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 #