data_727 # _chem_comp.id 727 _chem_comp.name "(5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)methyl]-5-phenylimidazolidine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-15 _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 352.344 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 727 _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 3LE9 _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 727 N1 N1 N 0 1 N N N 6.158 8.344 24.159 0.280 0.996 -0.296 N1 727 1 727 N2 N2 N 0 1 N N N 7.538 8.264 24.353 1.050 1.324 0.824 N2 727 2 727 C3 C3 C 0 1 N N N 5.424 8.370 25.298 1.066 0.414 -1.224 C3 727 3 727 N4 N4 N 0 1 N N N 7.598 11.154 23.560 -1.120 -1.366 1.702 N4 727 4 727 C5 C5 C 0 1 N N N 7.316 10.289 22.531 -1.700 -0.156 1.571 C5 727 5 727 C6 C6 C 0 1 N N R 5.777 10.054 22.524 -1.934 0.028 0.084 C6 727 6 727 N7 N7 N 0 1 N N N 5.360 10.980 23.612 -1.409 -1.216 -0.505 N7 727 7 727 C8 C8 C 0 1 N N N 6.409 11.621 24.181 -0.957 -1.965 0.517 C8 727 8 727 O9 O9 O 0 1 N N N 6.308 12.511 25.016 -0.455 -3.064 0.379 O9 727 9 727 O10 O10 O 0 1 N N N 8.131 9.635 21.794 -1.978 0.623 2.457 O10 727 10 727 C11 C11 C 0 1 Y N N 5.089 10.501 21.221 -3.405 0.173 -0.207 C11 727 11 727 C12 C12 C 0 1 N N N 5.593 8.526 22.837 -1.158 1.239 -0.437 C12 727 12 727 C13 C13 C 0 1 Y N N 6.411 8.309 26.358 2.431 0.363 -0.670 C13 727 13 727 C14 C14 C 0 1 Y N N 7.649 8.239 25.725 2.367 0.942 0.607 C14 727 14 727 C15 C15 C 0 1 Y N N 8.858 8.137 26.423 3.518 1.034 1.377 C15 727 15 727 C16 C16 C 0 1 Y N N 8.756 8.118 27.771 4.717 0.558 0.887 C16 727 16 727 C17 C17 C 0 1 Y N N 7.474 8.201 28.410 4.784 -0.016 -0.377 C17 727 17 727 C18 C18 C 0 1 Y N N 6.287 8.295 27.706 3.646 -0.116 -1.158 C18 727 18 727 O19 O19 O 0 1 N N N 4.202 8.424 25.387 0.715 0.008 -2.315 O19 727 19 727 O20 O20 O 0 1 N N N 7.297 8.194 29.726 5.972 -0.481 -0.849 O20 727 20 727 C21 C21 C 0 1 N N N 8.525 8.072 30.533 7.107 -0.347 0.009 C21 727 21 727 C22 C22 C 0 1 Y N N 5.707 11.486 20.348 -4.174 -0.948 -0.459 C22 727 22 727 C23 C23 C 0 1 Y N N 5.048 11.841 19.132 -5.523 -0.814 -0.727 C23 727 23 727 C24 C24 C 0 1 Y N N 3.804 11.251 18.789 -6.104 0.440 -0.742 C24 727 24 727 C25 C25 C 0 1 Y N N 3.194 10.303 19.629 -5.336 1.561 -0.489 C25 727 25 727 C26 C26 C 0 1 Y N N 3.825 9.935 20.842 -3.987 1.427 -0.217 C26 727 26 727 HN2 HN2 H 0 1 N N N 7.925 7.443 23.934 0.715 1.753 1.628 HN2 727 27 727 HN4 HN4 H 0 1 N N N 8.521 11.421 23.836 -0.851 -1.752 2.550 HN4 727 28 727 HN7 HN7 H 0 1 N N N 4.410 11.114 23.892 -1.393 -1.450 -1.446 HN7 727 29 727 H12 H12 H 0 1 N N N 6.118 7.906 22.095 -1.434 2.122 0.139 H12 727 30 727 H12A H12A H 0 0 N N N 4.529 8.246 22.821 -1.398 1.400 -1.488 H12A 727 31 727 H15 H15 H 0 1 N N N 9.811 8.077 25.918 3.475 1.479 2.361 H15 727 32 727 H16 H16 H 0 1 N N N 9.649 8.040 28.373 5.610 0.632 1.490 H16 727 33 727 H18 H18 H 0 1 N N N 5.327 8.353 28.198 3.699 -0.562 -2.140 H18 727 34 727 H21 H21 H 0 1 N N N 8.264 8.077 31.602 7.273 0.707 0.231 H21 727 35 727 H21A H21A H 0 0 N N N 9.035 7.130 30.284 6.927 -0.890 0.937 H21A 727 36 727 H21B H21B H 0 0 N N N 9.192 8.919 30.315 7.987 -0.757 -0.487 H21B 727 37 727 H22 H22 H 0 1 N N N 6.649 11.942 20.615 -3.720 -1.928 -0.447 H22 727 38 727 H23 H23 H 0 1 N N N 5.500 12.564 18.469 -6.124 -1.690 -0.924 H23 727 39 727 H24 H24 H 0 1 N N N 3.318 11.535 17.867 -7.159 0.544 -0.952 H24 727 40 727 H25 H25 H 0 1 N N N 2.250 9.858 19.351 -5.789 2.541 -0.501 H25 727 41 727 H26 H26 H 0 1 N N N 3.348 9.217 21.493 -3.387 2.302 -0.016 H26 727 42 # 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 727 N1 N2 SING N N 1 727 N1 C3 SING N N 2 727 N1 C12 SING N N 3 727 N2 C14 SING N N 4 727 C3 C13 SING N N 5 727 C3 O19 DOUB N N 6 727 N4 C5 SING N N 7 727 N4 C8 SING N N 8 727 C5 C6 SING N N 9 727 C5 O10 DOUB N N 10 727 C6 N7 SING N N 11 727 C6 C11 SING N N 12 727 C6 C12 SING N N 13 727 N7 C8 SING N N 14 727 C8 O9 DOUB N N 15 727 C11 C22 DOUB Y N 16 727 C11 C26 SING Y N 17 727 C13 C14 DOUB Y N 18 727 C13 C18 SING Y N 19 727 C14 C15 SING Y N 20 727 C15 C16 DOUB Y N 21 727 C16 C17 SING Y N 22 727 C17 C18 DOUB Y N 23 727 C17 O20 SING N N 24 727 O20 C21 SING N N 25 727 C22 C23 SING Y N 26 727 C23 C24 DOUB Y N 27 727 C24 C25 SING Y N 28 727 C25 C26 DOUB Y N 29 727 N2 HN2 SING N N 30 727 N4 HN4 SING N N 31 727 N7 HN7 SING N N 32 727 C12 H12 SING N N 33 727 C12 H12A SING N N 34 727 C15 H15 SING N N 35 727 C16 H16 SING N N 36 727 C18 H18 SING N N 37 727 C21 H21 SING N N 38 727 C21 H21A SING N N 39 727 C21 H21B SING N N 40 727 C22 H22 SING N N 41 727 C23 H23 SING N N 42 727 C24 H24 SING N N 43 727 C25 H25 SING N N 44 727 C26 H26 SING N N 45 # 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 727 SMILES_CANONICAL CACTVS 3.352 "COc1ccc2NN(C[C@]3(NC(=O)NC3=O)c4ccccc4)C(=O)c2c1" 727 SMILES CACTVS 3.352 "COc1ccc2NN(C[C]3(NC(=O)NC3=O)c4ccccc4)C(=O)c2c1" 727 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc2c(c1)C(=O)N(N2)C[C@@]3(C(=O)NC(=O)N3)c4ccccc4" 727 SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc2c(c1)C(=O)N(N2)CC3(C(=O)NC(=O)N3)c4ccccc4" 727 InChI InChI 1.03 "InChI=1S/C18H16N4O4/c1-26-12-7-8-14-13(9-12)15(23)22(21-14)10-18(11-5-3-2-4-6-11)16(24)19-17(25)20-18/h2-9,21H,10H2,1H3,(H2,19,20,24,25)/t18-/m0/s1" 727 InChIKey InChI 1.03 OXEVTLWXFDHNQD-SFHVURJKSA-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 727 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(5R)-5-[(5-methoxy-3-oxo-1H-indazol-2-yl)methyl]-5-phenyl-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 727 "Create component" 2010-01-15 RCSB 727 "Modify aromatic_flag" 2011-06-04 RCSB 727 "Modify descriptor" 2011-06-04 RCSB #