data_L0H
# 
_chem_comp.id                                    L0H 
_chem_comp.name                                  N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_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                    2009-01-23 
_chem_comp.pdbx_ambiguous_flag                   ? 
_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                     L0H 
_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        2W1H 
_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 
L0H O1  O1  O 0 1 N N N 25.026 4.819  61.294 25.026 4.819  61.294 O1  L0H 1  
L0H C2  C2  C 0 1 N N N 25.907 5.668  61.339 25.907 5.668  61.339 C2  L0H 2  
L0H N3  N3  N 0 1 N N N 27.010 5.519  62.142 27.010 5.519  62.142 N3  L0H 3  
L0H C4  C4  C 0 1 Y N N 27.297 4.419  63.012 27.297 4.419  63.012 C4  L0H 4  
L0H C5  C5  C 0 1 Y N N 26.631 3.232  63.138 26.631 3.232  63.138 C5  L0H 5  
L0H N6  N6  N 0 1 Y N N 27.269 2.493  64.080 27.269 2.493  64.080 N6  L0H 6  
L0H N8  N8  N 0 1 Y N N 28.361 3.232  64.552 28.361 3.232  64.552 N8  L0H 7  
L0H C9  C9  C 0 1 Y N N 28.388 4.387  63.915 28.388 4.387  63.915 C9  L0H 8  
L0H C10 C10 C 0 1 Y N N 29.376 5.474  64.107 29.376 5.474  64.107 C10 L0H 9  
L0H N11 N11 N 0 1 Y N N 29.350 6.626  63.474 29.350 6.626  63.474 N11 L0H 10 
L0H C12 C12 C 0 1 Y N N 30.378 7.399  63.883 30.378 7.399  63.883 C12 L0H 11 
L0H C13 C13 C 0 1 Y N N 30.837 8.702  63.517 30.837 8.702  63.517 C13 L0H 12 
L0H C14 C14 C 0 1 Y N N 31.971 9.235  64.127 31.971 9.235  64.127 C14 L0H 13 
L0H C15 C15 C 0 1 Y N N 32.702 8.479  65.070 32.702 8.479  65.070 C15 L0H 14 
L0H C16 C16 C 0 1 Y N N 32.274 7.191  65.439 32.274 7.191  65.439 C16 L0H 15 
L0H C17 C17 C 0 1 Y N N 31.129 6.625  64.822 31.129 6.625  64.822 C17 L0H 16 
L0H N18 N18 N 0 1 Y N N 30.451 5.429  64.957 30.451 5.429  64.957 N18 L0H 17 
L0H C20 C20 C 0 1 Y N N 25.793 6.902  60.502 25.793 6.902  60.502 C20 L0H 18 
L0H C21 C21 C 0 1 Y N N 24.905 6.945  59.386 24.905 6.945  59.386 C21 L0H 19 
L0H C22 C22 C 0 1 Y N N 24.804 8.113  58.603 24.804 8.113  58.603 C22 L0H 20 
L0H C23 C23 C 0 1 Y N N 25.579 9.248  58.920 25.579 9.248  58.920 C23 L0H 21 
L0H C24 C24 C 0 1 Y N N 26.462 9.221  60.022 26.462 9.221  60.022 C24 L0H 22 
L0H C25 C25 C 0 1 Y N N 26.572 8.058  60.814 26.572 8.058  60.814 C25 L0H 23 
L0H H3  H3  H 0 1 N N N 27.684 6.257  62.117 27.684 6.257  62.117 H3  L0H 24 
L0H H5  H5  H 0 1 N N N 25.752 2.935  62.585 25.752 2.935  62.585 H5  L0H 25 
L0H H6  H6  H 0 1 N N N 27.005 1.578  64.385 27.005 1.578  64.385 H6  L0H 26 
L0H H18 H18 H 0 1 N N N 30.698 4.672  65.562 30.698 4.672  65.562 H18 L0H 27 
L0H H13 H13 H 0 1 N N N 30.306 9.272  62.769 30.306 9.272  62.769 H13 L0H 28 
L0H H14 H14 H 0 1 N N N 32.294 10.235 63.877 32.294 10.235 63.876 H14 L0H 29 
L0H H15 H15 H 0 1 N N N 33.597 8.893  65.511 33.597 8.893  65.511 H15 L0H 30 
L0H H16 H16 H 0 1 N N N 32.815 6.635  66.190 32.815 6.635  66.190 H16 L0H 31 
L0H H21 H21 H 0 1 N N N 24.308 6.079  59.140 24.308 6.079  59.140 H21 L0H 32 
L0H H25 H25 H 0 1 N N N 27.246 8.042  61.657 27.246 8.042  61.657 H25 L0H 33 
L0H H22 H22 H 0 1 N N N 24.132 8.139  57.758 24.132 8.139  57.758 H22 L0H 34 
L0H H23 H23 H 0 1 N N N 25.497 10.141 58.318 25.497 10.141 58.318 H23 L0H 35 
L0H H24 H24 H 0 1 N N N 27.054 10.092 60.259 27.054 10.092 60.259 H24 L0H 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 
L0H O1  C2  DOUB N N 1  
L0H C2  N3  SING N N 2  
L0H C2  C20 SING N N 3  
L0H N3  C4  SING N N 4  
L0H C4  C5  DOUB N N 5  
L0H C4  C9  SING Y N 6  
L0H C5  N6  SING Y N 7  
L0H N6  N8  SING Y N 8  
L0H N8  C9  DOUB N N 9  
L0H C9  C10 SING Y N 10 
L0H C10 N11 DOUB N N 11 
L0H C10 N18 SING Y N 12 
L0H N11 C12 SING N N 13 
L0H C12 C13 SING Y N 14 
L0H C12 C17 DOUB Y N 15 
L0H C13 C14 DOUB Y N 16 
L0H C14 C15 SING Y N 17 
L0H C15 C16 DOUB Y N 18 
L0H C16 C17 SING Y N 19 
L0H C17 N18 SING N N 20 
L0H C20 C21 SING Y N 21 
L0H C20 C25 DOUB N N 22 
L0H C21 C22 DOUB Y N 23 
L0H C22 C23 SING N N 24 
L0H C23 C24 DOUB Y N 25 
L0H C24 C25 SING N N 26 
L0H N3  H3  SING Y N 27 
L0H C5  H5  SING N N 28 
L0H N6  H6  SING Y N 29 
L0H N18 H18 SING Y N 30 
L0H C13 H13 SING Y N 31 
L0H C14 H14 SING N N 32 
L0H C15 H15 SING Y N 33 
L0H C16 H16 SING N N 34 
L0H C21 H21 SING Y N 35 
L0H C25 H25 SING N N 36 
L0H C22 H22 SING Y N 37 
L0H C23 H23 SING N N 38 
L0H C24 H24 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 
L0H SMILES           ACDLabs              10.04 O=C(Nc1c(nnc1)c2nc3ccccc3n2)c4ccccc4                                                                                          
L0H InChI            InChI                1.01  InChI=1/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) 
L0H SMILES_CANONICAL CACTVS               3.341 O=C(Nc1c[nH]nc1c2[nH]c3ccccc3n2)c4ccccc4                                                                                      
L0H SMILES           CACTVS               3.341 O=C(Nc1c[nH]nc1c2[nH]c3ccccc3n2)c4ccccc4                                                                                      
L0H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=O)Nc2c[nH]nc2c3[nH]c4ccccc4n3                                                                                    
L0H SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=O)Nc2c[nH]nc2c3[nH]c4ccccc4n3                                                                                    
# 
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 
L0H "SYSTEMATIC NAME" ACDLabs              10.04 N-[3-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]benzamide 
L0H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[3-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]benzamide 
# 
