data_RO7 # _chem_comp.id RO7 _chem_comp.name "(2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-20 _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 437.508 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RO7 _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 3G8I _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 RO7 C25 C25 C 0 1 N N N 45.595 33.375 37.110 3.484 1.092 -3.191 C25 RO7 1 RO7 C7 C7 C 0 1 Y N N 46.753 32.412 37.125 4.154 0.774 -1.879 C7 RO7 2 RO7 O3 O3 O 0 1 Y N N 47.748 32.580 38.035 5.312 0.104 -1.714 O3 RO7 3 RO7 C2 C2 C 0 1 Y N N 48.630 31.553 37.748 5.559 0.034 -0.395 C2 RO7 4 RO7 C16 C16 C 0 1 Y N N 49.828 31.194 38.371 6.730 -0.617 0.230 C16 RO7 5 RO7 C26 C26 C 0 1 Y N N 50.575 30.086 37.947 7.699 -1.231 -0.566 C26 RO7 6 RO7 C29 C29 C 0 1 Y N N 51.776 29.740 38.581 8.789 -1.836 0.024 C29 RO7 7 RO7 C31 C31 C 0 1 Y N N 52.224 30.528 39.663 8.923 -1.836 1.401 C31 RO7 8 RO7 C30 C30 C 0 1 Y N N 51.486 31.632 40.092 7.966 -1.230 2.196 C30 RO7 9 RO7 C27 C27 C 0 1 Y N N 50.290 31.967 39.447 6.874 -0.615 1.618 C27 RO7 10 RO7 N1 N1 N 0 1 Y N N 48.238 30.757 36.707 4.587 0.641 0.245 N1 RO7 11 RO7 C4 C4 C 0 1 Y N N 47.072 31.253 36.268 3.710 1.111 -0.655 C4 RO7 12 RO7 C20 C20 C 0 1 N N N 46.182 30.788 35.162 2.449 1.878 -0.347 C20 RO7 13 RO7 C23 C23 C 0 1 N N N 46.481 31.527 33.879 1.287 0.898 -0.169 C23 RO7 14 RO7 O22 O22 O 0 1 N N N 45.622 32.647 33.806 0.092 1.625 0.122 O22 RO7 15 RO7 C13 C13 C 0 1 Y N N 45.842 33.611 32.874 -1.041 0.899 0.310 C13 RO7 16 RO7 C19 C19 C 0 1 Y N N 46.685 33.412 31.772 -1.000 -0.473 0.216 C19 RO7 17 RO7 C17 C17 C 0 1 Y N N 46.882 34.430 30.821 -2.151 -1.224 0.406 C17 RO7 18 RO7 C5 C5 C 0 1 Y N N 45.120 34.869 33.048 -2.259 1.557 0.607 C5 RO7 19 RO7 C15 C15 C 0 1 Y N N 44.205 35.184 34.121 -2.525 2.979 0.757 C15 RO7 20 RO7 C12 C12 C 0 1 Y N N 43.771 36.498 33.889 -3.777 3.283 1.038 C12 RO7 21 RO7 C6 C6 C 0 1 Y N N 45.302 35.931 32.082 -3.410 0.790 0.796 C6 RO7 22 RO7 S9 S9 S 0 1 Y N N 44.416 37.247 32.499 -4.773 1.845 1.150 S9 RO7 23 RO7 C8 C8 C 0 1 Y N N 46.225 35.679 30.934 -3.344 -0.604 0.690 C8 RO7 24 RO7 C11 C11 C 0 1 N N N 46.501 36.725 29.876 -4.588 -1.430 0.894 C11 RO7 25 RO7 C14 C14 C 0 1 N N S 47.779 37.468 30.281 -5.364 -1.517 -0.421 C14 RO7 26 RO7 O24 O24 O 0 1 N N N 47.497 38.359 31.381 -5.830 -0.216 -0.786 O24 RO7 27 RO7 C28 C28 C 0 1 N N N 48.688 39.008 31.867 -5.945 -0.015 -2.196 C28 RO7 28 RO7 C10 C10 C 0 1 N N N 48.305 38.199 29.084 -6.541 -2.442 -0.250 C10 RO7 29 RO7 O21 O21 O 0 1 N N N 49.028 37.589 28.294 -6.339 -3.746 -0.004 O21 RO7 30 RO7 O18 O18 O 0 1 N N N 47.977 39.371 28.898 -7.666 -2.010 -0.334 O18 RO7 31 RO7 H25 H25 H 0 1 N N N 45.299 33.610 38.143 4.082 0.693 -4.010 H25 RO7 32 RO7 H25A H25A H 0 0 N N N 45.894 34.300 36.595 2.493 0.639 -3.212 H25A RO7 33 RO7 H25B H25B H 0 0 N N N 44.746 32.919 36.581 3.392 2.172 -3.300 H25B RO7 34 RO7 H26 H26 H 0 1 N N N 50.220 29.490 37.119 7.595 -1.232 -1.640 H26 RO7 35 RO7 H29 H29 H 0 1 N N N 52.348 28.887 38.248 9.539 -2.312 -0.590 H29 RO7 36 RO7 H31 H31 H 0 1 N N N 53.147 30.274 40.164 9.778 -2.312 1.858 H31 RO7 37 RO7 H30 H30 H 0 1 N N N 51.838 32.228 40.921 8.076 -1.234 3.270 H30 RO7 38 RO7 H27 H27 H 0 1 N N N 49.721 32.823 39.778 6.131 -0.138 2.239 H27 RO7 39 RO7 H20 H20 H 0 1 N N N 46.344 29.712 35.001 2.586 2.450 0.570 H20 RO7 40 RO7 H20A H20A H 0 0 N N N 45.138 30.985 35.445 2.228 2.558 -1.170 H20A RO7 41 RO7 H23 H23 H 0 1 N N N 47.530 31.858 33.873 1.150 0.326 -1.087 H23 RO7 42 RO7 H23A H23A H 0 0 N N N 46.320 30.867 33.014 1.508 0.218 0.653 H23A RO7 43 RO7 H19 H19 H 0 1 N N N 47.190 32.465 31.651 -0.066 -0.968 -0.007 H19 RO7 44 RO7 H17 H17 H 0 1 N N N 47.547 34.255 29.988 -2.110 -2.301 0.331 H17 RO7 45 RO7 H15 H15 H 0 1 N N N 43.914 34.539 34.937 -1.756 3.729 0.647 H15 RO7 46 RO7 H12 H12 H 0 1 N N N 43.076 37.001 34.546 -4.141 4.289 1.181 H12 RO7 47 RO7 H11 H11 H 0 1 N N N 46.638 36.245 28.896 -4.309 -2.432 1.219 H11 RO7 48 RO7 H11A H11A H 0 0 N N N 45.657 37.425 29.797 -5.213 -0.963 1.655 H11A RO7 49 RO7 H14 H14 H 0 1 N N N 48.550 36.762 30.624 -4.710 -1.902 -1.204 H14 RO7 50 RO7 H28 H28 H 0 1 N N N 49.383 39.173 31.031 -6.304 0.996 -2.391 H28 RO7 51 RO7 H28A H28A H 0 0 N N N 48.420 39.975 32.318 -4.970 -0.150 -2.664 H28A RO7 52 RO7 H28B H28B H 0 0 N N N 49.170 38.371 32.623 -6.650 -0.737 -2.610 H28B RO7 53 RO7 HO21 HO21 H 0 0 N N N 49.261 38.160 27.572 -7.125 -4.300 0.098 HO21 RO7 54 # 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 RO7 C25 C7 SING N N 1 RO7 C7 O3 SING Y N 2 RO7 C7 C4 DOUB Y N 3 RO7 O3 C2 SING Y N 4 RO7 C2 C16 SING Y N 5 RO7 C2 N1 DOUB Y N 6 RO7 C16 C26 DOUB Y N 7 RO7 C16 C27 SING Y N 8 RO7 C26 C29 SING Y N 9 RO7 C29 C31 DOUB Y N 10 RO7 C31 C30 SING Y N 11 RO7 C30 C27 DOUB Y N 12 RO7 N1 C4 SING Y N 13 RO7 C4 C20 SING N N 14 RO7 C20 C23 SING N N 15 RO7 C23 O22 SING N N 16 RO7 O22 C13 SING N N 17 RO7 C13 C19 DOUB Y N 18 RO7 C13 C5 SING Y N 19 RO7 C19 C17 SING Y N 20 RO7 C17 C8 DOUB Y N 21 RO7 C5 C15 SING Y N 22 RO7 C5 C6 DOUB Y N 23 RO7 C15 C12 DOUB Y N 24 RO7 C12 S9 SING Y N 25 RO7 C6 S9 SING Y N 26 RO7 C6 C8 SING Y N 27 RO7 C8 C11 SING N N 28 RO7 C11 C14 SING N N 29 RO7 C14 O24 SING N N 30 RO7 C14 C10 SING N N 31 RO7 O24 C28 SING N N 32 RO7 C10 O21 SING N N 33 RO7 C10 O18 DOUB N N 34 RO7 C25 H25 SING N N 35 RO7 C25 H25A SING N N 36 RO7 C25 H25B SING N N 37 RO7 C26 H26 SING N N 38 RO7 C29 H29 SING N N 39 RO7 C31 H31 SING N N 40 RO7 C30 H30 SING N N 41 RO7 C27 H27 SING N N 42 RO7 C20 H20 SING N N 43 RO7 C20 H20A SING N N 44 RO7 C23 H23 SING N N 45 RO7 C23 H23A SING N N 46 RO7 C19 H19 SING N N 47 RO7 C17 H17 SING N N 48 RO7 C15 H15 SING N N 49 RO7 C12 H12 SING N N 50 RO7 C11 H11 SING N N 51 RO7 C11 H11A SING N N 52 RO7 C14 H14 SING N N 53 RO7 C28 H28 SING N N 54 RO7 C28 H28A SING N N 55 RO7 C28 H28B SING N N 56 RO7 O21 HO21 SING N N 57 # 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 RO7 SMILES ACDLabs 10.04 "O=C(O)C(OC)Cc4ccc(OCCc1nc(oc1C)c2ccccc2)c3c4scc3" RO7 SMILES_CANONICAL CACTVS 3.341 "CO[C@@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)c4ccsc14)C(O)=O" RO7 SMILES CACTVS 3.341 "CO[CH](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)c4ccsc14)C(O)=O" RO7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)C[C@@H](C(=O)O)OC" RO7 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)CC(C(=O)O)OC" RO7 InChI InChI 1.03 "InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1" RO7 InChIKey InChI 1.03 DAYKLWSKQJBGCS-NRFANRHFSA-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 RO7 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid" RO7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-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 RO7 "Create component" 2009-02-20 PDBJ RO7 "Modify aromatic_flag" 2011-06-04 RCSB RO7 "Modify descriptor" 2011-06-04 RCSB #