data_VGN
# 
_chem_comp.id                                    VGN 
_chem_comp.name                                  "2-ACETAMIDO-5-(4-PHENYLPHENYL)BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H17 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-10-15 
_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                        331.365 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VGN 
_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        2WV8 
_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 
VGN CB   CB   C 0 1 Y N N 49.504 41.360 -1.274 2.773  -1.484 -0.351 CB   VGN 1  
VGN CG   CG   C 0 1 Y N N 50.384 42.506 -1.198 1.397  -1.445 -0.302 CG   VGN 2  
VGN C16  C16  C 0 1 Y N N 53.504 46.395 -1.765 -3.520 -0.130 -0.015 C16  VGN 3  
VGN O1   O1   O 0 1 N N N 47.770 40.514 -5.142 4.833  2.149  -0.164 O1   VGN 4  
VGN C22  C22  C 0 1 Y N N 55.890 49.398 -2.366 -7.111 -1.243 -0.007 C22  VGN 5  
VGN C9   C9   C 0 1 Y N N 51.508 45.194 -0.975 -1.478 -1.378 -0.201 C9   VGN 6  
VGN C19  C19  C 0 1 Y N N 54.841 48.470 -2.587 -5.732 -1.280 -0.057 C19  VGN 7  
VGN C17  C17  C 0 1 Y N N 54.598 47.465 -1.620 -5.002 -0.096 0.037  C17  VGN 8  
VGN C8   C8   C 0 1 Y N N 52.617 44.516 -3.079 -1.416 1.025  0.031  C8   VGN 9  
VGN C12  C12  C 0 1 Y N N 53.533 45.533 -2.871 -2.792 1.056  0.080  C12  VGN 10 
VGN C18  C18  C 0 1 Y N N 55.423 47.413 -0.443 -5.670 1.119  0.181  C18  VGN 11 
VGN C6   C6   C 0 1 Y N N 48.915 40.957 -2.506 3.509  -0.309 -0.264 C6   VGN 12 
VGN C3   C3   C 0 1 Y N N 50.639 43.201 -2.343 0.731  -0.225 -0.164 C3   VGN 13 
VGN C4   C4   C 0 1 Y N N 49.226 41.722 -3.660 2.849  0.922  -0.125 C4   VGN 14 
VGN O2   O2   O 0 1 N N N 49.142 41.970 -6.068 2.995  3.341  0.200  O2   VGN 15 
VGN C13  C13  C 0 1 Y N N 52.458 46.230 -0.785 -2.855 -1.347 -0.153 C13  VGN 16 
VGN C5   C5   C 0 1 N N N 48.634 41.336 -4.993 3.625  2.172  -0.032 C5   VGN 17 
VGN C2   C2   C 0 1 Y N N 50.086 42.846 -3.584 1.456  0.958  -0.076 C2   VGN 18 
VGN C21  C21  C 0 1 Y N N 56.691 49.343 -1.213 -7.768 -0.034 0.135  C21  VGN 19 
VGN C23  C23  C 0 1 Y N N 51.588 44.340 -2.106 -0.751 -0.192 -0.112 C23  VGN 20 
VGN C20  C20  C 0 1 Y N N 56.461 48.348 -0.244 -7.049 1.144  0.229  C20  VGN 21 
VGN N10  N10  N 0 1 N N N 48.008 39.774 -2.581 4.900  -0.353 -0.314 N10  VGN 22 
VGN C1   C1   C 0 1 N N N 46.669 37.753 -1.733 7.069  -1.382 0.282  C1   VGN 23 
VGN C14  C14  C 0 1 N N N 47.618 38.918 -1.467 5.562  -1.383 0.248  C14  VGN 24 
VGN O15  O15  O 0 1 N N N 48.099 39.145 -0.139 4.946  -2.312 0.726  O15  VGN 25 
VGN HB   HB   H 0 1 N N N 49.289 40.798 -0.377 3.282  -2.431 -0.454 HB   VGN 26 
VGN HG   HG   H 0 1 N N N 50.827 42.803 -0.259 0.830  -2.362 -0.371 HG   VGN 27 
VGN H12  H12  H 0 1 N N N 54.315 45.671 -3.603 -3.308 1.999  0.190  H12  VGN 28 
VGN H13  H13  H 0 1 N N N 52.400 46.881 0.075  -3.418 -2.266 -0.221 H13  VGN 29 
VGN H22  H22  H 0 1 N N N 56.078 50.166 -3.102 -7.678 -2.159 -0.085 H22  VGN 30 
VGN H19  H19  H 0 1 N N N 54.236 48.529 -3.480 -5.220 -2.224 -0.168 H19  VGN 31 
VGN H21  H21  H 0 1 N N N 57.483 50.064 -1.070 -8.847 -0.010 0.173  H21  VGN 32 
VGN H9   H9   H 0 1 N N N 50.717 45.054 -0.253 -0.963 -2.321 -0.307 H9   VGN 33 
VGN H18  H18  H 0 1 N N N 55.246 46.648 0.298  -5.109 2.039  0.255  H18  VGN 34 
VGN H8   H8   H 0 1 N N N 52.679 43.878 -3.948 -0.852 1.944  0.105  H8   VGN 35 
VGN H20  H20  H 0 1 N N N 57.074 48.301 0.644  -7.567 2.085  0.341  H20  VGN 36 
VGN H10  H10  H 0 1 N N N 47.633 39.547 -3.480 5.392  0.359  -0.752 H10  VGN 37 
VGN H2   H2   H 0 1 N N N 50.313 43.422 -4.469 0.941  1.902  0.030  H2   VGN 38 
VGN HA   HA   H 0 1 N N N 48.713 41.654 -6.855 3.546  4.133  0.253  HA   VGN 39 
VGN H11C H11C H 0 0 N N N 46.441 37.703 -2.808 7.411  -0.900 1.198  H11C VGN 40 
VGN H12C H12C H 0 0 N N N 47.144 36.813 -1.416 7.434  -2.409 0.252  H12C VGN 41 
VGN H13C H13C H 0 0 N N N 45.738 37.903 -1.167 7.451  -0.836 -0.581 H13C VGN 42 
# 
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 
VGN CB  CG   SING Y N 1  
VGN CB  C6   DOUB Y N 2  
VGN CG  C3   DOUB Y N 3  
VGN C16 C17  SING Y N 4  
VGN C16 C12  SING Y N 5  
VGN C16 C13  DOUB Y N 6  
VGN O1  C5   DOUB N N 7  
VGN C22 C19  DOUB Y N 8  
VGN C22 C21  SING Y N 9  
VGN C9  C13  SING Y N 10 
VGN C9  C23  DOUB Y N 11 
VGN C19 C17  SING Y N 12 
VGN C17 C18  DOUB Y N 13 
VGN C8  C12  DOUB Y N 14 
VGN C8  C23  SING Y N 15 
VGN C18 C20  SING Y N 16 
VGN C6  C4   SING Y N 17 
VGN C6  N10  SING N N 18 
VGN C3  C2   SING Y N 19 
VGN C3  C23  SING Y N 20 
VGN C4  C5   SING N N 21 
VGN C4  C2   DOUB Y N 22 
VGN O2  C5   SING N N 23 
VGN C21 C20  DOUB Y N 24 
VGN N10 C14  SING N N 25 
VGN C1  C14  SING N N 26 
VGN C14 O15  DOUB N N 27 
VGN CB  HB   SING N N 28 
VGN CG  HG   SING N N 29 
VGN C12 H12  SING N N 30 
VGN C13 H13  SING N N 31 
VGN C22 H22  SING N N 32 
VGN C19 H19  SING N N 33 
VGN C21 H21  SING N N 34 
VGN C9  H9   SING N N 35 
VGN C18 H18  SING N N 36 
VGN C8  H8   SING N N 37 
VGN C20 H20  SING N N 38 
VGN N10 H10  SING N N 39 
VGN C2  H2   SING N N 40 
VGN O2  HA   SING N N 41 
VGN C1  H11C SING N N 42 
VGN C1  H12C SING N N 43 
VGN C1  H13C SING N N 44 
# 
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 
VGN SMILES           ACDLabs              10.04 "O=C(O)c3cc(c2ccc(c1ccccc1)cc2)ccc3NC(=O)C"                                                                                    
VGN SMILES_CANONICAL CACTVS               3.352 "CC(=O)Nc1ccc(cc1C(O)=O)c2ccc(cc2)c3ccccc3"                                                                                    
VGN SMILES           CACTVS               3.352 "CC(=O)Nc1ccc(cc1C(O)=O)c2ccc(cc2)c3ccccc3"                                                                                    
VGN SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(=O)Nc1ccc(cc1C(=O)O)c2ccc(cc2)c3ccccc3"                                                                                    
VGN SMILES           "OpenEye OEToolkits" 1.6.1 "CC(=O)Nc1ccc(cc1C(=O)O)c2ccc(cc2)c3ccccc3"                                                                                    
VGN InChI            InChI                1.03  "InChI=1S/C21H17NO3/c1-14(23)22-20-12-11-18(13-19(20)21(24)25)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,22,23)(H,24,25)" 
VGN InChIKey         InChI                1.03  XXPKIBVYLUEVCV-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 
VGN "SYSTEMATIC NAME" ACDLabs              10.04 
;4-(acetylamino)-1,1':4',1''-terphenyl-3-carboxylic acid
;
VGN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-acetamido-5-(4-phenylphenyl)benzoic acid"              
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VGN "Create component"     2009-10-15 EBI  
VGN "Modify aromatic_flag" 2011-06-04 RCSB 
VGN "Modify descriptor"    2011-06-04 RCSB 
# 
