data_0OG # _chem_comp.id 0OG _chem_comp.name "3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazol-2-yl}-4-hydroxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H25 N5 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-03 _chem_comp.pdbx_modified_date 2012-04-20 _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 535.550 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0OG _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 4E92 _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 0OG C01 C01 C 0 1 Y N N 39.346 30.448 17.465 -5.970 1.600 -1.403 C01 IN2 1 0OG C02 C02 C 0 1 Y N N 38.274 31.353 17.559 -6.370 0.720 -0.398 C02 IN2 2 0OG C03 C03 C 0 1 Y N N 38.845 32.611 17.514 -5.233 0.137 0.125 C03 IN2 3 0OG N04 N04 N 0 1 Y N N 40.206 32.415 17.401 -4.167 0.658 -0.555 N04 IN2 4 0OG N05 N05 N 0 1 Y N N 40.514 31.085 17.372 -4.664 1.565 -1.498 N05 IN2 5 0OG C06 C06 C 0 1 Y N N 41.264 33.359 17.319 -2.818 0.339 -0.345 C06 IN2 6 0OG C07 C07 C 0 1 Y N N 42.040 33.609 18.465 -2.436 -0.991 -0.187 C07 IN2 7 0OG C08 C08 C 0 1 Y N N 43.097 34.529 18.439 -1.114 -1.318 0.019 C08 IN2 8 0OG C09 C09 C 0 1 Y N N 43.342 35.186 17.228 -0.153 -0.317 0.072 C09 IN2 9 0OG C10 C10 C 0 1 Y N N 42.585 34.955 16.088 -0.529 1.028 -0.086 C10 IN2 10 0OG C11 C11 C 0 1 Y N N 41.527 34.036 16.123 -1.873 1.347 -0.301 C11 IN2 11 0OG N12 N12 N 0 1 Y N N 44.268 36.130 16.831 1.217 -0.315 0.259 N12 IN2 12 0OG C13 C13 C 0 1 Y N N 44.038 36.428 15.506 1.630 0.989 0.212 C13 IN2 13 0OG N14 N14 N 0 1 Y N N 43.023 35.713 15.037 0.600 1.773 0.006 N14 IN2 14 0OG C15 C15 C 0 1 Y N N 44.813 37.347 14.672 3.027 1.444 0.367 C15 IN2 15 0OG C16 C16 C 0 1 Y N N 45.675 36.839 13.693 3.803 0.969 1.420 C16 IN2 16 0OG C17 C17 C 0 1 Y N N 46.452 37.683 12.885 5.123 1.399 1.556 C17 IN2 17 0OG C18 C18 C 0 1 Y N N 46.366 39.070 13.094 5.661 2.305 0.636 C18 IN2 18 0OG C19 C19 C 0 1 Y N N 45.529 39.600 14.080 4.892 2.774 -0.405 C19 IN2 19 0OG C20 C20 C 0 1 Y N N 44.764 38.740 14.866 3.578 2.352 -0.550 C20 IN2 20 0OG C21 C21 C 0 1 Y N N 38.159 33.856 17.570 -5.179 -0.858 1.209 C21 IN2 21 0OG C22 C22 C 0 1 Y N N 38.598 35.166 17.653 -6.231 -1.581 1.684 C22 IN2 22 0OG C23 C23 C 0 1 Y N N 37.436 35.979 17.668 -5.727 -2.402 2.712 C23 IN2 23 0OG C24 C24 C 0 1 Y N N 36.364 35.115 17.586 -4.408 -2.144 2.814 C24 IN2 24 0OG O25 O25 O 0 1 Y N N 36.802 33.832 17.524 -4.079 -1.215 1.901 O25 IN2 25 0OG C26 C26 C 0 1 N N N 34.899 35.270 17.555 -3.459 -2.794 3.787 C26 IN2 26 0OG C27 C27 C 0 1 N N N 39.283 28.960 17.462 -6.889 2.447 -2.244 C27 IN2 27 0OG C28 C28 C 0 1 N N N 37.861 28.454 17.259 -6.470 3.915 -2.138 C28 IN2 28 0OG C29 C29 C 0 1 N N N 45.294 36.682 17.708 2.068 -1.490 0.468 C29 IN2 29 0OG C30 C30 C 0 1 N N N 46.493 35.772 17.758 2.590 -1.975 -0.860 C30 IN2 30 0OG C31 C31 C 0 1 N N N 46.671 34.897 18.763 3.807 -1.575 -1.296 C31 IN2 31 0OG N32 N32 N 0 1 N N N 47.763 34.068 18.781 4.291 -2.004 -2.490 N32 IN2 32 0OG C33 C33 C 0 1 N N N 48.733 34.062 17.803 3.571 -2.836 -3.265 C33 IN2 33 0OG C34 C34 C 0 1 N N N 48.546 35.022 16.687 2.304 -3.272 -2.842 C34 IN2 34 0OG C35 C35 C 0 1 N N N 47.475 35.824 16.687 1.818 -2.846 -1.641 C35 IN2 35 0OG O36 O36 O 0 1 N N N 49.703 33.317 17.834 4.019 -3.213 -4.336 O36 IN2 36 0OG O37 O37 O 0 1 N N N 43.950 39.311 15.819 2.828 2.813 -1.581 O37 IN2 37 0OG C38 C38 C 0 1 N N N 47.352 37.077 11.828 5.950 0.899 2.671 C38 IN2 38 0OG O39 O39 O 0 1 N N N 47.655 35.850 11.966 7.225 1.315 2.803 O39 IN2 39 0OG O40 O40 O 0 1 N N N 47.731 37.835 10.884 5.482 0.113 3.470 O40 IN2 40 0OG H1 H1 H 0 1 N N N 37.224 31.115 17.648 -7.385 0.529 -0.085 H1 IN2 41 0OG H2 H2 H 0 1 N N N 41.817 33.083 19.381 -3.182 -1.772 -0.227 H2 IN2 42 0OG H3 H3 H 0 1 N N N 43.697 34.723 19.316 -0.825 -2.351 0.141 H3 IN2 43 0OG H4 H4 H 0 1 N N N 40.927 33.854 15.244 -2.173 2.378 -0.424 H4 IN2 44 0OG H5 H5 H 0 1 N N N 45.744 35.770 13.556 3.384 0.270 2.129 H5 IN2 45 0OG H6 H6 H 0 1 N N N 46.956 39.737 12.483 6.684 2.637 0.743 H6 IN2 46 0OG H7 H7 H 0 1 N N N 45.475 40.668 14.232 5.314 3.474 -1.112 H7 IN2 47 0OG H8 H8 H 0 1 N N N 39.623 35.503 17.698 -7.253 -1.534 1.340 H8 IN2 48 0OG H9 H9 H 0 1 N N N 37.398 37.057 17.731 -6.292 -3.105 3.306 H9 IN2 49 0OG H10 H10 H 0 1 N N N 34.426 34.279 17.485 -3.032 -3.689 3.334 H10 IN2 50 0OG H11 H11 H 0 1 N N N 34.564 35.772 18.475 -2.659 -2.096 4.036 H11 IN2 51 0OG H12 H12 H 0 1 N N N 34.613 35.875 16.682 -3.998 -3.067 4.694 H12 IN2 52 0OG H13 H13 H 0 1 N N N 39.660 28.586 18.425 -6.828 2.126 -3.284 H13 IN2 53 0OG H14 H14 H 0 1 N N N 39.916 28.579 16.647 -7.913 2.334 -1.889 H14 IN2 54 0OG H15 H15 H 0 1 N N N 37.859 27.354 17.263 -6.532 4.235 -1.098 H15 IN2 55 0OG H16 H16 H 0 1 N N N 37.220 28.825 18.073 -5.446 4.027 -2.493 H16 IN2 56 0OG H17 H17 H 0 1 N N N 37.477 28.818 16.295 -7.135 4.527 -2.747 H17 IN2 57 0OG H18 H18 H 0 1 N N N 45.603 37.667 17.328 2.905 -1.221 1.112 H18 IN2 58 0OG H19 H19 H 0 1 N N N 44.882 36.793 18.722 1.485 -2.280 0.941 H19 IN2 59 0OG H21 H21 H 0 1 N N N 45.947 34.847 19.563 4.400 -0.907 -0.688 H21 IN2 60 0OG H22 H22 H 0 1 N N N 49.266 35.073 15.884 1.723 -3.943 -3.459 H22 IN2 61 0OG H23 H23 H 0 1 N N N 47.337 36.524 15.876 0.846 -3.170 -1.299 H23 IN2 62 0OG H24 H24 H 0 1 N N N 43.483 38.629 16.287 2.396 3.660 -1.405 H24 IN2 63 0OG H25 H25 H 0 1 N N N 48.215 35.579 11.248 7.727 0.960 3.548 H25 IN2 64 0OG H20 H20 H 0 1 N N N 47.861 33.432 19.547 5.165 -1.707 -2.787 H20 IN2 65 # 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 0OG O40 C38 DOUB N N 1 0OG C38 O39 SING N N 2 0OG C38 C17 SING N N 3 0OG C17 C18 DOUB Y N 4 0OG C17 C16 SING Y N 5 0OG C18 C19 SING Y N 6 0OG C16 C15 DOUB Y N 7 0OG C19 C20 DOUB Y N 8 0OG C15 C20 SING Y N 9 0OG C15 C13 SING N N 10 0OG C20 O37 SING N N 11 0OG N14 C13 DOUB Y N 12 0OG N14 C10 SING Y N 13 0OG C13 N12 SING Y N 14 0OG C10 C11 DOUB Y N 15 0OG C10 C09 SING Y N 16 0OG C11 C06 SING Y N 17 0OG C34 C35 DOUB N N 18 0OG C34 C33 SING N N 19 0OG C35 C30 SING N N 20 0OG N12 C09 SING Y N 21 0OG N12 C29 SING N N 22 0OG C09 C08 DOUB Y N 23 0OG C28 C27 SING N N 24 0OG C06 N04 SING N N 25 0OG C06 C07 DOUB Y N 26 0OG N05 N04 SING Y N 27 0OG N05 C01 DOUB Y N 28 0OG N04 C03 SING Y N 29 0OG C27 C01 SING N N 30 0OG C01 C02 SING Y N 31 0OG C03 C02 DOUB Y N 32 0OG C03 C21 SING N N 33 0OG O25 C21 SING Y N 34 0OG O25 C24 SING Y N 35 0OG C26 C24 SING N N 36 0OG C21 C22 DOUB Y N 37 0OG C24 C23 DOUB Y N 38 0OG C22 C23 SING Y N 39 0OG C29 C30 SING N N 40 0OG C30 C31 DOUB N N 41 0OG C33 O36 DOUB N N 42 0OG C33 N32 SING N N 43 0OG C08 C07 SING Y N 44 0OG C31 N32 SING N N 45 0OG C02 H1 SING N N 46 0OG C07 H2 SING N N 47 0OG C08 H3 SING N N 48 0OG C11 H4 SING N N 49 0OG C16 H5 SING N N 50 0OG C18 H6 SING N N 51 0OG C19 H7 SING N N 52 0OG C22 H8 SING N N 53 0OG C23 H9 SING N N 54 0OG C26 H10 SING N N 55 0OG C26 H11 SING N N 56 0OG C26 H12 SING N N 57 0OG C27 H13 SING N N 58 0OG C27 H14 SING N N 59 0OG C28 H15 SING N N 60 0OG C28 H16 SING N N 61 0OG C28 H17 SING N N 62 0OG C29 H18 SING N N 63 0OG C29 H19 SING N N 64 0OG C31 H21 SING N N 65 0OG C34 H22 SING N N 66 0OG C35 H23 SING N N 67 0OG O37 H24 SING N N 68 0OG O39 H25 SING N N 69 0OG N32 H20 SING N N 70 # 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 0OG SMILES ACDLabs 12.01 "O=C(O)c1cc(c(O)cc1)c5nc4c(ccc(n2nc(cc2c3oc(cc3)C)CC)c4)n5CC=6C=CC(=O)NC=6" 0OG InChI InChI 1.03 "InChI=1S/C30H25N5O5/c1-3-20-13-25(27-10-4-17(2)40-27)35(33-20)21-7-8-24-23(14-21)32-29(22-12-19(30(38)39)6-9-26(22)36)34(24)16-18-5-11-28(37)31-15-18/h4-15,36H,3,16H2,1-2H3,(H,31,37)(H,38,39)" 0OG InChIKey InChI 1.03 URCIOERTSWRWBE-UHFFFAOYSA-N 0OG SMILES_CANONICAL CACTVS 3.370 "CCc1cc(n(n1)c2ccc3n(CC4=CNC(=O)C=C4)c(nc3c2)c5cc(ccc5O)C(O)=O)c6oc(C)cc6" 0OG SMILES CACTVS 3.370 "CCc1cc(n(n1)c2ccc3n(CC4=CNC(=O)C=C4)c(nc3c2)c5cc(ccc5O)C(O)=O)c6oc(C)cc6" 0OG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1cc(n(n1)c2ccc3c(c2)nc(n3CC4=CNC(=O)C=C4)c5cc(ccc5O)C(=O)O)c6ccc(o6)C" 0OG SMILES "OpenEye OEToolkits" 1.7.6 "CCc1cc(n(n1)c2ccc3c(c2)nc(n3CC4=CNC(=O)C=C4)c5cc(ccc5O)C(=O)O)c6ccc(o6)C" # 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 0OG "SYSTEMATIC NAME" ACDLabs 12.01 "3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazol-2-yl}-4-hydroxybenzoic acid" 0OG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxidanylidene-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]-4-oxidanyl-benzoic 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 0OG "Create component" 2012-04-03 RCSB #