data_UNT # _chem_comp.id UNT _chem_comp.name "(2S)-3-{4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl}-2-(2H-1,2,3-triazol-2-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H24 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-15 _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 416.472 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UNT _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 3IA6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 UNT O1 O1 O 0 1 N N N 38.716 37.954 32.311 7.389 0.831 0.258 O1 UNT 1 UNT C2 C2 C 0 1 N N N 38.824 38.881 33.158 6.504 0.884 1.079 C2 UNT 2 UNT O3 O3 O 0 1 N N N 39.107 40.096 32.963 6.754 1.370 2.305 O3 UNT 3 UNT C4 C4 C 0 1 N N S 38.601 38.427 34.598 5.119 0.408 0.725 C4 UNT 4 UNT N5 N5 N 0 1 Y N N 39.273 39.381 35.461 4.365 1.508 0.118 N5 UNT 5 UNT N6 N6 N 0 1 Y N N 40.548 39.168 35.819 3.271 1.992 0.590 N6 UNT 6 UNT C7 C7 C 0 1 Y N N 40.776 40.235 36.586 2.865 2.963 -0.198 C7 UNT 7 UNT C8 C8 C 0 1 Y N N 39.614 41.037 36.653 3.814 3.048 -1.220 C8 UNT 8 UNT N9 N9 N 0 1 Y N N 38.648 40.477 35.925 4.711 2.125 -0.956 N9 UNT 9 UNT C10 C10 C 0 1 N N N 37.088 38.466 34.791 5.216 -0.752 -0.267 C10 UNT 10 UNT C11 C11 C 0 1 Y N N 36.779 37.690 36.036 3.840 -1.314 -0.519 C11 UNT 11 UNT C12 C12 C 0 1 Y N N 36.831 36.312 36.005 3.304 -2.246 0.351 C12 UNT 12 UNT C13 C13 C 0 1 Y N N 36.560 35.573 37.135 2.043 -2.762 0.120 C13 UNT 13 UNT C14 C14 C 0 1 Y N N 36.235 36.197 38.317 1.317 -2.345 -0.980 C14 UNT 14 UNT C15 C15 C 0 1 Y N N 36.181 37.578 38.356 1.852 -1.413 -1.849 C15 UNT 15 UNT C16 C16 C 0 1 Y N N 36.451 38.320 37.223 3.112 -0.894 -1.616 C16 UNT 16 UNT C17 C17 C 0 1 N N N 35.954 35.326 39.500 -0.058 -2.908 -1.233 C17 UNT 17 UNT C18 C18 C 0 1 N N N 35.569 36.113 40.728 -1.103 -2.035 -0.534 C18 UNT 18 UNT C19 C19 C 0 1 N N N 35.668 35.228 41.951 -2.499 -2.607 -0.790 C19 UNT 19 UNT C20 C20 C 0 1 Y N N 36.861 35.556 42.753 -3.527 -1.747 -0.101 C20 UNT 20 UNT N21 N21 N 0 1 Y N N 37.837 34.621 42.968 -4.154 -0.686 -0.632 N21 UNT 21 UNT C22 C22 C 0 1 Y N N 38.715 35.259 43.709 -4.977 -0.193 0.264 C22 UNT 22 UNT O23 O23 O 0 1 Y N N 38.397 36.546 44.004 -4.887 -0.936 1.381 O23 UNT 23 UNT C24 C24 C 0 1 Y N N 37.199 36.729 43.392 -3.986 -1.911 1.153 C24 UNT 24 UNT C25 C25 C 0 1 N N N 36.575 38.059 43.534 -3.566 -2.984 2.125 C25 UNT 25 UNT C26 C26 C 0 1 Y N N 39.948 34.790 44.279 -5.854 0.981 0.076 C26 UNT 26 UNT C27 C27 C 0 1 Y N N 40.753 35.653 44.992 -6.688 1.406 1.111 C27 UNT 27 UNT C28 C28 C 0 1 Y N N 41.928 35.205 45.550 -7.504 2.503 0.929 C28 UNT 28 UNT C29 C29 C 0 1 Y N N 42.296 33.889 45.393 -7.498 3.181 -0.276 C29 UNT 29 UNT C30 C30 C 0 1 Y N N 41.493 33.022 44.683 -6.675 2.765 -1.307 C30 UNT 30 UNT C31 C31 C 0 1 Y N N 40.316 33.471 44.130 -5.850 1.673 -1.137 C31 UNT 31 UNT HO3 HO3 H 0 1 N N N 39.240 40.246 32.034 7.657 1.667 2.484 HO3 UNT 32 UNT H4 H4 H 0 1 N N N 38.992 37.424 34.825 4.608 0.073 1.628 H4 UNT 33 UNT H7 H7 H 0 1 N N N 41.710 40.454 37.082 1.980 3.570 -0.079 H7 UNT 34 UNT H8 H8 H 0 1 N N N 39.523 41.959 37.207 3.812 3.734 -2.053 H8 UNT 35 UNT H10 H10 H 0 1 N N N 36.745 39.506 34.896 5.639 -0.394 -1.205 H10 UNT 36 UNT H10A H10A H 0 0 N N N 36.582 38.013 33.925 5.856 -1.531 0.147 H10A UNT 37 UNT H12 H12 H 0 1 N N N 37.087 35.807 35.085 3.872 -2.572 1.210 H12 UNT 38 UNT H13 H13 H 0 1 N N N 36.603 34.495 37.093 1.624 -3.490 0.799 H13 UNT 39 UNT H15 H15 H 0 1 N N N 35.926 38.079 39.278 1.285 -1.088 -2.709 H15 UNT 40 UNT H16 H16 H 0 1 N N N 36.406 39.398 37.264 3.529 -0.163 -2.293 H16 UNT 41 UNT H17 H17 H 0 1 N N N 35.122 34.653 39.245 -0.255 -2.921 -2.305 H17 UNT 42 UNT H17A H17A H 0 0 N N N 36.862 34.749 39.729 -0.113 -3.924 -0.841 H17A UNT 43 UNT H18 H18 H 0 1 N N N 36.249 36.970 40.841 -0.907 -2.023 0.539 H18 UNT 44 UNT H18A H18A H 0 0 N N N 34.536 36.475 40.621 -1.048 -1.020 -0.925 H18A UNT 45 UNT H19 H19 H 0 1 N N N 34.771 35.375 42.571 -2.695 -2.619 -1.862 H19 UNT 46 UNT H19A H19A H 0 0 N N N 35.734 34.179 41.627 -2.553 -3.622 -0.398 H19A UNT 47 UNT H25 H25 H 0 1 N N N 37.223 38.706 44.144 -2.718 -2.632 2.711 H25 UNT 48 UNT H25A H25A H 0 0 N N N 36.440 38.509 42.539 -4.397 -3.217 2.790 H25A UNT 49 UNT H25B H25B H 0 0 N N N 35.596 37.954 44.025 -3.279 -3.881 1.574 H25B UNT 50 UNT H27 H27 H 0 1 N N N 40.460 36.685 45.113 -6.694 0.877 2.053 H27 UNT 51 UNT H28 H28 H 0 1 N N N 42.558 35.882 46.108 -8.150 2.833 1.730 H28 UNT 52 UNT H29 H29 H 0 1 N N N 43.218 33.533 45.828 -8.139 4.040 -0.414 H29 UNT 53 UNT H30 H30 H 0 1 N N N 41.788 31.990 44.561 -6.676 3.298 -2.246 H30 UNT 54 UNT H31 H31 H 0 1 N N N 39.682 32.791 43.580 -5.204 1.352 -1.940 H31 UNT 55 # 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 UNT O1 C2 DOUB N N 1 UNT O3 C2 SING N N 2 UNT C2 C4 SING N N 3 UNT O3 HO3 SING N N 4 UNT C4 C10 SING N N 5 UNT C4 N5 SING N N 6 UNT C4 H4 SING N N 7 UNT N5 N6 SING Y N 8 UNT N5 N9 SING Y N 9 UNT N6 C7 DOUB Y N 10 UNT C7 C8 SING Y N 11 UNT C7 H7 SING N N 12 UNT N9 C8 DOUB Y N 13 UNT C8 H8 SING N N 14 UNT C10 C11 SING N N 15 UNT C10 H10 SING N N 16 UNT C10 H10A SING N N 17 UNT C12 C11 DOUB Y N 18 UNT C11 C16 SING Y N 19 UNT C12 C13 SING Y N 20 UNT C12 H12 SING N N 21 UNT C13 C14 DOUB Y N 22 UNT C13 H13 SING N N 23 UNT C14 C15 SING Y N 24 UNT C14 C17 SING N N 25 UNT C16 C15 DOUB Y N 26 UNT C15 H15 SING N N 27 UNT C16 H16 SING N N 28 UNT C17 C18 SING N N 29 UNT C17 H17 SING N N 30 UNT C17 H17A SING N N 31 UNT C18 C19 SING N N 32 UNT C18 H18 SING N N 33 UNT C18 H18A SING N N 34 UNT C19 C20 SING N N 35 UNT C19 H19 SING N N 36 UNT C19 H19A SING N N 37 UNT C20 N21 SING Y N 38 UNT C20 C24 DOUB Y N 39 UNT N21 C22 DOUB Y N 40 UNT C22 O23 SING Y N 41 UNT C22 C26 SING Y N 42 UNT C24 O23 SING Y N 43 UNT C24 C25 SING N N 44 UNT C25 H25 SING N N 45 UNT C25 H25A SING N N 46 UNT C25 H25B SING N N 47 UNT C31 C26 DOUB Y N 48 UNT C26 C27 SING Y N 49 UNT C27 C28 DOUB Y N 50 UNT C27 H27 SING N N 51 UNT C29 C28 SING Y N 52 UNT C28 H28 SING N N 53 UNT C30 C29 DOUB Y N 54 UNT C29 H29 SING N N 55 UNT C31 C30 SING Y N 56 UNT C30 H30 SING N N 57 UNT C31 H31 SING N N 58 # 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 UNT SMILES ACDLabs 11.02 "O=C(O)C(n1nccn1)Cc2ccc(cc2)CCCc3nc(oc3C)c4ccccc4" UNT SMILES_CANONICAL CACTVS 3.352 "Cc1oc(nc1CCCc2ccc(C[C@H](n3nccn3)C(O)=O)cc2)c4ccccc4" UNT SMILES CACTVS 3.352 "Cc1oc(nc1CCCc2ccc(C[CH](n3nccn3)C(O)=O)cc2)c4ccccc4" UNT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c(nc(o1)c2ccccc2)CCCc3ccc(cc3)C[C@@H](C(=O)O)n4nccn4" UNT SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c(nc(o1)c2ccccc2)CCCc3ccc(cc3)CC(C(=O)O)n4nccn4" UNT InChI InChI 1.03 "InChI=1S/C24H24N4O3/c1-17-21(27-23(31-17)20-7-3-2-4-8-20)9-5-6-18-10-12-19(13-11-18)16-22(24(29)30)28-25-14-15-26-28/h2-4,7-8,10-15,22H,5-6,9,16H2,1H3,(H,29,30)/t22-/m0/s1" UNT InChIKey InChI 1.03 MBNINRCJDJMURD-QFIPXVFZSA-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 UNT "SYSTEMATIC NAME" ACDLabs 11.02 "(2S)-3-{4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl}-2-(2H-1,2,3-triazol-2-yl)propanoic acid" UNT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(1,2,3-triazol-2-yl)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 UNT "Create component" 2009-07-15 RCSB UNT "Modify aromatic_flag" 2011-06-04 RCSB UNT "Modify descriptor" 2011-06-04 RCSB #