data_L92 # _chem_comp.id L92 _chem_comp.name "(2S)-3-{4-[3-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)PROPYL]PHENYL}-2-(1H-PYRROL-1-YL)PROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H26 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-12 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 414.496 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L92 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 L92 O2 O2 O 0 1 N N N 18.363 63.137 20.251 6.810 1.732 -0.547 O2 L92 1 L92 C1 C1 C 0 1 N N N 19.127 62.523 19.473 5.796 1.063 0.025 C1 L92 2 L92 O1 O1 O 0 1 N N N 20.059 61.795 19.876 5.044 1.634 0.779 O1 L92 3 L92 C2 C2 C 0 1 N N S 18.918 62.701 17.994 5.597 -0.401 -0.272 C2 L92 4 L92 N1 N1 N 0 1 Y N N 19.966 63.631 17.486 6.789 -1.149 0.135 N1 L92 5 L92 C13 C13 C 0 1 Y N N 20.953 63.384 16.610 7.576 -1.899 -0.688 C13 L92 6 L92 C12 C12 C 0 1 Y N N 21.680 64.535 16.423 8.572 -2.431 0.049 C12 L92 7 L92 C11 C11 C 0 1 Y N N 21.106 65.504 17.211 8.394 -1.992 1.377 C11 L92 8 L92 C10 C10 C 0 1 Y N N 20.042 64.915 17.859 7.299 -1.205 1.398 C10 L92 9 L92 C3 C3 C 0 1 N N N 18.867 61.365 17.223 4.382 -0.918 0.501 C3 L92 10 L92 C4 C4 C 0 1 Y N N 18.223 61.638 15.877 3.137 -0.235 -0.004 C4 L92 11 L92 C9 C9 C 0 1 Y N N 18.936 61.646 14.672 2.420 -0.790 -1.047 C9 L92 12 L92 C8 C8 C 0 1 Y N N 18.285 61.927 13.460 1.278 -0.164 -1.510 C8 L92 13 L92 C7 C7 C 0 1 Y N N 16.917 62.193 13.449 0.854 1.017 -0.931 C7 L92 14 L92 C6 C6 C 0 1 Y N N 16.223 62.192 14.659 1.571 1.572 0.112 C6 L92 15 L92 C5 C5 C 0 1 Y N N 16.864 61.911 15.856 2.710 0.943 0.579 C5 L92 16 L92 C14 C14 C 0 1 N N N 16.117 62.529 12.199 -0.391 1.700 -1.436 C14 L92 17 L92 C15 C15 C 0 1 N N N 16.336 61.651 10.978 -1.606 1.183 -0.664 C15 L92 18 L92 C16 C16 C 0 1 N N N 17.558 62.052 10.208 -2.870 1.877 -1.177 C16 L92 19 L92 C17 C17 C 0 1 Y N N 17.770 63.398 9.615 -4.067 1.367 -0.416 C17 L92 20 L92 C19 C19 C 0 1 Y N N 18.882 63.772 8.925 -4.563 1.888 0.721 C19 L92 21 L92 C26 C26 C 0 1 N N N 20.082 62.977 8.596 -4.026 3.084 1.465 C26 L92 22 L92 O3 O3 O 0 1 Y N N 18.759 65.060 8.528 -5.629 1.142 1.071 O3 L92 23 L92 C18 C18 C 0 1 Y N N 17.534 65.476 8.999 -5.773 0.176 0.146 C18 L92 24 L92 N2 N2 N 0 1 Y N N 16.915 64.447 9.674 -4.831 0.318 -0.755 N2 L92 25 L92 C20 C20 C 0 1 Y N N 17.066 66.767 8.776 -6.821 -0.866 0.143 C20 L92 26 L92 C25 C25 C 0 1 Y N N 15.829 67.181 9.257 -6.858 -1.820 -0.875 C25 L92 27 L92 C24 C24 C 0 1 Y N N 15.385 68.482 9.018 -7.839 -2.790 -0.872 C24 L92 28 L92 C23 C23 C 0 1 Y N N 16.180 69.371 8.300 -8.784 -2.819 0.138 C23 L92 29 L92 C22 C22 C 0 1 Y N N 17.417 68.959 7.816 -8.754 -1.877 1.150 C22 L92 30 L92 C21 C21 C 0 1 Y N N 17.858 67.663 8.056 -7.775 -0.904 1.162 C21 L92 31 L92 HO2 HO2 H 0 1 N N N 18.612 62.955 21.149 6.897 2.669 -0.325 HO2 L92 32 L92 H2 H2 H 0 1 N N N 17.926 63.142 17.819 5.431 -0.535 -1.341 H2 L92 33 L92 H13 H13 H 0 1 N N N 21.144 62.435 16.131 7.426 -2.044 -1.748 H13 L92 34 L92 H12 H12 H 0 1 N N N 22.539 64.655 15.779 9.361 -3.074 -0.311 H12 L92 35 L92 H11 H11 H 0 1 N N N 21.427 66.531 17.304 9.021 -2.238 2.220 H11 L92 36 L92 H10 H10 H 0 1 N N N 19.378 65.408 18.554 6.895 -0.707 2.267 H10 L92 37 L92 H31 1H3 H 0 1 N N N 19.884 60.970 17.083 4.290 -1.994 0.357 H31 L92 38 L92 H32 2H3 H 0 1 N N N 18.287 60.618 17.784 4.509 -0.703 1.563 H32 L92 39 L92 H9 H9 H 0 1 N N N 19.995 61.434 14.675 2.751 -1.713 -1.499 H9 L92 40 L92 H8 H8 H 0 1 N N N 18.844 61.937 12.536 0.717 -0.597 -2.325 H8 L92 41 L92 H6 H6 H 0 1 N N N 15.166 62.414 14.664 1.240 2.495 0.565 H6 L92 42 L92 H5 H5 H 0 1 N N N 16.301 61.905 16.778 3.269 1.375 1.397 H5 L92 43 L92 H141 1H14 H 0 0 N N N 15.053 62.447 12.467 -0.299 2.776 -1.291 H141 L92 44 L92 H142 2H14 H 0 0 N N N 16.458 63.531 11.899 -0.517 1.486 -2.498 H142 L92 45 L92 H151 1H15 H 0 0 N N N 16.457 60.610 11.311 -1.698 0.107 -0.809 H151 L92 46 L92 H152 2H15 H 0 0 N N N 15.464 61.764 10.317 -1.480 1.397 0.397 H152 L92 47 L92 H161 1H16 H 0 0 N N N 18.391 61.922 10.915 -2.778 2.953 -1.032 H161 L92 48 L92 H162 2H16 H 0 0 N N N 17.457 61.432 9.305 -2.996 1.663 -2.239 H162 L92 49 L92 H261 1H26 H 0 0 N N N 20.106 62.779 7.514 -4.509 3.989 1.095 H261 L92 50 L92 H262 2H26 H 0 0 N N N 20.983 63.537 8.887 -4.232 2.972 2.529 H262 L92 51 L92 H263 3H26 H 0 0 N N N 20.050 62.023 9.142 -2.950 3.156 1.308 H263 L92 52 L92 H25 H25 H 0 1 N N N 15.211 66.495 9.816 -6.121 -1.798 -1.664 H25 L92 53 L92 H24 H24 H 0 1 N N N 14.423 68.800 9.391 -7.869 -3.529 -1.660 H24 L92 54 L92 H23 H23 H 0 1 N N N 15.837 70.379 8.119 -9.550 -3.580 0.135 H23 L92 55 L92 H22 H22 H 0 1 N N N 18.034 69.645 7.255 -9.495 -1.905 1.935 H22 L92 56 L92 H21 H21 H 0 1 N N N 18.821 67.347 7.683 -7.749 -0.172 1.955 H21 L92 57 # 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 L92 O2 C1 SING N N 1 L92 O2 HO2 SING N N 2 L92 C1 C2 SING N N 3 L92 C1 O1 DOUB N N 4 L92 C2 C3 SING N N 5 L92 C2 N1 SING N N 6 L92 C2 H2 SING N N 7 L92 N1 C13 SING Y N 8 L92 N1 C10 SING Y N 9 L92 C13 C12 DOUB Y N 10 L92 C13 H13 SING N N 11 L92 C12 C11 SING Y N 12 L92 C12 H12 SING N N 13 L92 C11 C10 DOUB Y N 14 L92 C11 H11 SING N N 15 L92 C10 H10 SING N N 16 L92 C3 C4 SING N N 17 L92 C3 H31 SING N N 18 L92 C3 H32 SING N N 19 L92 C4 C9 DOUB Y N 20 L92 C4 C5 SING Y N 21 L92 C9 C8 SING Y N 22 L92 C9 H9 SING N N 23 L92 C8 C7 DOUB Y N 24 L92 C8 H8 SING N N 25 L92 C7 C14 SING N N 26 L92 C7 C6 SING Y N 27 L92 C6 C5 DOUB Y N 28 L92 C6 H6 SING N N 29 L92 C5 H5 SING N N 30 L92 C14 C15 SING N N 31 L92 C14 H141 SING N N 32 L92 C14 H142 SING N N 33 L92 C15 C16 SING N N 34 L92 C15 H151 SING N N 35 L92 C15 H152 SING N N 36 L92 C16 C17 SING N N 37 L92 C16 H161 SING N N 38 L92 C16 H162 SING N N 39 L92 C17 C19 DOUB Y N 40 L92 C17 N2 SING Y N 41 L92 C19 O3 SING Y N 42 L92 C19 C26 SING N N 43 L92 C26 H261 SING N N 44 L92 C26 H262 SING N N 45 L92 C26 H263 SING N N 46 L92 O3 C18 SING Y N 47 L92 C18 C20 SING Y N 48 L92 C18 N2 DOUB Y N 49 L92 C20 C21 SING Y N 50 L92 C20 C25 DOUB Y N 51 L92 C25 C24 SING Y N 52 L92 C25 H25 SING N N 53 L92 C24 C23 DOUB Y N 54 L92 C24 H24 SING N N 55 L92 C23 C22 SING Y N 56 L92 C23 H23 SING N N 57 L92 C22 C21 DOUB Y N 58 L92 C22 H22 SING N N 59 L92 C21 H21 SING N N 60 # 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 L92 SMILES ACDLabs 10.04 "O=C(O)C(n1cccc1)Cc2ccc(cc2)CCCc3nc(oc3C)c4ccccc4" L92 SMILES_CANONICAL CACTVS 3.341 "Cc1oc(nc1CCCc2ccc(C[C@H](n3cccc3)C(O)=O)cc2)c4ccccc4" L92 SMILES CACTVS 3.341 "Cc1oc(nc1CCCc2ccc(C[CH](n3cccc3)C(O)=O)cc2)c4ccccc4" L92 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(nc(o1)c2ccccc2)CCCc3ccc(cc3)C[C@@H](C(=O)O)n4cccc4" L92 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(nc(o1)c2ccccc2)CCCc3ccc(cc3)CC(C(=O)O)n4cccc4" L92 InChI InChI 1.03 "InChI=1S/C26H26N2O3/c1-19-23(27-25(31-19)22-9-3-2-4-10-22)11-7-8-20-12-14-21(15-13-20)18-24(26(29)30)28-16-5-6-17-28/h2-6,9-10,12-17,24H,7-8,11,18H2,1H3,(H,29,30)/t24-/m0/s1" L92 InChIKey InChI 1.03 QPJVYLQOALFBLJ-DEOSSOPVSA-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 L92 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-3-{4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl}-2-(1H-pyrrol-1-yl)propanoic acid" L92 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-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 L92 "Create component" 2007-06-12 RCSB L92 "Modify aromatic_flag" 2011-06-04 RCSB L92 "Modify descriptor" 2011-06-04 RCSB #