data_0RA # _chem_comp.id 0RA _chem_comp.name "3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-27 _chem_comp.pdbx_modified_date 2012-07-27 _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 266.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0RA _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 4EM7 _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 0RA C1 C1 C 0 1 Y N N 12.183 27.023 8.315 -1.009 2.974 -0.163 C1 0RA 1 0RA C2 C2 C 0 1 Y N N 11.661 27.675 9.408 -2.173 2.286 0.129 C2 0RA 2 0RA C3 C3 C 0 1 Y N N 11.955 29.004 9.623 -2.130 0.932 0.410 C3 0RA 3 0RA C4 C4 C 0 1 Y N N 12.772 29.677 8.738 -0.925 0.260 0.401 C4 0RA 4 0RA C5 C5 C 0 1 Y N N 13.305 29.035 7.638 0.251 0.948 0.108 C5 0RA 5 0RA C6 C6 C 0 1 Y N N 12.998 27.705 7.440 0.202 2.310 -0.181 C6 0RA 6 0RA C7 C7 C 0 1 Y N N 14.152 29.724 6.690 1.550 0.231 0.097 C7 0RA 7 0RA C8 C8 C 0 1 Y N N 15.143 29.055 6.000 2.730 0.913 -0.195 C8 0RA 8 0RA C9 C9 C 0 1 Y N N 15.877 29.802 5.093 3.922 0.189 -0.191 C9 0RA 9 0RA C10 C10 C 0 1 Y N N 16.948 29.528 4.205 5.325 0.529 -0.439 C10 0RA 10 0RA C11 C11 C 0 1 Y N N 17.266 30.698 3.548 6.032 -0.601 -0.287 C11 0RA 11 0RA N1 N1 N 0 1 Y N N 16.425 31.668 4.007 5.196 -1.635 0.037 N1 0RA 12 0RA C12 C12 C 0 1 Y N N 15.581 31.141 4.943 3.898 -1.188 0.105 C12 0RA 13 0RA N2 N2 N 0 1 Y N N 14.644 31.829 5.589 2.747 -1.790 0.377 N2 0RA 14 0RA C13 C13 C 0 1 Y N N 13.962 31.065 6.445 1.607 -1.135 0.386 C13 0RA 15 0RA C14 C14 C 0 1 N N N 11.396 29.688 10.781 -3.403 0.189 0.727 C14 0RA 16 0RA C15 C15 C 0 1 N N N 10.087 29.543 11.014 -4.009 -0.358 -0.566 C15 0RA 17 0RA C16 C16 C 0 1 N N N 9.605 30.286 12.235 -5.282 -1.101 -0.249 C16 0RA 18 0RA O1 O1 O 0 1 N N N 9.943 31.499 12.315 -5.664 -1.184 0.894 O1 0RA 19 0RA O2 O2 O 0 1 N N N 8.904 29.596 13.025 -5.990 -1.671 -1.237 O2 0RA 20 0RA H1 H1 H 0 1 N N N 11.955 25.981 8.144 -1.048 4.030 -0.382 H1 0RA 21 0RA H2 H2 H 0 1 N N N 11.021 27.145 10.098 -3.118 2.808 0.138 H2 0RA 22 0RA H3 H3 H 0 1 N N N 12.998 30.719 8.908 -0.893 -0.796 0.621 H3 0RA 23 0RA H4 H4 H 0 1 N N N 13.405 27.189 6.583 1.110 2.848 -0.409 H4 0RA 24 0RA H5 H5 H 0 1 N N N 15.336 28.004 6.159 2.721 1.969 -0.419 H5 0RA 25 0RA H6 H6 H 0 1 N N N 17.430 28.571 4.067 5.715 1.503 -0.695 H6 0RA 26 0RA H7 H7 H 0 1 N N N 18.040 30.823 2.805 7.103 -0.683 -0.404 H7 0RA 27 0RA H8 H8 H 0 1 N N N 16.426 32.621 3.704 5.478 -2.550 0.197 H8 0RA 28 0RA H9 H9 H 0 1 N N N 13.177 31.551 7.005 0.694 -1.665 0.613 H9 0RA 29 0RA H10 H10 H 0 1 N N N 11.931 29.321 11.670 -3.182 -0.637 1.403 H10 0RA 30 0RA H11 H11 H 0 1 N N N 11.590 30.763 10.654 -4.111 0.868 1.202 H11 0RA 31 0RA H12 H12 H 0 1 N N N 9.535 29.916 10.139 -4.230 0.468 -1.243 H12 0RA 32 0RA H13 H13 H 0 1 N N N 9.875 28.473 11.152 -3.301 -1.037 -1.041 H13 0RA 33 0RA H14 H14 H 0 1 N N N 8.629 30.134 13.758 -6.800 -2.136 -0.984 H14 0RA 34 # 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 0RA C11 N1 SING Y N 1 0RA C11 C10 DOUB Y N 2 0RA N1 C12 SING Y N 3 0RA C10 C9 SING Y N 4 0RA C12 C9 DOUB Y N 5 0RA C12 N2 SING Y N 6 0RA C9 C8 SING Y N 7 0RA N2 C13 DOUB Y N 8 0RA C8 C7 DOUB Y N 9 0RA C13 C7 SING Y N 10 0RA C7 C5 SING N N 11 0RA C6 C5 DOUB Y N 12 0RA C6 C1 SING Y N 13 0RA C5 C4 SING Y N 14 0RA C1 C2 DOUB Y N 15 0RA C4 C3 DOUB Y N 16 0RA C2 C3 SING Y N 17 0RA C3 C14 SING N N 18 0RA C14 C15 SING N N 19 0RA C15 C16 SING N N 20 0RA C16 O1 DOUB N N 21 0RA C16 O2 SING N N 22 0RA C1 H1 SING N N 23 0RA C2 H2 SING N N 24 0RA C4 H3 SING N N 25 0RA C6 H4 SING N N 26 0RA C8 H5 SING N N 27 0RA C10 H6 SING N N 28 0RA C11 H7 SING N N 29 0RA N1 H8 SING N N 30 0RA C13 H9 SING N N 31 0RA C14 H10 SING N N 32 0RA C14 H11 SING N N 33 0RA C15 H12 SING N N 34 0RA C15 H13 SING N N 35 0RA O2 H14 SING N N 36 # 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 0RA SMILES ACDLabs 12.01 "O=C(O)CCc3cccc(c1cc2c(nc1)ncc2)c3" 0RA InChI InChI 1.03 "InChI=1S/C16H14N2O2/c19-15(20)5-4-11-2-1-3-12(8-11)14-9-13-6-7-17-16(13)18-10-14/h1-3,6-10H,4-5H2,(H,17,18)(H,19,20)" 0RA InChIKey InChI 1.03 HMZZTTNTVUPEKW-UHFFFAOYSA-N 0RA SMILES_CANONICAL CACTVS 3.370 "OC(=O)CCc1cccc(c1)c2cnc3[nH]ccc3c2" 0RA SMILES CACTVS 3.370 "OC(=O)CCc1cccc(c1)c2cnc3[nH]ccc3c2" 0RA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)c2cc3cc[nH]c3nc2)CCC(=O)O" 0RA SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)c2cc3cc[nH]c3nc2)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 0RA "SYSTEMATIC NAME" ACDLabs 12.01 "3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanoic acid" 0RA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)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 0RA "Create component" 2012-04-27 RCSB #