data_0KM # _chem_comp.id 0KM _chem_comp.name "(2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-phenylimidazolidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-03 _chem_comp.pdbx_modified_date 2012-03-16 _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 371.432 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0KM _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 4DJV _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 0KM O1 O1 O 0 1 N N N 22.864 12.918 22.151 -3.312 0.590 -2.056 O1 0KM 1 0KM C1 C1 C 0 1 N N N 22.776 11.740 22.437 -2.867 0.993 -1.003 C1 0KM 2 0KM C2 C2 C 0 1 N N R 22.533 10.552 21.430 -2.028 0.210 -0.015 C2 0KM 3 0KM N1 N1 N 0 1 N N N 22.698 9.362 22.329 -1.763 1.163 1.075 N1 0KM 4 0KM C3 C3 C 0 1 N N N 22.853 9.782 23.595 -2.384 2.338 0.729 C3 0KM 5 0KM N2 N2 N 0 1 N N N 22.944 11.200 23.691 -3.017 2.227 -0.484 N2 0KM 6 0KM N3 N3 N 0 1 N N N 22.979 8.988 24.657 -2.370 3.418 1.455 N3 0KM 7 0KM C4 C4 C 0 1 N N N 23.180 11.999 24.900 -3.763 3.310 -1.130 C4 0KM 8 0KM C5 C5 C 0 1 Y N N 21.100 10.596 20.863 -2.796 -0.979 0.501 C5 0KM 9 0KM C6 C6 C 0 1 Y N N 20.342 9.433 20.766 -2.813 -1.257 1.855 C6 0KM 10 0KM C7 C7 C 0 1 Y N N 19.040 9.467 20.269 -3.517 -2.348 2.328 C7 0KM 11 0KM C8 C8 C 0 1 Y N N 18.481 10.659 19.870 -4.204 -3.163 1.447 C8 0KM 12 0KM C9 C9 C 0 1 Y N N 19.220 11.824 19.954 -4.187 -2.885 0.093 C9 0KM 13 0KM C10 C10 C 0 1 Y N N 20.525 11.794 20.441 -3.488 -1.790 -0.379 C10 0KM 14 0KM C11 C11 C 0 1 Y N N 23.644 10.601 20.364 -0.737 -0.231 -0.654 C11 0KM 15 0KM C12 C12 C 0 1 Y N N 23.355 10.882 19.031 -0.761 -0.918 -1.855 C12 0KM 16 0KM C13 C13 C 0 1 Y N N 24.374 11.065 18.108 0.421 -1.321 -2.450 C13 0KM 17 0KM C14 C14 C 0 1 Y N N 25.694 10.956 18.504 1.630 -1.041 -1.849 C14 0KM 18 0KM C15 C15 C 0 1 Y N N 26.015 10.644 19.829 1.660 -0.350 -0.639 C15 0KM 19 0KM C16 C16 C 0 1 Y N N 24.977 10.462 20.751 0.467 0.054 -0.044 C16 0KM 20 0KM C17 C17 C 0 1 Y N N 29.997 10.494 21.415 5.379 0.529 1.235 C17 0KM 21 0KM C18 C18 C 0 1 Y N N 27.773 9.576 21.246 4.150 -0.449 -0.583 C18 0KM 22 0KM C19 C19 C 0 1 Y N N 27.429 10.516 20.273 2.958 -0.045 0.013 C19 0KM 23 0KM C20 C20 C 0 1 Y N N 28.412 11.412 19.846 2.988 0.657 1.216 C20 0KM 24 0KM C21 C21 C 0 1 Y N N 29.682 11.400 20.413 4.196 0.935 1.823 C21 0KM 25 0KM C22 C22 C 0 1 Y N N 29.040 9.569 21.818 5.359 -0.161 0.030 C22 0KM 26 0KM O2 O2 O 0 1 N N N 29.203 8.617 22.795 6.524 -0.553 -0.549 O2 0KM 27 0KM C23 C23 C 0 1 N N N 30.409 8.653 23.574 7.733 -0.221 0.138 C23 0KM 28 0KM H1 H1 H 0 1 N N N 23.140 9.508 25.496 -2.831 4.214 1.148 H1 0KM 29 0KM H3 H3 H 0 1 N N N 23.280 11.331 25.768 -4.805 3.273 -0.812 H3 0KM 30 0KM H4 H4 H 0 1 N N N 24.104 12.583 24.779 -3.330 4.269 -0.846 H4 0KM 31 0KM H5 H5 H 0 1 N N N 22.333 12.682 25.059 -3.709 3.193 -2.213 H5 0KM 32 0KM H6 H6 H 0 1 N N N 20.768 8.492 21.080 -2.277 -0.621 2.543 H6 0KM 33 0KM H7 H7 H 0 1 N N N 18.468 8.554 20.197 -3.530 -2.565 3.386 H7 0KM 34 0KM H8 H8 H 0 1 N N N 17.469 10.684 19.493 -4.750 -4.018 1.816 H8 0KM 35 0KM H9 H9 H 0 1 N N N 18.784 12.761 19.641 -4.723 -3.522 -0.595 H9 0KM 36 0KM H10 H10 H 0 1 N N N 21.097 12.708 20.492 -3.474 -1.574 -1.437 H10 0KM 37 0KM H11 H11 H 0 1 N N N 22.326 10.958 18.712 -1.706 -1.140 -2.329 H11 0KM 38 0KM H12 H12 H 0 1 N N N 24.136 11.293 17.079 0.396 -1.857 -3.388 H12 0KM 39 0KM H13 H13 H 0 1 N N N 26.484 11.113 17.784 2.552 -1.357 -2.314 H13 0KM 40 0KM H14 H14 H 0 1 N N N 25.211 10.211 21.775 0.485 0.594 0.891 H14 0KM 41 0KM H15 H15 H 0 1 N N N 30.973 10.507 21.876 6.322 0.753 1.711 H15 0KM 42 0KM H16 H16 H 0 1 N N N 27.044 8.843 21.559 4.133 -0.985 -1.520 H16 0KM 43 0KM H17 H17 H 0 1 N N N 28.183 12.123 19.066 2.066 0.979 1.676 H17 0KM 44 0KM H18 H18 H 0 1 N N N 30.428 12.101 20.071 4.218 1.471 2.761 H18 0KM 45 0KM H19 H19 H 0 1 N N N 30.395 7.835 24.310 8.587 -0.591 -0.430 H19 0KM 46 0KM H20 H20 H 0 1 N N N 31.278 8.534 22.910 7.807 0.861 0.242 H20 0KM 47 0KM H21 H21 H 0 1 N N N 30.478 9.617 24.099 7.727 -0.682 1.126 H21 0KM 48 0KM H22 H22 H 0 1 N N N 22.693 8.407 22.032 -1.249 0.994 1.881 H22 0KM 49 # 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 0KM C13 C14 DOUB Y N 1 0KM C13 C12 SING Y N 2 0KM C14 C15 SING Y N 3 0KM C12 C11 DOUB Y N 4 0KM C15 C19 SING N N 5 0KM C15 C16 DOUB Y N 6 0KM C20 C19 DOUB Y N 7 0KM C20 C21 SING Y N 8 0KM C8 C9 DOUB Y N 9 0KM C8 C7 SING Y N 10 0KM C9 C10 SING Y N 11 0KM C7 C6 DOUB Y N 12 0KM C19 C18 SING Y N 13 0KM C11 C16 SING Y N 14 0KM C11 C2 SING N N 15 0KM C21 C17 DOUB Y N 16 0KM C10 C5 DOUB Y N 17 0KM C6 C5 SING Y N 18 0KM C5 C2 SING N N 19 0KM C18 C22 DOUB Y N 20 0KM C17 C22 SING Y N 21 0KM C2 N1 SING N N 22 0KM C2 C1 SING N N 23 0KM C22 O2 SING N N 24 0KM O1 C1 DOUB N N 25 0KM N1 C3 SING N N 26 0KM C1 N2 SING N N 27 0KM O2 C23 SING N N 28 0KM C3 N2 SING N N 29 0KM C3 N3 DOUB N N 30 0KM N2 C4 SING N N 31 0KM N3 H1 SING N N 32 0KM C4 H3 SING N N 33 0KM C4 H4 SING N N 34 0KM C4 H5 SING N N 35 0KM C6 H6 SING N N 36 0KM C7 H7 SING N N 37 0KM C8 H8 SING N N 38 0KM C9 H9 SING N N 39 0KM C10 H10 SING N N 40 0KM C12 H11 SING N N 41 0KM C13 H12 SING N N 42 0KM C14 H13 SING N N 43 0KM C16 H14 SING N N 44 0KM C17 H15 SING N N 45 0KM C18 H16 SING N N 46 0KM C20 H17 SING N N 47 0KM C21 H18 SING N N 48 0KM C23 H19 SING N N 49 0KM C23 H20 SING N N 50 0KM C23 H21 SING N N 51 0KM N1 H22 SING N N 52 # 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 0KM SMILES ACDLabs 12.01 "O=C3N(C(=[N@H])NC3(c2cc(c1cccc(OC)c1)ccc2)c4ccccc4)C" 0KM InChI InChI 1.03 "InChI=1S/C23H21N3O2/c1-26-21(27)23(25-22(26)24,18-10-4-3-5-11-18)19-12-6-8-16(14-19)17-9-7-13-20(15-17)28-2/h3-15H,1-2H3,(H2,24,25)/t23-/m1/s1" 0KM InChIKey InChI 1.03 LRYKHTDVFXMHEH-HSZRJFAPSA-N 0KM SMILES_CANONICAL CACTVS 3.370 "COc1cccc(c1)c2cccc(c2)[C@]3(NC(=N)N(C)C3=O)c4ccccc4" 0KM SMILES CACTVS 3.370 "COc1cccc(c1)c2cccc(c2)[C]3(NC(=N)N(C)C3=O)c4ccccc4" 0KM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@](C(=O)N1C)(c2ccccc2)c3cccc(c3)c4cccc(c4)OC" 0KM SMILES "OpenEye OEToolkits" 1.7.6 "CN1C(=O)C(NC1=N)(c2ccccc2)c3cccc(c3)c4cccc(c4)OC" # 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 0KM "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-phenylimidazolidin-4-one" 0KM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5R)-2-azanylidene-5-[3-(3-methoxyphenyl)phenyl]-3-methyl-5-phenyl-imidazolidin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0KM "Create component" 2012-02-03 RCSB #