data_L0F
# 
_chem_comp.id                                    L0F 
_chem_comp.name                                  "N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-17 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        303.318 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L0F 
_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        2W1F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
L0F O1  O1  O 0 1 N N N 5.827 27.917 7.070  -3.133 -1.791 -0.001 O1  L0F 1  
L0F C2  C2  C 0 1 N N N 5.920 28.744 6.186  -2.552 -0.723 0.004  C2  L0F 2  
L0F N3  N3  N 0 1 N N N 5.591 30.046 6.377  -1.205 -0.688 0.007  N3  L0F 3  
L0F C4  C4  C 0 1 Y N N 5.001 30.579 7.488  -0.472 -1.885 0.004  C4  L0F 4  
L0F C5  C5  C 0 1 Y N N 5.152 30.254 8.798  -0.988 -3.139 -0.001 C5  L0F 5  
L0F N6  N6  N 0 1 Y N N 4.350 31.072 9.496  0.049  -4.017 -0.002 N6  L0F 6  
L0F N8  N8  N 0 1 Y N N 3.682 31.918 8.687  1.242  -3.283 0.004  N8  L0F 7  
L0F C9  C9  C 0 1 Y N N 4.080 31.612 7.469  0.938  -2.000 0.001  C9  L0F 8  
L0F C10 C10 C 0 1 Y N N 3.541 32.351 6.354  1.900  -0.879 -0.000 C10 L0F 9  
L0F N11 N11 N 0 1 Y N N 3.574 31.976 5.086  1.578  0.392  0.007  N11 L0F 10 
L0F C12 C12 C 0 1 Y N N 2.960 32.950 4.349  2.704  1.147  0.004  C12 L0F 11 
L0F C13 C13 C 0 1 Y N N 2.722 33.066 2.989  2.934  2.526  0.008  C13 L0F 12 
L0F C14 C14 C 0 1 Y N N 2.068 34.171 2.495  4.225  3.003  0.003  C14 L0F 13 
L0F C15 C15 C 0 1 Y N N 1.645 35.166 3.350  5.300  2.127  -0.007 C15 L0F 14 
L0F C16 C16 C 0 1 Y N N 1.870 35.063 4.701  5.091  0.763  -0.012 C16 L0F 15 
L0F C17 C17 C 0 1 Y N N 2.530 33.958 5.214  3.797  0.263  -0.006 C17 L0F 16 
L0F N18 N18 N 0 1 Y N N 2.914 33.546 6.453  3.263  -1.011 -0.003 N18 L0F 17 
L0F C20 C20 C 0 1 Y N N 6.408 28.356 4.823  -3.324 0.538  0.001  C20 L0F 18 
L0F C21 C21 C 0 1 Y N N 6.605 29.320 3.828  -4.720 0.506  -0.008 C21 L0F 19 
L0F C22 C22 C 0 1 Y N N 7.052 28.946 2.584  -5.434 1.686  -0.011 C22 L0F 20 
L0F C23 C23 C 0 1 Y N N 7.306 27.620 2.311  -4.770 2.900  -0.005 C23 L0F 21 
L0F C24 C24 C 0 1 Y N N 7.116 26.660 3.284  -3.387 2.939  0.003  C24 L0F 22 
L0F C25 C25 C 0 1 Y N N 6.671 27.020 4.531  -2.661 1.766  0.012  C25 L0F 23 
L0F H7  H7  H 0 1 N N N 4.259 31.056 10.492 -0.024 -4.984 -0.005 H7  L0F 24 
L0F H19 H19 H 0 1 N N N 2.757 34.048 7.304  3.760  -1.844 -0.005 H19 L0F 25 
L0F H26 H26 H 0 1 N N N 5.801 30.678 5.631  -0.742 0.164  0.011  H26 L0F 26 
L0F H27 H27 H 0 1 N N N 5.794 29.485 9.200  -2.038 -3.394 -0.004 H27 L0F 27 
L0F H28 H28 H 0 1 N N N 3.050 32.288 2.316  2.102  3.215  0.016  H28 L0F 28 
L0F H29 H29 H 0 1 N N N 1.885 34.259 1.434  4.403  4.069  0.006  H29 L0F 29 
L0F H30 H30 H 0 1 N N N 1.134 36.032 2.955  6.308  2.515  -0.011 H30 L0F 30 
L0F H31 H31 H 0 1 N N N 1.532 35.845 5.365  5.933  0.087  -0.020 H31 L0F 31 
L0F H32 H32 H 0 1 N N N 6.405 30.360 4.039  -5.239 -0.441 -0.013 H32 L0F 32 
L0F H33 H33 H 0 1 N N N 7.204 29.693 1.819  -6.514 1.662  -0.018 H33 L0F 33 
L0F H34 H34 H 0 1 N N N 7.655 27.330 1.331  -5.334 3.821  -0.007 H34 L0F 34 
L0F H35 H35 H 0 1 N N N 7.318 25.622 3.063  -2.875 3.890  0.007  H35 L0F 35 
L0F H36 H36 H 0 1 N N N 6.524 26.265 5.289  -1.581 1.798  0.018  H36 L0F 36 
# 
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 
L0F C2  O1  DOUB N N 1  
L0F C20 C2  SING N N 2  
L0F C2  N3  SING N N 3  
L0F H26 N3  SING N N 4  
L0F N3  C4  SING N N 5  
L0F C9  C4  SING Y N 6  
L0F C4  C5  DOUB Y N 7  
L0F C5  H27 SING N N 8  
L0F C5  N6  SING Y N 9  
L0F N8  N6  SING Y N 10 
L0F N6  H7  SING N N 11 
L0F C9  N8  DOUB Y N 12 
L0F C10 C9  SING Y N 13 
L0F N11 C10 DOUB Y N 14 
L0F C10 N18 SING Y N 15 
L0F C12 N11 SING Y N 16 
L0F C13 C12 DOUB Y N 17 
L0F C12 C17 SING Y N 18 
L0F H28 C13 SING N N 19 
L0F C14 C13 SING Y N 20 
L0F H29 C14 SING N N 21 
L0F C14 C15 DOUB Y N 22 
L0F H30 C15 SING N N 23 
L0F C15 C16 SING Y N 24 
L0F C16 C17 DOUB Y N 25 
L0F C16 H31 SING N N 26 
L0F C17 N18 SING Y N 27 
L0F N18 H19 SING N N 28 
L0F C21 C20 DOUB Y N 29 
L0F C25 C20 SING Y N 30 
L0F C22 C21 SING Y N 31 
L0F C21 H32 SING N N 32 
L0F H33 C22 SING N N 33 
L0F C23 C22 DOUB Y N 34 
L0F H34 C23 SING N N 35 
L0F C23 C24 SING Y N 36 
L0F H35 C24 SING N N 37 
L0F C24 C25 DOUB Y N 38 
L0F C25 H36 SING N N 39 
# 
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 
L0F SMILES           ACDLabs              10.04 "O=C(Nc1c(nnc1)c2nc3ccccc3n2)c4ccccc4"                                                                                           
L0F SMILES_CANONICAL CACTVS               3.341 "O=C(Nc1c[nH]nc1c2[nH]c3ccccc3n2)c4ccccc4"                                                                                       
L0F SMILES           CACTVS               3.341 "O=C(Nc1c[nH]nc1c2[nH]c3ccccc3n2)c4ccccc4"                                                                                       
L0F SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)Nc2c[nH]nc2c3[nH]c4ccccc4n3"                                                                                     
L0F SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)Nc2c[nH]nc2c3[nH]c4ccccc4n3"                                                                                     
L0F InChI            InChI                1.03  "InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)" 
L0F InChIKey         InChI                1.03  FPKSFXFWECAIBR-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 
L0F "SYSTEMATIC NAME" ACDLabs              10.04 "N-[3-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]benzamide" 
L0F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[3-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
L0F "Create component"     2008-10-17 EBI  
L0F "Modify aromatic_flag" 2011-06-04 RCSB 
L0F "Modify descriptor"    2011-06-04 RCSB 
# 
