data_X28 # _chem_comp.id X28 _chem_comp.name ;3-(5'-BENZYL-2'-CARBAMOYLBIPHENYL-3-YL)PROPANOIC ACID ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-29 _chem_comp.pdbx_modified_date 2016-09-09 _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 359.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X28 _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 5G3N _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 X28 C1 C1 C 0 1 Y N N -6.867 31.645 -4.333 3.847 -4.011 1.192 C1 X28 1 X28 C2 C2 C 0 1 Y N N -5.676 32.342 -4.336 2.706 -3.949 0.414 C2 X28 2 X28 C3 C3 C 0 1 Y N N -5.457 33.347 -3.406 2.551 -2.928 -0.505 C3 X28 3 X28 C4 C4 C 0 1 Y N N -6.438 33.645 -2.482 3.537 -1.969 -0.646 C4 X28 4 X28 C5 C5 C 0 1 Y N N -7.626 32.935 -2.468 4.677 -2.031 0.132 C5 X28 5 X28 C6 C6 C 0 1 Y N N -7.854 31.938 -3.396 4.833 -3.053 1.050 C6 X28 6 X28 C7 C7 C 0 1 N N N -6.199 34.735 -1.491 3.368 -0.857 -1.649 C7 X28 7 X28 C8 C8 C 0 1 Y N N -6.470 36.126 -1.976 2.678 0.311 -0.992 C8 X28 8 X28 C9 C9 C 0 1 Y N N -6.003 37.176 -1.207 3.431 1.295 -0.372 C9 X28 9 X28 C10 C10 C 0 1 Y N N -6.231 38.465 -1.613 2.813 2.369 0.233 C10 X28 10 X28 C11 C11 C 0 1 Y N N -6.926 38.702 -2.788 1.422 2.470 0.223 C11 X28 11 X28 C12 C12 C 0 1 Y N N -7.454 37.675 -3.567 0.659 1.471 -0.407 C12 X28 12 X28 C13 C13 C 0 1 Y N N -7.204 36.390 -3.127 1.301 0.397 -1.017 C13 X28 13 X28 C14 C14 C 0 1 Y N N -8.236 37.860 -4.806 -0.820 1.563 -0.426 C14 X28 14 X28 C15 C15 C 0 1 Y N N -9.317 37.033 -5.089 -1.445 2.677 -0.986 C15 X28 15 X28 C16 C16 C 0 1 Y N N -10.048 37.166 -6.250 -2.822 2.758 -1.001 C16 X28 16 X28 C17 C17 C 0 1 Y N N -9.710 38.145 -7.167 -3.583 1.735 -0.463 C17 X28 17 X28 C18 C18 C 0 1 Y N N -8.639 38.974 -6.919 -2.970 0.628 0.094 C18 X28 18 X28 C19 C19 C 0 1 Y N N -7.905 38.806 -5.755 -1.593 0.534 0.110 C19 X28 19 X28 C20 C20 C 0 1 N N N -8.287 40.024 -7.927 -3.806 -0.481 0.679 C20 X28 20 X28 C21 C21 C 0 1 N N N -8.377 41.411 -7.313 -4.114 -1.515 -0.406 C21 X28 21 X28 C22 C22 C 0 1 N N N -9.805 41.818 -7.078 -4.950 -2.623 0.179 C22 X28 22 X28 O23 O23 O 0 1 N N N -10.715 41.715 -7.881 -5.268 -2.590 1.344 O23 X28 23 X28 O24 O24 O 0 1 N N N -9.993 42.377 -5.858 -5.343 -3.648 -0.595 O24 X28 24 X28 C25 C25 C 0 1 N N N -7.223 40.108 -3.113 0.755 3.617 0.870 C25 X28 25 X28 O26 O26 O 0 1 N N N -8.377 40.489 -3.018 -0.457 3.642 0.963 O26 X28 26 X28 N27 N27 N 0 1 N N N -6.204 40.922 -3.465 1.489 4.637 1.356 N27 X28 27 X28 H1 H1 H 0 1 N N N -7.035 30.867 -5.063 3.966 -4.806 1.913 H1 X28 28 X28 H2 H2 H 0 1 N N N -4.914 32.105 -5.063 1.936 -4.698 0.524 H2 X28 29 X28 H6 H6 H 0 1 N N N -8.786 31.393 -3.395 5.724 -3.101 1.658 H6 X28 30 X28 H3 H3 H 0 1 N N N -4.525 33.893 -3.405 1.660 -2.879 -1.113 H3 X28 31 X28 H5 H5 H 0 1 N N N -8.379 33.162 -1.727 5.448 -1.282 0.022 H5 X28 32 X28 H71C H71C H 0 0 N N N -6.846 34.549 -0.621 4.347 -0.543 -2.012 H71C X28 33 X28 H72C H72C H 0 0 N N N -5.145 34.685 -1.181 2.766 -1.210 -2.486 H72C X28 34 X28 H9 H9 H 0 1 N N N -5.462 36.982 -0.293 4.509 1.220 -0.362 H9 X28 35 X28 H13 H13 H 0 1 N N N -7.593 35.560 -3.698 0.721 -0.372 -1.507 H13 X28 36 X28 H10 H10 H 0 1 N N N -5.871 39.292 -1.020 3.406 3.132 0.716 H10 X28 37 X28 H15 H15 H 0 1 N N N -9.591 36.266 -4.380 -0.852 3.476 -1.406 H15 X28 38 X28 H19 H19 H 0 1 N N N -7.045 39.437 -5.585 -1.115 -0.333 0.541 H19 X28 39 X28 H16 H16 H 0 1 N N N -10.882 36.508 -6.443 -3.307 3.620 -1.434 H16 X28 40 X28 H17 H17 H 0 1 N N N -10.284 38.259 -8.075 -4.661 1.803 -0.477 H17 X28 41 X28 H201 H201 H 0 0 N N N -7.260 39.853 -8.283 -3.259 -0.959 1.491 H201 X28 42 X28 H202 H202 H 0 0 N N N -8.985 39.959 -8.775 -4.739 -0.068 1.063 H202 X28 43 X28 H211 H211 H 0 0 N N N -7.842 41.412 -6.352 -4.661 -1.036 -1.219 H211 X28 44 X28 H212 H212 H 0 0 N N N -7.907 42.135 -7.995 -3.181 -1.927 -0.790 H212 X28 45 X28 H271 H271 H 0 0 N N N -6.380 41.887 -3.662 2.456 4.617 1.282 H271 X28 46 X28 H272 H272 H 0 0 N N N -5.274 40.560 -3.529 1.051 5.391 1.781 H272 X28 47 X28 H24 H24 H 0 1 N N N -10.900 42.647 -5.769 -5.878 -4.335 -0.175 H24 X28 48 # 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 X28 C1 C2 SING Y N 1 X28 C1 C6 DOUB Y N 2 X28 C2 C3 DOUB Y N 3 X28 C3 C4 SING Y N 4 X28 C4 C5 DOUB Y N 5 X28 C4 C7 SING N N 6 X28 C5 C6 SING Y N 7 X28 C7 C8 SING N N 8 X28 C8 C9 SING Y N 9 X28 C8 C13 DOUB Y N 10 X28 C9 C10 DOUB Y N 11 X28 C10 C11 SING Y N 12 X28 C11 C12 DOUB Y N 13 X28 C11 C25 SING N N 14 X28 C12 C13 SING Y N 15 X28 C12 C14 SING N N 16 X28 C14 C15 SING Y N 17 X28 C14 C19 DOUB Y N 18 X28 C15 C16 DOUB Y N 19 X28 C16 C17 SING Y N 20 X28 C17 C18 DOUB Y N 21 X28 C18 C19 SING Y N 22 X28 C18 C20 SING N N 23 X28 C20 C21 SING N N 24 X28 C21 C22 SING N N 25 X28 C22 O23 DOUB N N 26 X28 C22 O24 SING N N 27 X28 C25 O26 DOUB N N 28 X28 C25 N27 SING N N 29 X28 C1 H1 SING N N 30 X28 C2 H2 SING N N 31 X28 C6 H6 SING N N 32 X28 C3 H3 SING N N 33 X28 C5 H5 SING N N 34 X28 C7 H71C SING N N 35 X28 C7 H72C SING N N 36 X28 C9 H9 SING N N 37 X28 C13 H13 SING N N 38 X28 C10 H10 SING N N 39 X28 C15 H15 SING N N 40 X28 C19 H19 SING N N 41 X28 C16 H16 SING N N 42 X28 C17 H17 SING N N 43 X28 C20 H201 SING N N 44 X28 C20 H202 SING N N 45 X28 C21 H211 SING N N 46 X28 C21 H212 SING N N 47 X28 N27 H271 SING N N 48 X28 N27 H272 SING N N 49 X28 O24 H24 SING N N 50 # 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 X28 InChI InChI 1.03 "InChI=1S/C23H21NO3/c24-23(27)20-11-9-18(13-16-5-2-1-3-6-16)15-21(20)19-8-4-7-17(14-19)10-12-22(25)26/h1-9,11,14-15H,10,12-13H2,(H2,24,27)(H,25,26)" X28 InChIKey InChI 1.03 UHEGDWIZAOPGIY-UHFFFAOYSA-N X28 SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(Cc2ccccc2)cc1c3cccc(CCC(O)=O)c3" X28 SMILES CACTVS 3.385 "NC(=O)c1ccc(Cc2ccccc2)cc1c3cccc(CCC(O)=O)c3" X28 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cc2ccc(c(c2)c3cccc(c3)CCC(=O)O)C(=O)N" X28 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cc2ccc(c(c2)c3cccc(c3)CCC(=O)O)C(=O)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 X28 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[3-[2-aminocarbonyl-5-(phenylmethyl)phenyl]phenyl]propanoic 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 X28 "Create component" 2016-04-29 EBI X28 "Initial release" 2016-09-14 RCSB #