data_VI
# 
_chem_comp.id                                    VI 
_chem_comp.name                                  "1,3-DIPHENYL-1H-PYRAZOLE-4,5-DICARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H12 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-29 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        308.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
VI O23  O23  O 0 1 N N N 20.631 26.425 -1.558 2.957  1.837  -0.280 O23  VI 1  
VI C18  C18  C 0 1 N N N 19.681 25.656 -1.324 1.630  2.042  -0.163 C18  VI 2  
VI O22  O22  O 0 1 N N N 18.916 25.211 -2.209 1.190  3.174  -0.137 O22  VI 3  
VI C4   C4   C 0 1 Y N N 19.339 25.209 0.044  0.714  0.894  -0.066 C4   VI 4  
VI N5   N5   N 0 1 Y N N 18.870 24.041 0.489  1.058  -0.419 0.043  N5   VI 5  
VI C6   C6   C 0 1 Y N N 18.748 22.915 -0.263 2.370  -0.900 0.082  C6   VI 6  
VI C11  C11  C 0 1 Y N N 19.888 22.427 -0.948 3.310  -0.292 0.905  C11  VI 7  
VI C10  C10  C 0 1 Y N N 19.893 21.277 -1.730 4.606  -0.770 0.941  C10  VI 8  
VI C9   C9   C 0 1 Y N N 18.730 20.525 -1.838 4.968  -1.851 0.159  C9   VI 9  
VI C8   C8   C 0 1 Y N N 17.577 20.939 -1.166 4.035  -2.458 -0.662 C8   VI 10 
VI C7   C7   C 0 1 Y N N 17.606 22.103 -0.383 2.736  -1.990 -0.698 C7   VI 11 
VI N1   N1   N 0 1 Y N N 18.665 23.994 1.879  0.006  -1.152 0.105  N1   VI 12 
VI C3   C3   C 0 1 Y N N 19.391 26.068 1.254  -0.685 0.934  -0.062 C3   VI 13 
VI C19  C19  C 0 1 N N N 19.846 27.471 1.291  -1.550 2.124  -0.158 C19  VI 14 
VI O21  O21  O 0 1 N N N 21.067 27.697 1.631  -1.944 2.575  -1.365 O21  VI 15 
VI O20  O20  O 0 1 N N N 19.024 28.361 0.998  -1.908 2.697  0.851  O20  VI 16 
VI C2   C2   C 0 1 Y N N 18.937 25.230 2.407  -1.087 -0.423 0.045  C2   VI 17 
VI C12  C12  C 0 1 Y N N 18.821 25.559 3.854  -2.481 -0.925 0.088  C12  VI 18 
VI C17  C17  C 0 1 Y N N 18.944 26.879 4.323  -2.826 -2.092 -0.592 C17  VI 19 
VI C16  C16  C 0 1 Y N N 18.872 27.109 5.698  -4.125 -2.555 -0.548 C16  VI 20 
VI C15  C15  C 0 1 Y N N 18.660 26.031 6.597  -5.085 -1.863 0.168  C15  VI 21 
VI C14  C14  C 0 1 Y N N 18.538 24.720 6.126  -4.749 -0.704 0.844  C14  VI 22 
VI C13  C13  C 0 1 Y N N 18.623 24.486 4.752  -3.452 -0.235 0.813  C13  VI 23 
VI HO23 HO23 H 0 0 N N N 20.670 26.606 -2.490 3.559  2.591  -0.343 HO23 VI 24 
VI H11  H11  H 0 1 N N N 20.810 22.982 -0.857 3.029  0.553  1.516  H11  VI 25 
VI H10  H10  H 0 1 N N N 20.791 20.972 -2.247 5.337  -0.298 1.581  H10  VI 26 
VI H9   H9   H 0 1 N N N 18.717 19.627 -2.437 5.981  -2.222 0.188  H9   VI 27 
VI H8   H8   H 0 1 N N N 16.666 20.365 -1.249 4.321  -3.302 -1.272 H8   VI 28 
VI H7   H7   H 0 1 N N N 16.712 22.388 0.151  2.008  -2.464 -1.339 H7   VI 29 
VI HO21 HO21 H 0 0 N N N 21.231 28.633 1.621  -2.512 3.355  -1.428 HO21 VI 30 
VI H17  H17  H 0 1 N N N 19.091 27.698 3.634  -2.077 -2.633 -1.152 H17  VI 31 
VI H16  H16  H 0 1 N N N 18.978 28.113 6.080  -4.394 -3.459 -1.075 H16  VI 32 
VI H15  H15  H 0 1 N N N 18.592 26.226 7.657  -6.101 -2.228 0.199  H15  VI 33 
VI H14  H14  H 0 1 N N N 18.381 23.902 6.813  -5.503 -0.167 1.402  H14  VI 34 
VI H13  H13  H 0 1 N N N 18.537 23.478 4.373  -3.190 0.670  1.342  H13  VI 35 
# 
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 
VI O23 C18  SING N N 1  
VI O23 HO23 SING N N 2  
VI C18 O22  DOUB N N 3  
VI C18 C4   SING N N 4  
VI C4  N5   SING Y N 5  
VI C4  C3   DOUB Y N 6  
VI N5  C6   SING N N 7  
VI N5  N1   SING Y N 8  
VI C6  C11  DOUB Y N 9  
VI C6  C7   SING Y N 10 
VI C11 C10  SING Y N 11 
VI C11 H11  SING N N 12 
VI C10 C9   DOUB Y N 13 
VI C10 H10  SING N N 14 
VI C9  C8   SING Y N 15 
VI C9  H9   SING N N 16 
VI C8  C7   DOUB Y N 17 
VI C8  H8   SING N N 18 
VI C7  H7   SING N N 19 
VI N1  C2   DOUB Y N 20 
VI C3  C19  SING N N 21 
VI C3  C2   SING Y N 22 
VI C19 O21  SING N N 23 
VI C19 O20  DOUB N N 24 
VI O21 HO21 SING N N 25 
VI C2  C12  SING N N 26 
VI C12 C17  DOUB Y N 27 
VI C12 C13  SING Y N 28 
VI C17 C16  SING Y N 29 
VI C17 H17  SING N N 30 
VI C16 C15  DOUB Y N 31 
VI C16 H16  SING N N 32 
VI C15 C14  SING Y N 33 
VI C15 H15  SING N N 34 
VI C14 C13  DOUB Y N 35 
VI C14 H14  SING N N 36 
VI C13 H13  SING N N 37 
# 
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 
VI SMILES           ACDLabs              10.04 O=C(O)c2c(nn(c1ccccc1)c2C(=O)O)c3ccccc3                                                                                      
VI InChI            InChI                1.02b InChI=1/C17H12N2O4/c20-16(21)13-14(11-7-3-1-4-8-11)18-19(15(13)17(22)23)12-9-5-2-6-10-12/h1-10H,(H,20,21)(H,22,23)/f/h20,22H 
VI InChIKey         InChI                1.02b WERNQSNSNVDBBJ-MMRXBHCZCX                                                                                                    
VI SMILES_CANONICAL CACTVS               3.341 OC(=O)c1n(nc(c2ccccc2)c1C(O)=O)c3ccccc3                                                                                      
VI SMILES           CACTVS               3.341 OC(=O)c1n(nc(c2ccccc2)c1C(O)=O)c3ccccc3                                                                                      
VI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c(c(n(n2)c3ccccc3)C(=O)O)C(=O)O                                                                                  
VI SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c(c(n(n2)c3ccccc3)C(=O)O)C(=O)O                                                                                  
# 
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 
VI "SYSTEMATIC NAME" ACDLabs              10.04 "1,3-diphenyl-1H-pyrazole-4,5-dicarboxylic acid" 
VI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,5-diphenylpyrazole-3,4-dicarboxylic acid"     
# 
