data_41L
# 
_chem_comp.id                                    41L 
_chem_comp.name                                  "N-(1H-benzimidazol-1-yl)-2-phenylacetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-11-19 
_chem_comp.pdbx_modified_date                    2011-10-28 
_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                        251.283 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     41L 
_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        3PMY 
_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 
41L C1  C1  C 0 1 Y N N -2.518 7.939  6.801  -3.302 0.683  -0.002 C1  41L 1  
41L C2  C2  C 0 1 N N N -1.174 7.509  7.314  -1.991 1.427  -0.007 C2  41L 2  
41L C3  C3  C 0 1 N N N -1.076 6.507  8.431  -0.853 0.439  -0.004 C3  41L 3  
41L N4  N4  N 0 1 N N N -0.482 5.289  8.020  0.421  0.879  -0.007 N4  41L 4  
41L N5  N5  N 0 1 Y N N -0.207 4.419  8.869  1.479  -0.039 -0.004 N5  41L 5  
41L O6  O6  O 0 1 N N N -1.441 6.653  9.601  -1.083 -0.752 0.001  O6  41L 6  
41L C7  C7  C 0 1 Y N N -3.309 7.077  6.029  -3.901 0.331  -1.197 C7  41L 7  
41L C8  C8  C 0 1 Y N N -4.555 7.493  5.582  -5.101 -0.356 -1.193 C8  41L 8  
41L C9  C9  C 0 1 Y N N -5.042 8.769  5.835  -5.700 -0.692 0.006  C9  41L 9  
41L C10 C10 C 0 1 Y N N -4.264 9.621  6.613  -5.100 -0.341 1.201  C10 41L 10 
41L C11 C11 C 0 1 Y N N -3.022 9.211  7.073  -3.901 0.347  1.197  C11 41L 11 
41L C12 C12 C 0 1 Y N N -1.165 3.712  9.611  2.826  0.265  -0.002 C12 41L 12 
41L C13 C13 C 0 1 Y N N -0.435 2.863  10.444 3.501  -0.967 0.001  C13 41L 13 
41L N14 N14 N 0 1 Y N N 0.913  3.097  10.184 2.553  -1.939 -0.000 N14 41L 14 
41L C15 C15 C 0 1 Y N N 1.038  4.041  9.227  1.370  -1.395 0.002  C15 41L 15 
41L C16 C16 C 0 1 Y N N -2.568 3.745  9.617  3.550  1.449  -0.001 C16 41L 16 
41L C17 C17 C 0 1 Y N N -3.187 2.861  10.512 4.928  1.407  0.002  C17 41L 17 
41L C18 C18 C 0 1 Y N N -2.444 1.997  11.312 5.595  0.190  0.005  C18 41L 18 
41L C19 C19 C 0 1 Y N N -1.043 1.989  11.333 4.899  -0.985 0.004  C19 41L 19 
41L H2  H2  H 0 1 N N N -0.651 7.061  6.457  -1.930 2.049  -0.900 H2  41L 20 
41L H2A H2A H 0 1 N N N -0.682 8.422  7.681  -1.928 2.057  0.880  H2A 41L 21 
41L HN4 HN4 H 0 1 N N N -0.284 5.128  7.053  0.605  1.832  -0.012 HN4 41L 22 
41L H7  H7  H 0 1 N N N -2.949 6.089  5.782  -3.432 0.594  -2.135 H7  41L 23 
41L H8  H8  H 0 1 N N N -5.166 6.803  5.019  -5.569 -0.630 -2.127 H8  41L 24 
41L H9  H9  H 0 1 N N N -5.995 9.090  5.440  -6.638 -1.228 0.009  H9  41L 25 
41L H10 H10 H 0 1 N N N -4.630 10.607 6.860  -5.569 -0.604 2.138  H10 41L 26 
41L H11 H11 H 0 1 N N N -2.427 9.896  7.659  -3.431 0.617  2.130  H11 41L 27 
41L H15 H15 H 0 1 N N N 1.964  4.423  8.823  0.438  -1.941 0.005  H15 41L 28 
41L H16 H16 H 0 1 N N N -3.132 4.406  8.976  3.036  2.399  -0.003 H16 41L 29 
41L H17 H17 H 0 1 N N N -4.265 2.850  10.582 5.493  2.328  0.002  H17 41L 30 
41L H18 H18 H 0 1 N N N -2.972 1.300  11.946 6.674  0.172  0.007  H18 41L 31 
41L H19 H19 H 0 1 N N N -0.477 1.349  11.994 5.428  -1.927 0.006  H19 41L 32 
# 
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 
41L C7  C1  DOUB Y N 1  
41L C1  C11 SING Y N 2  
41L C1  C2  SING N N 3  
41L C2  C3  SING N N 4  
41L C2  H2  SING N N 5  
41L C2  H2A SING N N 6  
41L N4  C3  SING N N 7  
41L C3  O6  DOUB N N 8  
41L N4  N5  SING N N 9  
41L N4  HN4 SING N N 10 
41L N5  C15 SING Y N 11 
41L N5  C12 SING Y N 12 
41L C8  C7  SING Y N 13 
41L C7  H7  SING N N 14 
41L C8  C9  DOUB Y N 15 
41L C8  H8  SING N N 16 
41L C9  C10 SING Y N 17 
41L C9  H9  SING N N 18 
41L C10 C11 DOUB Y N 19 
41L C10 H10 SING N N 20 
41L C11 H11 SING N N 21 
41L C12 C16 SING Y N 22 
41L C12 C13 DOUB Y N 23 
41L N14 C13 SING Y N 24 
41L C13 C19 SING Y N 25 
41L C15 N14 DOUB Y N 26 
41L C15 H15 SING N N 27 
41L C16 C17 DOUB Y N 28 
41L C16 H16 SING N N 29 
41L C17 C18 SING Y N 30 
41L C17 H17 SING N N 31 
41L C18 C19 DOUB Y N 32 
41L C18 H18 SING N N 33 
41L C19 H19 SING N N 34 
# 
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 
41L SMILES           ACDLabs              12.01 "O=C(Nn1c2ccccc2nc1)Cc3ccccc3"                                                                         
41L SMILES_CANONICAL CACTVS               3.370 "O=C(Cc1ccccc1)Nn2cnc3ccccc23"                                                                         
41L SMILES           CACTVS               3.370 "O=C(Cc1ccccc1)Nn2cnc3ccccc23"                                                                         
41L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC(=O)Nn2cnc3c2cccc3"                                                                       
41L SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC(=O)Nn2cnc3c2cccc3"                                                                       
41L InChI            InChI                1.03  "InChI=1S/C15H13N3O/c19-15(10-12-6-2-1-3-7-12)17-18-11-16-13-8-4-5-9-14(13)18/h1-9,11H,10H2,(H,17,19)" 
41L InChIKey         InChI                1.03  LGOMVYVBROQGHX-UHFFFAOYSA-N                                                                            
# 
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 
41L "SYSTEMATIC NAME" ACDLabs              12.01 "N-(1H-benzimidazol-1-yl)-2-phenylacetamide" 
41L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-(benzimidazol-1-yl)-2-phenyl-ethanamide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
41L "Create component"     2010-11-19 RCSB 
41L "Modify aromatic_flag" 2011-06-04 RCSB 
41L "Modify descriptor"    2011-06-04 RCSB 
# 
