data_VX3
# 
_chem_comp.id                                    VX3 
_chem_comp.name                                  "2,3-diphenyl-1H-indole-7-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-29 
_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                        313.349 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VX3 
_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        3BGZ 
_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 
VX3 O2  O2  O 0 1 N N N -16.353 34.639 1.306  -3.750 2.051  -0.114 O2  VX3 1  
VX3 C16 C16 C 0 1 Y N N -19.469 37.586 -1.023 0.318  -0.642 0.029  C16 VX3 2  
VX3 C19 C19 C 0 1 Y N N -22.352 39.879 -1.977 3.069  -3.013 -0.933 C19 VX3 3  
VX3 C3  C3  C 0 1 N N N -16.636 35.537 2.261  -4.205 0.925  -0.061 C3  VX3 4  
VX3 O4  O4  O 0 1 N N N -15.997 35.542 3.310  -5.539 0.737  -0.056 O4  VX3 5  
VX3 C5  C5  C 0 1 Y N N -17.671 36.548 1.986  -3.297 -0.234 -0.002 C5  VX3 6  
VX3 C6  C6  C 0 1 Y N N -18.184 36.687 0.672  -1.904 -0.042 -0.007 C6  VX3 7  
VX3 N7  N7  N 0 1 Y N N -17.957 36.014 -0.504 -1.116 1.080  -0.060 N7  VX3 8  
VX3 C9  C9  C 0 1 Y N N -18.705 36.549 -1.523 0.213  0.731  -0.038 C9  VX3 9  
VX3 C10 C10 C 0 1 Y N N -18.694 36.030 -2.915 1.347  1.675  -0.080 C10 VX3 10 
VX3 C11 C11 C 0 1 Y N N -19.878 36.024 -3.684 2.418  1.448  -0.948 C11 VX3 11 
VX3 C12 C12 C 0 1 Y N N -19.854 35.527 -4.979 3.474  2.334  -0.982 C12 VX3 12 
VX3 C13 C13 C 0 1 Y N N -18.669 35.029 -5.512 3.475  3.446  -0.159 C13 VX3 13 
VX3 C14 C14 C 0 1 Y N N -17.504 35.011 -4.748 2.418  3.677  0.704  C14 VX3 14 
VX3 C15 C15 C 0 1 Y N N -17.509 35.501 -3.459 1.352  2.803  0.744  C15 VX3 15 
VX3 C17 C17 C 0 1 Y N N -20.369 38.526 -1.750 1.567  -1.435 0.077  C17 VX3 16 
VX3 C18 C18 C 0 1 Y N N -21.609 38.952 -1.253 1.903  -2.277 -0.984 C18 VX3 17 
VX3 C20 C20 C 0 1 Y N N -21.872 40.405 -3.177 3.901  -2.922 0.169  C20 VX3 18 
VX3 C21 C21 C 0 1 Y N N -20.633 40.014 -3.668 3.570  -2.094 1.227  C21 VX3 19 
VX3 C22 C22 C 0 1 Y N N -19.885 39.096 -2.954 2.407  -1.352 1.188  C22 VX3 20 
VX3 C23 C23 C 0 1 Y N N -19.125 37.695 0.406  -1.058 -1.163 0.050  C23 VX3 21 
VX3 C24 C24 C 0 1 Y N N -19.547 38.542 1.437  -1.599 -2.447 0.111  C24 VX3 22 
VX3 C25 C25 C 0 1 Y N N -19.054 38.406 2.716  -2.968 -2.619 0.115  C25 VX3 23 
VX3 C26 C26 C 0 1 Y N N -18.102 37.426 2.993  -3.814 -1.527 0.059  C26 VX3 24 
VX3 H19 H19 H 0 1 N N N -23.315 40.196 -1.605 3.331  -3.665 -1.753 H19 VX3 25 
VX3 HO4 HO4 H 0 1 N N N -15.344 34.852 3.287  -6.094 1.528  -0.096 HO4 VX3 26 
VX3 H11 H11 H 0 1 N N N -20.798 36.405 -3.266 2.418  0.580  -1.591 H11 VX3 27 
VX3 H12 H12 H 0 1 N N N -20.755 35.527 -5.574 4.302  2.160  -1.653 H12 VX3 28 
VX3 H13 H13 H 0 1 N N N -18.652 34.654 -6.525 4.304  4.137  -0.189 H13 VX3 29 
VX3 H14 H14 H 0 1 N N N -16.593 34.611 -5.167 2.425  4.547  1.344  H14 VX3 30 
VX3 H15 H15 H 0 1 N N N -16.605 35.479 -2.868 0.528  2.984  1.418  H15 VX3 31 
VX3 H18 H18 H 0 1 N N N -21.984 38.564 -0.317 1.253  -2.352 -1.843 H18 VX3 32 
VX3 H20 H20 H 0 1 N N N -22.467 41.120 -3.727 4.812  -3.500 0.204  H20 VX3 33 
VX3 H21 H21 H 0 1 N N N -20.259 40.422 -4.595 4.223  -2.027 2.084  H21 VX3 34 
VX3 H22 H22 H 0 1 N N N -18.911 38.807 -3.322 2.150  -0.705 2.014  H22 VX3 35 
VX3 H24 H24 H 0 1 N N N -20.271 39.315 1.226  -0.947 -3.306 0.155  H24 VX3 36 
VX3 H25 H25 H 0 1 N N N -19.404 39.057 3.503  -3.382 -3.616 0.162  H25 VX3 37 
VX3 H26 H26 H 0 1 N N N -17.693 37.342 3.989  -4.884 -1.677 0.063  H26 VX3 38 
VX3 HN7 HN7 H 0 1 N N N -17.332 35.240 -0.604 -1.450 1.990  -0.105 HN7 VX3 39 
# 
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 
VX3 O2  C3  DOUB N N 1  
VX3 C17 C16 SING Y N 2  
VX3 C9  C16 DOUB Y N 3  
VX3 C16 C23 SING N N 4  
VX3 C20 C19 DOUB N N 5  
VX3 C19 C18 SING N N 6  
VX3 C19 H19 SING N N 7  
VX3 C5  C3  SING Y N 8  
VX3 C3  O4  SING Y N 9  
VX3 O4  HO4 SING Y N 10 
VX3 C6  C5  SING N N 11 
VX3 C5  C26 DOUB Y N 12 
VX3 N7  C6  SING Y N 13 
VX3 C23 C6  DOUB N N 14 
VX3 C9  N7  SING Y N 15 
VX3 C10 C9  SING N N 16 
VX3 C11 C10 DOUB Y N 17 
VX3 C15 C10 SING N N 18 
VX3 C12 C11 SING Y N 19 
VX3 C11 H11 SING Y N 20 
VX3 C13 C12 DOUB N N 21 
VX3 C12 H12 SING Y N 22 
VX3 C13 C14 SING N N 23 
VX3 C13 H13 SING Y N 24 
VX3 C14 C15 DOUB N N 25 
VX3 C14 H14 SING N N 26 
VX3 C15 H15 SING Y N 27 
VX3 C22 C17 SING N N 28 
VX3 C17 C18 DOUB Y N 29 
VX3 C18 H18 SING N N 30 
VX3 C21 C20 SING Y N 31 
VX3 C20 H20 SING Y N 32 
VX3 C21 C22 DOUB N N 33 
VX3 C21 H21 SING Y N 34 
VX3 C22 H22 SING N N 35 
VX3 C23 C24 SING Y N 36 
VX3 C24 C25 DOUB Y N 37 
VX3 C24 H24 SING Y N 38 
VX3 C25 C26 SING N N 39 
VX3 C25 H25 SING Y N 40 
VX3 C26 H26 SING N N 41 
VX3 N7  HN7 SING N N 42 
# 
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 
VX3 SMILES           ACDLabs              10.04 O=C(O)c1cccc2c1nc(c2c3ccccc3)c4ccccc4                                                                                    
VX3 InChI            InChI                1.02b InChI=1/C21H15NO2/c23-21(24)17-13-7-12-16-18(14-8-3-1-4-9-14)19(22-20(16)17)15-10-5-2-6-11-15/h1-13,22H,(H,23,24)/f/h23H 
VX3 InChIKey         InChI                1.02b OLUDUXWVPIEHDA-MPIMZMORCB                                                                                                
VX3 SMILES_CANONICAL CACTVS               3.341 OC(=O)c1cccc2c1[nH]c(c3ccccc3)c2c4ccccc4                                                                                 
VX3 SMILES           CACTVS               3.341 OC(=O)c1cccc2c1[nH]c(c3ccccc3)c2c4ccccc4                                                                                 
VX3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c3cccc(c3[nH]c2c4ccccc4)C(=O)O                                                                               
VX3 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c3cccc(c3[nH]c2c4ccccc4)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 
VX3 "SYSTEMATIC NAME" ACDLabs              10.04 "2,3-diphenyl-1H-indole-7-carboxylic acid" 
VX3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,3-diphenyl-1H-indole-7-carboxylic acid" 
# 
