data_31X # _chem_comp.id 31X _chem_comp.name "4-(naphthalen-1-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H18 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-22 _chem_comp.pdbx_modified_date 2014-09-05 _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 446.457 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 31X _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 4PMS _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 31X C2 C1 C 0 1 Y N N 35.841 -33.344 -9.330 4.434 -0.018 0.048 C2 31X 1 31X C3 C2 C 0 1 Y N N 37.047 -32.714 -8.772 5.359 1.069 -0.334 C3 31X 2 31X C5 C3 C 0 1 Y N N 38.727 -32.569 -7.041 7.207 1.863 -1.647 C5 31X 3 31X C7 C4 C 0 1 Y N N 38.877 -31.149 -8.965 6.119 3.335 -0.095 C7 31X 4 31X C9 C5 C 0 1 Y N N 30.763 -34.468 -9.323 -0.161 -2.233 0.238 C9 31X 5 31X C10 C6 C 0 1 N N N 30.520 -34.206 -10.777 0.306 -3.587 -0.084 C10 31X 6 31X C11 C7 C 0 1 Y N N 29.936 -34.185 -8.281 -1.294 -1.651 -0.243 C11 31X 7 31X C12 C8 C 0 1 Y N N 30.624 -34.439 -7.039 -1.381 -0.358 0.312 C12 31X 8 31X C13 C9 C 0 1 Y N N 30.368 -34.344 -5.635 -2.304 0.702 0.197 C13 31X 9 31X C15 C10 C 0 1 Y N N 28.348 -32.753 -5.465 -4.782 0.874 -0.173 C15 31X 10 31X C18 C11 C 0 1 Y N N 26.912 -30.432 -6.180 -7.325 1.485 0.749 C18 31X 11 31X C20 C12 C 0 1 Y N N 28.881 -31.785 -6.368 -4.965 1.327 1.141 C20 31X 12 31X C21 C13 C 0 1 Y N N 26.501 -33.427 -3.989 -5.725 0.266 -2.337 C21 31X 13 31X C22 C14 C 0 1 Y N N 27.203 -34.535 -3.619 -4.476 -0.034 -2.790 C22 31X 14 31X O2 O1 O 0 1 N N N 29.333 -33.980 -11.121 1.446 -4.056 0.462 O2 31X 15 31X O1 O2 O 0 1 N N N 31.511 -34.173 -11.542 -0.336 -4.286 -0.845 O1 31X 16 31X C26 C15 C 0 1 Y N N 31.901 -34.904 -7.422 -0.254 -0.189 1.144 C26 31X 17 31X N N1 N 0 1 Y N N 31.967 -34.949 -8.817 0.478 -1.345 1.085 N 31X 18 31X C C16 C 0 1 N N N 33.071 -35.523 -9.577 1.730 -1.599 1.801 C 31X 19 31X C1 C17 C 0 1 Y N N 34.196 -34.546 -9.771 2.894 -1.166 0.948 C1 31X 20 31X N2 N2 N 0 1 Y N N 35.076 -34.229 -8.775 3.458 0.052 0.936 N2 31X 21 31X C8 C18 C 0 1 Y N N 37.713 -31.705 -9.472 5.252 2.325 0.267 C8 31X 22 31X C6 C19 C 0 1 Y N N 39.389 -31.582 -7.752 7.092 3.107 -1.052 C6 31X 23 31X C4 C20 C 0 1 Y N N 37.562 -33.130 -7.541 6.347 0.844 -1.294 C4 31X 24 31X O O3 O 0 1 Y N N 35.505 -33.081 -10.603 4.418 -1.267 -0.442 O 31X 25 31X N1 N3 N 0 1 Y N N 34.387 -33.914 -10.888 3.529 -1.902 0.084 N1 31X 26 31X C25 C21 C 0 1 Y N N 32.863 -35.232 -6.474 -0.105 1.023 1.818 C25 31X 27 31X C24 C22 C 0 1 Y N N 32.503 -35.100 -5.142 -1.056 2.006 1.649 C24 31X 28 31X N3 N4 N 0 1 Y N N 31.298 -34.673 -4.718 -2.104 1.829 0.864 N3 31X 29 31X C14 C23 C 0 1 Y N N 29.052 -33.950 -5.065 -3.494 0.555 -0.668 C14 31X 30 31X C23 C24 C 0 1 Y N N 28.458 -34.794 -4.150 -3.361 0.105 -1.972 C23 31X 31 31X C16 C25 C 0 1 Y N N 27.047 -32.502 -4.918 -5.906 0.726 -1.021 C16 31X 32 31X C17 C26 C 0 1 Y N N 26.354 -31.320 -5.300 -7.185 1.042 -0.530 C17 31X 33 31X C19 C27 C 0 1 Y N N 28.172 -30.666 -6.714 -6.218 1.624 1.584 C19 31X 34 31X H1 H1 H 0 1 N N N 39.120 -32.903 -6.092 7.972 1.690 -2.389 H1 31X 35 31X H2 H2 H 0 1 N N N 39.388 -30.374 -9.518 6.034 4.308 0.365 H2 31X 36 31X H3 H3 H 0 1 N N N 28.921 -33.826 -8.370 -1.999 -2.100 -0.927 H3 31X 37 31X H4 H4 H 0 1 N N N 26.368 -29.542 -6.461 -8.308 1.727 1.124 H4 31X 38 31X H5 H5 H 0 1 N N N 29.864 -31.938 -6.787 -4.116 1.440 1.799 H5 31X 39 31X H6 H6 H 0 1 N N N 25.521 -33.251 -3.572 -6.578 0.150 -2.990 H6 31X 40 31X H7 H7 H 0 1 N N N 26.776 -35.221 -2.902 -4.349 -0.388 -3.803 H7 31X 41 31X H8 H8 H 0 1 N N N 29.304 -33.781 -12.049 1.712 -4.954 0.220 H8 31X 42 31X H9 H9 H 0 1 N N N 32.698 -35.834 -10.564 1.735 -1.037 2.735 H9 31X 43 31X H10 H10 H 0 1 N N N 33.454 -36.401 -9.037 1.815 -2.664 2.018 H10 31X 44 31X H11 H11 H 0 1 N N N 37.318 -31.356 -10.415 4.492 2.504 1.013 H11 31X 45 31X H12 H12 H 0 1 N N N 40.300 -31.152 -7.363 7.765 3.903 -1.335 H12 31X 46 31X H13 H13 H 0 1 N N N 37.049 -33.894 -6.975 6.438 -0.126 -1.760 H13 31X 47 31X H14 H14 H 0 1 N N N 33.846 -35.574 -6.762 0.744 1.189 2.464 H14 31X 48 31X H15 H15 H 0 1 N N N 33.238 -35.357 -4.394 -0.941 2.944 2.171 H15 31X 49 31X H16 H16 H 0 1 N N N 28.986 -35.683 -3.838 -2.382 -0.140 -2.356 H16 31X 50 31X H17 H17 H 0 1 N N N 25.375 -31.120 -4.890 -8.052 0.938 -1.167 H17 31X 51 31X H18 H18 H 0 1 N N N 28.597 -29.958 -7.410 -6.356 1.974 2.597 H18 31X 52 # 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 31X O1 C10 DOUB N N 1 31X O2 C10 SING N N 2 31X N1 O SING Y N 3 31X N1 C1 DOUB Y N 4 31X C10 C9 SING N N 5 31X O C2 SING Y N 6 31X C1 C SING N N 7 31X C1 N2 SING Y N 8 31X C N SING N N 9 31X C8 C7 DOUB Y N 10 31X C8 C3 SING Y N 11 31X C2 N2 DOUB Y N 12 31X C2 C3 SING N N 13 31X C9 N SING Y N 14 31X C9 C11 DOUB Y N 15 31X C7 C6 SING Y N 16 31X N C26 SING Y N 17 31X C3 C4 DOUB Y N 18 31X C11 C12 SING Y N 19 31X C6 C5 DOUB Y N 20 31X C4 C5 SING Y N 21 31X C26 C12 DOUB Y N 22 31X C26 C25 SING Y N 23 31X C12 C13 SING Y N 24 31X C19 C20 DOUB Y N 25 31X C19 C18 SING Y N 26 31X C25 C24 DOUB Y N 27 31X C20 C15 SING Y N 28 31X C18 C17 DOUB Y N 29 31X C13 C14 SING N N 30 31X C13 N3 DOUB Y N 31 31X C15 C14 DOUB Y N 32 31X C15 C16 SING Y N 33 31X C17 C16 SING Y N 34 31X C24 N3 SING Y N 35 31X C14 C23 SING Y N 36 31X C16 C21 DOUB Y N 37 31X C23 C22 DOUB Y N 38 31X C21 C22 SING Y N 39 31X C5 H1 SING N N 40 31X C7 H2 SING N N 41 31X C11 H3 SING N N 42 31X C18 H4 SING N N 43 31X C20 H5 SING N N 44 31X C21 H6 SING N N 45 31X C22 H7 SING N N 46 31X O2 H8 SING N N 47 31X C H9 SING N N 48 31X C H10 SING N N 49 31X C8 H11 SING N N 50 31X C6 H12 SING N N 51 31X C4 H13 SING N N 52 31X C25 H14 SING N N 53 31X C24 H15 SING N N 54 31X C23 H16 SING N N 55 31X C17 H17 SING N N 56 31X C19 H18 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 31X SMILES ACDLabs 12.01 "O=C(O)c1cc6c(n1Cc2nc(on2)c3ccccc3)ccnc6c5c4ccccc4ccc5" 31X InChI InChI 1.03 "InChI=1S/C27H18N4O3/c32-27(33)23-15-21-22(31(23)16-24-29-26(34-30-24)18-8-2-1-3-9-18)13-14-28-25(21)20-12-6-10-17-7-4-5-11-19(17)20/h1-15H,16H2,(H,32,33)" 31X InChIKey InChI 1.03 BUVASZPZZZNEAY-UHFFFAOYSA-N 31X SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc2c(ccnc2c3cccc4ccccc34)n1Cc5noc(n5)c6ccccc6" 31X SMILES CACTVS 3.385 "OC(=O)c1cc2c(ccnc2c3cccc4ccccc34)n1Cc5noc(n5)c6ccccc6" 31X SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2nc(no2)Cn3c4ccnc(c4cc3C(=O)O)c5cccc6c5cccc6" 31X SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2nc(no2)Cn3c4ccnc(c4cc3C(=O)O)c5cccc6c5cccc6" # 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 31X "SYSTEMATIC NAME" ACDLabs 12.01 "4-(naphthalen-1-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid" 31X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylic 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 31X "Create component" 2014-05-22 RCSB 31X "Initial release" 2014-06-18 RCSB 31X "Modify descriptor" 2014-09-05 RCSB #