data_724 # _chem_comp.id 724 _chem_comp.name "(5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)methyl]-5-methylimidazolidine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-[(1,3-DIHYDRO-5-METHOXY-3-OXO-2H-INDAZOL-2-YL)METHYL]-5-METHYL-2,4-IMIDAZOLIDINEDIONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-14 _chem_comp.pdbx_modified_date 2021-03-13 _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 290.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 724 _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 3L0V _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 724 N1 N1 N 0 1 N N N 48.015 32.281 40.156 -0.286 0.409 0.788 N1 724 1 724 N2 N2 N 0 1 N N N 49.242 31.853 40.650 0.342 -0.818 1.021 N2 724 2 724 C3 C3 C 0 1 N N N 47.023 32.565 41.082 0.610 1.281 0.283 C3 724 3 724 N4 N4 N 0 1 N N N 50.122 34.897 39.890 -4.625 -0.511 -0.106 N4 724 4 724 C5 C5 C 0 1 N N N 49.919 34.102 38.801 -3.990 0.669 0.038 C5 724 5 724 C6 C6 C 0 1 N N R 48.378 33.957 38.472 -2.522 0.377 -0.202 C6 724 6 724 N7 N7 N 0 1 N N N 47.869 34.968 39.423 -2.498 -1.070 -0.478 N7 724 7 724 C8 C8 C 0 1 N N N 48.876 35.477 40.248 -3.771 -1.498 -0.400 C8 724 8 724 O9 O9 O 0 1 N N N 48.757 36.293 41.159 -4.107 -2.653 -0.575 O9 724 9 724 O10 O10 O 0 1 N N N 50.757 33.530 38.162 -4.489 1.742 0.302 O10 724 10 724 C11 C11 C 0 1 N N N 48.080 34.418 37.025 -2.006 1.164 -1.408 C11 724 11 724 C12 C12 C 0 1 N N N 47.815 32.503 38.784 -1.698 0.700 1.046 C12 724 12 724 C13 C13 C 0 1 Y N N 47.664 32.344 42.358 1.899 0.574 0.183 C13 724 13 724 C14 C14 C 0 1 Y N N 48.999 31.920 42.028 1.679 -0.730 0.655 C14 724 14 724 C15 C15 C 0 1 Y N N 49.903 31.655 43.028 2.729 -1.637 0.680 C15 724 15 724 C16 C16 C 0 1 Y N N 49.494 31.818 44.347 3.981 -1.256 0.242 C16 724 16 724 C17 C17 C 0 1 Y N N 48.155 32.237 44.696 4.203 0.034 -0.226 C17 724 17 724 C18 C18 C 0 1 Y N N 47.187 32.503 43.663 3.167 0.950 -0.258 C18 724 18 724 O19 O19 O 0 1 N N N 45.845 32.975 40.843 0.394 2.436 -0.032 O19 724 19 724 O20 O20 O 0 1 N N N 47.708 32.408 45.987 5.442 0.396 -0.654 O20 724 20 724 C21 C21 C 0 1 N N N 48.344 31.709 47.078 6.465 -0.599 -0.595 C21 724 21 724 HN2 HN2 H 0 1 N N N 49.478 30.930 40.346 -0.089 -1.609 1.383 HN2 724 22 724 HN4 HN4 H 0 1 N N N 50.995 35.046 40.355 -5.582 -0.631 -0.004 HN4 724 23 724 HN7 HN7 H 0 1 N N N 46.912 35.255 39.471 -1.716 -1.609 -0.678 HN7 724 24 724 H11 H11 H 0 1 N N N 47.005 34.309 36.819 -2.117 2.232 -1.219 H11 724 25 724 H11A H11A H 0 0 N N N 48.370 35.473 36.909 -0.954 0.931 -1.571 H11A 724 26 724 H11B H11B H 0 0 N N N 48.653 33.800 36.318 -2.580 0.890 -2.293 H11B 724 27 724 H12 H12 H 0 1 N N N 48.351 31.748 38.191 -2.048 0.092 1.880 H12 724 28 724 H12A H12A H 0 0 N N N 46.745 32.445 38.537 -1.812 1.756 1.293 H12A 724 29 724 H15 H15 H 0 1 N N N 50.906 31.328 42.796 2.566 -2.641 1.042 H15 724 30 724 H16 H16 H 0 1 N N N 50.202 31.625 45.139 4.795 -1.966 0.264 H16 724 31 724 H18 H18 H 0 1 N N N 46.172 32.802 43.879 3.340 1.952 -0.622 H18 724 32 724 H21 H21 H 0 1 N N N 47.848 31.975 48.023 7.401 -0.181 -0.965 H21 724 33 724 H21A H21A H 0 0 N N N 48.264 30.624 46.914 6.596 -0.925 0.438 H21A 724 34 724 H21B H21B H 0 0 N N N 49.405 31.995 47.128 6.180 -1.452 -1.211 H21B 724 35 # # 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 724 N1 N2 SING N N 1 724 N1 C3 SING N N 2 724 N1 C12 SING N N 3 724 N2 C14 SING N N 4 724 C3 C13 SING N N 5 724 C3 O19 DOUB N N 6 724 N4 C5 SING N N 7 724 N4 C8 SING N N 8 724 C5 C6 SING N N 9 724 C5 O10 DOUB N N 10 724 C6 N7 SING N N 11 724 C6 C11 SING N N 12 724 C6 C12 SING N N 13 724 N7 C8 SING N N 14 724 C8 O9 DOUB N N 15 724 C13 C14 DOUB Y N 16 724 C13 C18 SING Y N 17 724 C14 C15 SING Y N 18 724 C15 C16 DOUB Y N 19 724 C16 C17 SING Y N 20 724 C17 C18 DOUB Y N 21 724 C17 O20 SING N N 22 724 O20 C21 SING N N 23 724 N2 HN2 SING N N 24 724 N4 HN4 SING N N 25 724 N7 HN7 SING N N 26 724 C11 H11 SING N N 27 724 C11 H11A SING N N 28 724 C11 H11B SING N N 29 724 C12 H12 SING N N 30 724 C12 H12A SING N N 31 724 C15 H15 SING N N 32 724 C16 H16 SING N N 33 724 C18 H18 SING N N 34 724 C21 H21 SING N N 35 724 C21 H21A SING N N 36 724 C21 H21B SING N N 37 # # 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 724 SMILES_CANONICAL CACTVS 3.352 "COc1ccc2NN(C[C@@]3(C)NC(=O)NC3=O)C(=O)c2c1" 724 SMILES CACTVS 3.352 "COc1ccc2NN(C[C]3(C)NC(=O)NC3=O)C(=O)c2c1" 724 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@]1(C(=O)NC(=O)N1)CN2C(=O)c3cc(ccc3N2)OC" 724 SMILES "OpenEye OEToolkits" 1.7.0 "CC1(C(=O)NC(=O)N1)CN2C(=O)c3cc(ccc3N2)OC" 724 InChI InChI 1.03 "InChI=1S/C13H14N4O4/c1-13(11(19)14-12(20)15-13)6-17-10(18)8-5-7(21-2)3-4-9(8)16-17/h3-5,16H,6H2,1-2H3,(H2,14,15,19,20)/t13-/m1/s1" 724 InChIKey InChI 1.03 PIEMRKVLYXWKFP-CYBMUJFWSA-N # _pdbx_chem_comp_identifier.comp_id 724 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "(5R)-5-[(5-methoxy-3-oxo-1H-indazol-2-yl)methyl]-5-methyl-imidazolidine-2,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 724 "Create component" 2009-12-14 RCSB 724 "Modify aromatic_flag" 2011-06-04 RCSB 724 "Modify descriptor" 2011-06-04 RCSB 724 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 724 _pdbx_chem_comp_synonyms.name "5-[(1,3-DIHYDRO-5-METHOXY-3-OXO-2H-INDAZOL-2-YL)METHYL]-5-METHYL-2,4-IMIDAZOLIDINEDIONE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##