N 30 
2LL C20 N2  SING N N 31 
2LL C20 C21 SING N N 32 
2LL N2  C23 SING N N 33 
2LL C21 O   SING N N 34 
2LL C23 C22 SING N N 35 
2LL O   C22 SING N N 36 
2LL C25 H1  SING N N 37 
2LL C25 H2  SING N N 38 
2LL C25 H3  SING N N 39 
2LL C   H4  SING N N 40 
2LL C   H5  SING N N 41 
2LL C   H6  SING N N 42 
2LL C8  H7  SING N N 43 
2LL C10 H8  SING N N 44 
2LL C10 H9  SING N N 45 
2LL C11 H10 SING N N 46 
2LL C11 H11 SING N N 47 
2LL C17 H12 SING N N 48 
2LL C16 H13 SING N N 49 
2LL C15 H14 SING N N 50 
2LL C14 H15 SING N N 51 
2LL C13 H16 SING N N 52 
2LL C5  H17 SING N N 53 
2LL C4  H18 SING N N 54 
2LL C18 H19 SING N N 55 
2LL C18 H20 SING N N 56 
2LL C19 H21 SING N N 57 
2LL C19 H22 SING N N 58 
2LL C23 H24 SING N N 59 
2LL C23 H25 SING N N 60 
2LL C22 H26 SING N N 61 
2LL C22 H27 SING N N 62 
2LL C21 H28 SING N N 63 
2LL C21 H29 SING N N 64 
2LL C20 H30 SING N N 65 
2LL C20 H31 SING N N 66 
# 
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 
2LL SMILES           ACDLabs              12.01 "O1CCN(CC1)CCn2c5c(nc2CCc3ccccc3)cc(c4c(onc4C)C)cc5"                                                                                                       
2LL InChI            InChI                1.03  "InChI=1S/C26H30N4O2/c1-19-26(20(2)32-28-19)22-9-10-24-23(18-22)27-25(11-8-21-6-4-3-5-7-21)30(24)13-12-29-14-16-31-17-15-29/h3-7,9-10,18H,8,11-17H2,1-2H3" 
2LL InChIKey         InChI                1.03  ZVYCZICBBIUVHC-UHFFFAOYSA-N                                                                                                                                
2LL SMILES_CANONICAL CACTVS               3.385 "Cc1onc(C)c1c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2"                                                                                                         
2LL SMILES           CACTVS               3.385 "Cc1onc(C)c1c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2"                                                                                                         
2LL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccccc5"                                                                                                       
2LL SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccccc5"                                                                                                       
# 
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 
2LL "SYSTEMATIC NAME" ACDLabs              12.01 "5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole" 
2LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]ethyl]morpholine"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2LL "Create component" 2013-11-27 RCSB 
2LL "Initial release"  2013-12-18 RCSB 
# 
