data_GKN # _chem_comp.id GKN _chem_comp.name "3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-23 _chem_comp.pdbx_modified_date 2018-11-23 _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 325.402 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GKN _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 6HPY _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 GKN C4 C1 C 0 1 Y N N -3.182 15.083 17.893 3.950 0.598 0.442 C4 GKN 1 GKN C5 C2 C 0 1 N N N -4.423 14.774 18.701 5.454 0.521 0.505 C5 GKN 2 GKN C6 C3 C 0 1 N N N -4.420 15.353 20.120 5.963 -0.425 -0.585 C6 GKN 3 GKN C2 C4 C 0 1 Y N N -2.128 15.422 15.747 1.964 1.636 -0.401 C2 GKN 4 GKN C12 C5 C 0 1 Y N N 3.492 14.583 12.061 -4.549 -1.331 0.064 C12 GKN 5 GKN C11 C6 C 0 1 Y N N 2.241 14.458 12.639 -3.180 -1.404 0.215 C11 GKN 6 GKN C10 C7 C 0 1 Y N N 1.883 15.239 13.728 -2.412 -0.239 0.162 C10 GKN 7 GKN O1 O1 O 0 1 N N N -6.139 16.135 21.517 8.136 -1.278 -1.388 O1 GKN 8 GKN C8 C8 C 0 1 Y N N -1.921 15.076 18.478 3.182 -0.288 1.175 C8 GKN 9 GKN O2 O2 O 0 1 N N N -6.233 13.993 20.895 8.069 0.134 0.311 O2 GKN 10 GKN C7 C9 C 0 1 N N N -5.686 15.083 20.878 7.466 -0.502 -0.521 C7 GKN 11 GKN C3 C10 C 0 1 Y N N -3.267 15.282 16.522 3.342 1.559 -0.345 C3 GKN 12 GKN C9 C11 C 0 1 Y N N -0.777 15.206 17.710 1.804 -0.220 1.119 C9 GKN 13 GKN C1 C12 C 0 1 Y N N -0.871 15.345 16.329 1.189 0.741 0.325 C1 GKN 14 GKN N N1 N 0 1 N N N 0.323 15.272 15.564 -0.206 0.816 0.271 N GKN 15 GKN C C13 C 0 1 N N N 0.473 15.255 14.210 -0.944 -0.310 0.323 C GKN 16 GKN O O3 O 0 1 N N N -0.461 15.267 13.409 -0.403 -1.384 0.502 O GKN 17 GKN C19 C14 C 0 1 Y N N 2.833 16.098 14.270 -3.036 0.992 -0.044 C19 GKN 18 GKN C18 C15 C 0 1 Y N N 4.086 16.220 13.694 -4.406 1.051 -0.194 C18 GKN 19 GKN C13 C16 C 0 1 Y N N 4.430 15.486 12.561 -5.161 -0.107 -0.140 C13 GKN 20 GKN C14 C17 C 0 1 N N N 5.756 15.739 11.820 -6.658 -0.035 -0.306 C14 GKN 21 GKN C17 C18 C 0 1 N N N 6.804 16.368 12.757 -7.336 -0.586 0.950 C17 GKN 22 GKN C16 C19 C 0 1 N N N 6.330 14.422 11.264 -7.078 1.421 -0.516 C16 GKN 23 GKN C15 C20 C 0 1 N N N 5.523 16.707 10.649 -7.078 -0.868 -1.518 C15 GKN 24 GKN H1 H1 H 0 1 N N N -5.292 15.183 18.165 5.876 1.514 0.351 H1 GKN 25 GKN H2 H2 H 0 1 N N N -4.520 13.681 18.777 5.757 0.145 1.483 H2 GKN 26 GKN H3 H3 H 0 1 N N N -3.580 14.910 20.675 5.541 -1.418 -0.430 H3 GKN 27 GKN H4 H4 H 0 1 N N N -4.280 16.442 20.052 5.659 -0.049 -1.562 H4 GKN 28 GKN H5 H5 H 0 1 N N N -2.219 15.592 14.684 1.489 2.384 -1.019 H5 GKN 29 GKN H6 H6 H 0 1 N N N 3.746 13.971 11.208 -5.144 -2.232 0.100 H6 GKN 30 GKN H7 H7 H 0 1 N N N 1.536 13.745 12.238 -2.703 -2.360 0.375 H7 GKN 31 GKN H8 H8 H 0 1 N N N -6.938 15.907 21.978 9.099 -1.295 -1.309 H8 GKN 32 GKN H9 H9 H 0 1 N N N -1.833 14.967 19.549 3.661 -1.035 1.791 H9 GKN 33 GKN H10 H10 H 0 1 N N N -4.238 15.328 16.052 3.944 2.249 -0.916 H10 GKN 34 GKN H11 H11 H 0 1 N N N 0.193 15.200 18.185 1.205 -0.912 1.691 H11 GKN 35 GKN H12 H12 H 0 1 N N N 1.171 15.227 16.092 -0.642 1.679 0.196 H12 GKN 36 GKN H13 H13 H 0 1 N N N 2.591 16.676 15.150 -2.448 1.897 -0.086 H13 GKN 37 GKN H14 H14 H 0 1 N N N 4.808 16.895 14.130 -4.891 2.003 -0.354 H14 GKN 38 GKN H15 H15 H 0 1 N N N 6.990 15.693 13.606 -7.037 0.008 1.814 H15 GKN 39 GKN H16 H16 H 0 1 N N N 7.741 16.528 12.204 -8.419 -0.534 0.831 H16 GKN 40 GKN H17 H17 H 0 1 N N N 6.430 17.333 13.130 -7.037 -1.623 1.100 H17 GKN 41 GKN H18 H18 H 0 1 N N N 6.502 13.718 12.092 -6.595 1.813 -1.411 H18 GKN 42 GKN H19 H19 H 0 1 N N N 5.616 13.983 10.552 -8.160 1.472 -0.636 H19 GKN 43 GKN H20 H20 H 0 1 N N N 7.282 14.625 10.751 -6.779 2.014 0.348 H20 GKN 44 GKN H21 H21 H 0 1 N N N 5.113 17.653 11.031 -6.778 -1.905 -1.368 H21 GKN 45 GKN H22 H22 H 0 1 N N N 6.478 16.901 10.138 -8.160 -0.816 -1.638 H22 GKN 46 GKN H23 H23 H 0 1 N N N 4.812 16.259 9.939 -6.594 -0.476 -2.413 H23 GKN 47 # 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 GKN C15 C14 SING N N 1 GKN C16 C14 SING N N 2 GKN C14 C13 SING N N 3 GKN C14 C17 SING N N 4 GKN C12 C13 DOUB Y N 5 GKN C12 C11 SING Y N 6 GKN C13 C18 SING Y N 7 GKN C11 C10 DOUB Y N 8 GKN O C DOUB N N 9 GKN C18 C19 DOUB Y N 10 GKN C10 C SING N N 11 GKN C10 C19 SING Y N 12 GKN C N SING N N 13 GKN N C1 SING N N 14 GKN C2 C1 DOUB Y N 15 GKN C2 C3 SING Y N 16 GKN C1 C9 SING Y N 17 GKN C3 C4 DOUB Y N 18 GKN C9 C8 DOUB Y N 19 GKN C4 C8 SING Y N 20 GKN C4 C5 SING N N 21 GKN C5 C6 SING N N 22 GKN C6 C7 SING N N 23 GKN C7 O2 DOUB N N 24 GKN C7 O1 SING N N 25 GKN C5 H1 SING N N 26 GKN C5 H2 SING N N 27 GKN C6 H3 SING N N 28 GKN C6 H4 SING N N 29 GKN C2 H5 SING N N 30 GKN C12 H6 SING N N 31 GKN C11 H7 SING N N 32 GKN O1 H8 SING N N 33 GKN C8 H9 SING N N 34 GKN C3 H10 SING N N 35 GKN C9 H11 SING N N 36 GKN N H12 SING N N 37 GKN C19 H13 SING N N 38 GKN C18 H14 SING N N 39 GKN C17 H15 SING N N 40 GKN C17 H16 SING N N 41 GKN C17 H17 SING N N 42 GKN C16 H18 SING N N 43 GKN C16 H19 SING N N 44 GKN C16 H20 SING N N 45 GKN C15 H21 SING N N 46 GKN C15 H22 SING N N 47 GKN C15 H23 SING N N 48 # 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 GKN InChI InChI 1.03 "InChI=1S/C20H23NO3/c1-20(2,3)16-9-7-15(8-10-16)19(24)21-17-11-4-14(5-12-17)6-13-18(22)23/h4-5,7-12H,6,13H2,1-3H3,(H,21,24)(H,22,23)" GKN InChIKey InChI 1.03 IMRDLYFNSFXCTK-UHFFFAOYSA-N GKN SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(CCC(O)=O)cc2" GKN SMILES CACTVS 3.385 "CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(CCC(O)=O)cc2" GKN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)CCC(=O)O" GKN SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)CCC(=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 GKN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[4-[(4-~{tert}-butylphenyl)carbonylamino]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 GKN "Create component" 2018-09-23 EBI GKN "Initial release" 2018-11-28 RCSB #