data_7UR # _chem_comp.id 7UR _chem_comp.name "4-[4-cyano-2-[[(2R)-2-(4-fluoranylnaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H21 F N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-27 _chem_comp.pdbx_modified_date 2018-11-30 _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 404.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7UR _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 5WV2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 7UR C10 C1 C 0 1 Y N N -46.011 -41.342 1.397 -1.504 -2.458 -0.029 C10 7UR 1 7UR C15 C2 C 0 1 Y N N -46.436 -43.776 2.622 -3.907 -2.053 1.307 C15 7UR 2 7UR C17 C3 C 0 1 N N N -44.478 -44.811 1.394 -3.537 0.421 1.347 C17 7UR 3 7UR C20 C4 C 0 1 N N N -42.782 -46.033 -0.951 -5.392 3.121 -0.637 C20 7UR 4 7UR C24 C5 C 0 1 N N N -40.426 -40.988 0.475 0.687 1.630 -1.716 C24 7UR 5 7UR C26 C6 C 0 1 Y N N -40.467 -42.155 -2.861 3.247 2.041 1.209 C26 7UR 6 7UR C28 C7 C 0 1 Y N N -40.141 -41.725 -5.204 5.562 2.149 1.825 C28 7UR 7 7UR F01 F1 F 0 1 N N N -42.689 -38.409 -4.906 6.469 -0.812 -0.978 F01 7UR 8 7UR C02 C8 C 0 1 Y N N -42.431 -39.164 -3.797 5.198 -0.378 -0.833 C02 7UR 9 7UR C03 C9 C 0 1 Y N N -43.013 -38.832 -2.579 4.202 -0.904 -1.601 C03 7UR 10 7UR C04 C10 C 0 1 Y N N -42.754 -39.601 -1.448 2.886 -0.469 -1.464 C04 7UR 11 7UR C05 C11 C 0 1 Y N N -41.914 -40.704 -1.538 2.554 0.486 -0.552 C05 7UR 12 7UR C06 C12 C 0 1 N N R -41.617 -41.557 -0.295 1.123 0.942 -0.421 C06 7UR 13 7UR C07 C13 C 0 1 N N N -42.825 -41.721 0.633 0.238 -0.250 -0.162 C07 7UR 14 7UR N08 N1 N 0 1 N N N -44.084 -42.269 0.159 -1.091 -0.082 -0.009 N08 7UR 15 7UR C09 C14 C 0 1 Y N N -45.184 -42.410 1.098 -1.902 -1.175 0.313 C09 7UR 16 7UR C11 C15 C 0 1 Y N N -47.054 -41.486 2.298 -2.317 -3.545 0.294 C11 7UR 17 7UR C12 C16 C 0 1 N N N -47.955 -40.291 2.600 -1.915 -4.873 -0.061 C12 7UR 18 7UR N13 N2 N 0 1 N N N -48.617 -39.397 2.816 -1.597 -5.926 -0.343 N13 7UR 19 7UR C14 C17 C 0 1 Y N N -47.270 -42.707 2.914 -3.523 -3.334 0.966 C14 7UR 20 7UR C16 C18 C 0 1 Y N N -45.396 -43.627 1.719 -3.107 -0.975 0.976 C16 7UR 21 7UR C18 C19 C 0 1 N N N -45.019 -45.626 0.214 -4.252 1.067 0.158 C18 7UR 22 7UR C19 C20 C 0 1 N N N -44.024 -46.666 -0.316 -4.688 2.484 0.535 C19 7UR 23 7UR O21 O1 O 0 1 N N N -41.734 -45.866 -0.273 -5.865 4.372 -0.535 O21 7UR 24 7UR O22 O2 O 0 1 N N N -42.811 -45.677 -2.157 -5.529 2.504 -1.666 O22 7UR 25 7UR O23 O3 O 0 1 N N N -42.728 -41.407 1.771 0.721 -1.360 -0.090 O23 7UR 26 7UR C25 C21 C 0 1 Y N N -41.321 -41.039 -2.772 3.553 1.053 0.257 C25 7UR 27 7UR C27 C22 C 0 1 Y N N -39.881 -42.492 -4.074 4.242 2.571 1.972 C27 7UR 28 7UR C29 C23 C 0 1 Y N N -40.984 -40.623 -5.118 5.893 1.186 0.921 C29 7UR 29 7UR C30 C24 C 0 1 Y N N -41.577 -40.281 -3.888 4.894 0.620 0.112 C30 7UR 30 7UR H1 H1 H 0 1 N N N -45.842 -40.386 0.923 -0.570 -2.615 -0.549 H1 7UR 31 7UR H2 H2 H 0 1 N N N -46.598 -44.730 3.101 -4.840 -1.892 1.827 H2 7UR 32 7UR H3 H3 H 0 1 N N N -44.407 -45.463 2.277 -4.216 0.377 2.199 H3 7UR 33 7UR H4 H4 H 0 1 N N N -43.478 -44.430 1.138 -2.661 1.013 1.610 H4 7UR 34 7UR H5 H5 H 0 1 N N N -40.229 -41.611 1.360 -0.348 1.960 -1.621 H5 7UR 35 7UR H6 H6 H 0 1 N N N -39.538 -40.983 -0.175 1.327 2.492 -1.903 H6 7UR 36 7UR H7 H7 H 0 1 N N N -40.653 -39.960 0.794 0.769 0.928 -2.546 H7 7UR 37 7UR H8 H8 H 0 1 N N N -40.267 -42.751 -1.983 2.230 2.381 1.330 H8 7UR 38 7UR H9 H9 H 0 1 N N N -39.688 -41.985 -6.149 6.331 2.583 2.446 H9 7UR 39 7UR H10 H10 H 0 1 N N N -43.667 -37.976 -2.510 4.437 -1.670 -2.326 H10 7UR 40 7UR H11 H11 H 0 1 N N N -43.205 -39.341 -0.502 2.115 -0.903 -2.084 H11 7UR 41 7UR H12 H12 H 0 1 N N N -41.334 -42.560 -0.646 1.041 1.643 0.409 H12 7UR 42 7UR H13 H13 H 0 1 N N N -44.192 -42.544 -0.796 -1.484 0.798 -0.122 H13 7UR 43 7UR H14 H14 H 0 1 N N N -48.082 -42.826 3.616 -4.150 -4.174 1.227 H14 7UR 44 7UR H15 H15 H 0 1 N N N -45.267 -44.933 -0.603 -3.573 1.110 -0.694 H15 7UR 45 7UR H16 H16 H 0 1 N N N -45.930 -46.150 0.540 -5.128 0.474 -0.105 H16 7UR 46 7UR H17 H17 H 0 1 N N N -44.530 -47.282 -1.074 -3.812 3.076 0.798 H17 7UR 47 7UR H18 H18 H 0 1 N N N -43.704 -47.304 0.521 -5.367 2.441 1.386 H18 7UR 48 7UR H19 H19 H 0 1 N N N -41.066 -45.464 -0.816 -6.309 4.738 -1.313 H19 7UR 49 7UR H20 H20 H 0 1 N N N -39.225 -43.348 -4.139 4.004 3.331 2.702 H20 7UR 50 7UR H21 H21 H 0 1 N N N -41.184 -40.028 -5.997 6.920 0.869 0.818 H21 7UR 51 # 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 7UR C28 C29 SING Y N 1 7UR C28 C27 DOUB Y N 2 7UR C29 C30 DOUB Y N 3 7UR F01 C02 SING N N 4 7UR C27 C26 SING Y N 5 7UR C30 C02 SING Y N 6 7UR C30 C25 SING Y N 7 7UR C02 C03 DOUB Y N 8 7UR C26 C25 DOUB Y N 9 7UR C25 C05 SING Y N 10 7UR C03 C04 SING Y N 11 7UR O22 C20 DOUB N N 12 7UR C05 C04 DOUB Y N 13 7UR C05 C06 SING N N 14 7UR C20 C19 SING N N 15 7UR C20 O21 SING N N 16 7UR C19 C18 SING N N 17 7UR C06 C24 SING N N 18 7UR C06 C07 SING N N 19 7UR N08 C07 SING N N 20 7UR N08 C09 SING N N 21 7UR C18 C17 SING N N 22 7UR C07 O23 DOUB N N 23 7UR C09 C10 DOUB Y N 24 7UR C09 C16 SING Y N 25 7UR C17 C16 SING N N 26 7UR C10 C11 SING Y N 27 7UR C16 C15 DOUB Y N 28 7UR C11 C12 SING N N 29 7UR C11 C14 DOUB Y N 30 7UR C12 N13 TRIP N N 31 7UR C15 C14 SING Y N 32 7UR C10 H1 SING N N 33 7UR C15 H2 SING N N 34 7UR C17 H3 SING N N 35 7UR C17 H4 SING N N 36 7UR C24 H5 SING N N 37 7UR C24 H6 SING N N 38 7UR C24 H7 SING N N 39 7UR C26 H8 SING N N 40 7UR C28 H9 SING N N 41 7UR C03 H10 SING N N 42 7UR C04 H11 SING N N 43 7UR C06 H12 SING N N 44 7UR N08 H13 SING N N 45 7UR C14 H14 SING N N 46 7UR C18 H15 SING N N 47 7UR C18 H16 SING N N 48 7UR C19 H17 SING N N 49 7UR C19 H18 SING N N 50 7UR O21 H19 SING N N 51 7UR C27 H20 SING N N 52 7UR C29 H21 SING N N 53 # 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 7UR InChI InChI 1.03 "InChI=1S/C24H21FN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1" 7UR InChIKey InChI 1.03 MTDIMKNAJUQTIO-OAHLLOKOSA-N 7UR SMILES_CANONICAL CACTVS 3.385 "C[C@@H](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(F)c3ccccc23" 7UR SMILES CACTVS 3.385 "C[CH](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(F)c3ccccc23" 7UR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](c1ccc(c2c1cccc2)F)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N" 7UR SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccc(c2c1cccc2)F)C(=O)Nc3cc(ccc3CCCC(=O)O)C#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 7UR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[4-cyano-2-[[(2~{R})-2-(4-fluoranylnaphthalen-1-yl)propanoyl]amino]phenyl]butanoic 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 7UR "Create component" 2016-12-27 PDBJ 7UR "Initial release" 2018-12-05 RCSB #