data_BDO # _chem_comp.id BDO _chem_comp.name "(2Z,5R)-3-(3-chlorobenzyl)-2-imino-5-methyl-5-(2-methylpropyl)imidazolidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-11 _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 293.792 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BDO _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 3L5B _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 BDO C1 C1 C 0 1 N N N 0.451 -4.339 3.212 -1.234 -1.311 -1.115 C1 BDO 1 BDO N1 N1 N 0 1 N N N 0.071 -5.497 2.591 -2.395 -0.645 -1.424 N1 BDO 2 BDO O1 O1 O 0 1 N N N -0.874 -2.855 0.616 -2.042 -0.463 2.094 O1 BDO 3 BDO C2 C2 C 0 1 N N N -0.387 -3.628 1.434 -1.970 -0.641 0.897 C2 BDO 4 BDO N2 N2 N 0 1 N N N 0.248 -3.272 2.505 -0.999 -1.301 0.238 N2 BDO 5 BDO C3 C3 C 0 1 N N R -0.406 -5.066 1.259 -2.954 -0.164 -0.150 C3 BDO 6 BDO N3 N3 N 0 1 N N N 0.939 -4.393 4.393 -0.460 -1.884 -1.992 N3 BDO 7 BDO C4 C4 C 0 1 N N N 0.630 -5.472 0.145 -3.040 1.363 -0.147 C4 BDO 8 BDO C5 C5 C 0 1 N N N -1.852 -5.595 1.016 -4.333 -0.779 0.094 C5 BDO 9 BDO C6 C6 C 0 1 N N N 0.685 -1.954 2.805 0.158 -1.928 0.881 C6 BDO 10 BDO C7 C7 C 0 1 Y N N 1.472 -1.325 1.706 1.286 -0.933 0.966 C7 BDO 11 BDO C8 C8 C 0 1 Y N N 2.573 -2.007 1.131 1.405 -0.115 2.074 C8 BDO 12 BDO C9 C9 C 0 1 Y N N 3.287 -1.440 0.062 2.440 0.798 2.153 C9 BDO 13 BDO C10 C10 C 0 1 Y N N 2.928 -0.175 -0.432 3.356 0.894 1.123 C10 BDO 14 BDO C11 C11 C 0 1 Y N N 1.849 0.526 0.139 3.239 0.076 0.014 C11 BDO 15 BDO C12 C12 C 0 1 Y N N 1.124 -0.050 1.200 2.206 -0.841 -0.062 C12 BDO 16 BDO C13 C13 C 0 1 N N N 1.702 -7.141 -1.485 -1.075 1.670 -1.660 C13 BDO 17 BDO C14 C14 C 0 1 N N N 1.014 -7.965 0.827 -1.693 3.465 -0.036 C14 BDO 18 BDO C15 C15 C 0 1 N N N 0.688 -6.967 -0.317 -1.633 1.953 -0.264 C15 BDO 19 BDO H1 H1 H 0 1 N N N 0.108 -6.427 2.956 -2.772 -0.517 -2.308 H1 BDO 20 BDO H2 H2 H 0 1 N N N 1.165 -3.485 4.747 0.347 -2.338 -1.703 H2 BDO 21 BDO H3 H3 H 0 1 N N N 0.379 -4.879 -0.747 -3.644 1.695 -0.992 H3 BDO 22 BDO H4 H4 H 0 1 N N N 1.627 -5.228 0.541 -3.499 1.700 0.782 H4 BDO 23 BDO H5 H5 H 0 1 N N N -2.200 -5.271 0.024 -4.235 -1.859 0.207 H5 BDO 24 BDO H6 H6 H 0 1 N N N -1.853 -6.694 1.063 -4.764 -0.356 1.001 H6 BDO 25 BDO H7 H7 H 0 1 N N N -2.524 -5.194 1.789 -4.984 -0.560 -0.753 H7 BDO 26 BDO H8 H8 H 0 1 N N N -0.203 -1.332 2.990 -0.116 -2.253 1.885 H8 BDO 27 BDO H9 H9 H 0 1 N N N 1.322 -2.000 3.700 0.477 -2.790 0.295 H9 BDO 28 BDO H10 H10 H 0 1 N N N 2.866 -2.972 1.518 0.688 -0.190 2.879 H10 BDO 29 BDO H11 H11 H 0 1 N N N 4.113 -1.977 -0.380 2.532 1.436 3.019 H11 BDO 30 BDO H12 H12 H 0 1 N N N 3.481 0.261 -1.251 4.165 1.608 1.185 H12 BDO 31 BDO H13 H13 H 0 1 N N N 0.293 0.487 1.632 2.116 -1.483 -0.926 H13 BDO 32 BDO H14 H14 H 0 1 N N N 1.728 -8.196 -1.795 -1.805 1.971 -2.411 H14 BDO 33 BDO H15 H15 H 0 1 N N N 1.391 -6.517 -2.336 -0.152 2.233 -1.804 H15 BDO 34 BDO H16 H16 H 0 1 N N N 2.703 -6.833 -1.150 -0.869 0.604 -1.760 H16 BDO 35 BDO H17 H17 H 0 1 N N N 1.037 -8.989 0.426 -2.091 3.667 0.959 H17 BDO 36 BDO H18 H18 H 0 1 N N N 1.995 -7.719 1.260 -0.691 3.885 -0.119 H18 BDO 37 BDO H19 H19 H 0 1 N N N 0.241 -7.894 1.607 -2.341 3.920 -0.785 H19 BDO 38 BDO H20 H20 H 0 1 N N N -0.327 -7.213 -0.663 -0.985 1.499 0.486 H20 BDO 39 BDO CL1 CL1 CL 0 0 N N N 1.424 2.054 -0.449 4.389 0.197 -1.281 CL1 BDO 40 # 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 BDO C1 N1 SING N N 1 BDO C1 N2 SING N N 2 BDO C1 N3 DOUB N N 3 BDO N1 C3 SING N N 4 BDO N1 H1 SING N N 5 BDO O1 C2 DOUB N N 6 BDO C2 N2 SING N N 7 BDO C2 C3 SING N N 8 BDO N2 C6 SING N N 9 BDO C3 C4 SING N N 10 BDO C3 C5 SING N N 11 BDO N3 H2 SING N N 12 BDO C4 C15 SING N N 13 BDO C4 H3 SING N N 14 BDO C4 H4 SING N N 15 BDO C5 H5 SING N N 16 BDO C5 H6 SING N N 17 BDO C5 H7 SING N N 18 BDO C6 C7 SING N N 19 BDO C6 H8 SING N N 20 BDO C6 H9 SING N N 21 BDO C7 C8 DOUB Y N 22 BDO C7 C12 SING Y N 23 BDO C8 C9 SING Y N 24 BDO C8 H10 SING N N 25 BDO C9 C10 DOUB Y N 26 BDO C9 H11 SING N N 27 BDO C10 C11 SING Y N 28 BDO C10 H12 SING N N 29 BDO C11 C12 DOUB Y N 30 BDO C11 CL1 SING N N 31 BDO C12 H13 SING N N 32 BDO C13 C15 SING N N 33 BDO C13 H14 SING N N 34 BDO C13 H15 SING N N 35 BDO C13 H16 SING N N 36 BDO C14 C15 SING N N 37 BDO C14 H17 SING N N 38 BDO C14 H18 SING N N 39 BDO C14 H19 SING N N 40 BDO C15 H20 SING N N 41 # 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 BDO SMILES_CANONICAL CACTVS 3.352 "CC(C)C[C@@]1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O" BDO SMILES CACTVS 3.352 "CC(C)C[C]1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O" BDO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C\1/N[C@](C(=O)N1Cc2cccc(c2)Cl)(C)CC(C)C" BDO SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CC1(C(=O)N(C(=N)N1)Cc2cccc(c2)Cl)C" BDO InChI InChI 1.03 "InChI=1S/C15H20ClN3O/c1-10(2)8-15(3)13(20)19(14(17)18-15)9-11-5-4-6-12(16)7-11/h4-7,10H,8-9H2,1-3H3,(H2,17,18)/t15-/m1/s1" BDO InChIKey InChI 1.03 SMHLWQCDIJPLEC-OAHLLOKOSA-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 BDO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(5R)-3-[(3-chlorophenyl)methyl]-2-imino-5-methyl-5-(2-methylpropyl)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 BDO "Create component" 2010-01-11 RCSB BDO "Modify descriptor" 2011-06-04 RCSB #