data_0KP # _chem_comp.id 0KP _chem_comp.name "(2E,5R)-2-imino-3-methyl-5-phenyl-5-[3-(pyridin-3-yl)phenyl]imidazolidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-06 _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 342.394 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0KP _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 4DJW _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 0KP O1 O1 O 0 1 N N N 22.360 13.063 22.348 -2.702 0.697 -2.020 O1 0KP 1 0KP C1 C1 C 0 1 N N N 22.495 11.875 22.581 -2.224 1.063 -0.967 C1 0KP 2 0KP C2 C2 C 0 1 N N R 22.339 10.668 21.561 -1.400 0.230 -0.009 C2 0KP 3 0KP N1 N1 N 0 1 N N N 22.538 9.493 22.464 -1.078 1.151 1.093 N1 0KP 4 0KP C3 C3 C 0 1 N N N 22.780 9.914 23.701 -1.659 2.355 0.780 C3 0KP 5 0KP N2 N2 N 0 1 N N N 22.786 11.335 23.812 -2.318 2.292 -0.424 N2 0KP 6 0KP N3 N3 N 0 1 N N N 22.997 9.111 24.749 -1.591 3.421 1.524 N3 0KP 7 0KP C4 C4 C 0 1 N N N 23.022 12.141 25.018 -3.032 3.414 -1.037 C4 0KP 8 0KP C5 C5 C 0 1 Y N N 20.902 10.627 21.005 -2.204 -0.938 0.499 C5 0KP 9 0KP C6 C6 C 0 1 Y N N 20.272 9.414 20.747 -2.209 -1.240 1.848 C6 0KP 10 0KP C7 C7 C 0 1 Y N N 18.969 9.376 20.260 -2.946 -2.312 2.314 C7 0KP 11 0KP C8 C8 C 0 1 Y N N 18.280 10.544 20.021 -3.679 -3.083 1.431 C8 0KP 12 0KP C9 C9 C 0 1 Y N N 18.892 11.753 20.259 -3.674 -2.781 0.082 C9 0KP 13 0KP C10 C10 C 0 1 Y N N 20.195 11.797 20.744 -2.942 -1.706 -0.383 C10 0KP 14 0KP C11 C11 C 0 1 Y N N 23.488 10.692 20.530 -0.138 -0.249 -0.679 C11 0KP 15 0KP C12 C12 C 0 1 Y N N 23.211 10.789 19.173 -0.209 -0.911 -1.891 C12 0KP 16 0KP C13 C13 C 0 1 Y N N 24.235 10.865 18.243 0.946 -1.349 -2.515 C13 0KP 17 0KP C14 C14 C 0 1 Y N N 25.550 10.841 18.656 2.175 -1.127 -1.930 C14 0KP 18 0KP C15 C15 C 0 1 Y N N 25.871 10.746 20.007 2.253 -0.460 -0.709 C15 0KP 19 0KP C16 C16 C 0 1 Y N N 24.826 10.661 20.943 1.087 -0.021 -0.085 C16 0KP 20 0KP C17 C17 C 0 1 Y N N 29.854 10.913 21.451 5.957 0.261 1.152 C17 0KP 21 0KP N4 N4 N 0 1 Y N N 29.126 9.823 21.709 4.831 0.661 1.711 N4 0KP 22 0KP C18 C18 C 0 1 Y N N 27.883 9.780 21.208 3.660 0.447 1.146 C18 0KP 23 0KP C19 C19 C 0 1 Y N N 27.300 10.801 20.465 3.573 -0.219 -0.074 C19 0KP 24 0KP C20 C20 C 0 1 Y N N 28.093 11.919 20.220 4.747 -0.656 -0.692 C20 0KP 25 0KP C21 C21 C 0 1 Y N N 29.385 11.978 20.713 5.954 -0.402 -0.061 C21 0KP 26 0KP H1 H1 H 0 1 N N N 23.158 9.628 25.590 -2.026 4.240 1.240 H1 0KP 27 0KP H3 H3 H 0 1 N N N 23.234 11.476 25.868 -4.069 3.412 -0.701 H3 0KP 28 0KP H4 H4 H 0 1 N N N 23.881 12.808 24.851 -2.557 4.351 -0.744 H4 0KP 29 0KP H5 H5 H 0 1 N N N 22.128 12.743 25.237 -3.001 3.316 -2.122 H5 0KP 30 0KP H6 H6 H 0 1 N N N 20.801 8.490 20.927 -1.636 -0.638 2.538 H6 0KP 31 0KP H7 H7 H 0 1 N N N 18.495 8.425 20.068 -2.950 -2.548 3.368 H7 0KP 32 0KP H8 H8 H 0 1 N N N 17.266 10.511 19.649 -4.251 -3.924 1.795 H8 0KP 33 0KP H9 H9 H 0 1 N N N 18.358 12.672 20.068 -4.247 -3.384 -0.608 H9 0KP 34 0KP H10 H10 H 0 1 N N N 20.665 12.753 20.921 -2.938 -1.470 -1.437 H10 0KP 35 0KP H11 H11 H 0 1 N N N 22.184 10.805 18.838 -1.170 -1.088 -2.352 H11 0KP 36 0KP H12 H12 H 0 1 N N N 24.002 10.943 17.191 0.884 -1.866 -3.461 H12 0KP 37 0KP H13 H13 H 0 1 N N N 26.341 10.897 17.922 3.076 -1.470 -2.417 H13 0KP 38 0KP H14 H14 H 0 1 N N N 25.058 10.571 21.994 1.142 0.500 0.859 H14 0KP 39 0KP H15 H15 H 0 1 N N N 30.860 10.962 21.840 6.896 0.457 1.648 H15 0KP 40 0KP H16 H16 H 0 1 N N N 27.295 8.893 21.394 2.760 0.790 1.635 H16 0KP 41 0KP H17 H17 H 0 1 N N N 27.699 12.743 19.643 4.716 -1.176 -1.638 H17 0KP 42 0KP H18 H18 H 0 1 N N N 30.010 12.838 20.524 6.882 -0.726 -0.509 H18 0KP 43 0KP H19 H19 H 0 1 N N N 22.495 8.535 22.180 -0.558 0.948 1.886 H19 0KP 44 # 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 0KP C13 C14 DOUB Y N 1 0KP C13 C12 SING Y N 2 0KP C14 C15 SING Y N 3 0KP C12 C11 DOUB Y N 4 0KP C15 C19 SING N N 5 0KP C15 C16 DOUB Y N 6 0KP C8 C9 DOUB Y N 7 0KP C8 C7 SING Y N 8 0KP C20 C19 DOUB Y N 9 0KP C20 C21 SING Y N 10 0KP C9 C10 SING Y N 11 0KP C7 C6 DOUB Y N 12 0KP C19 C18 SING Y N 13 0KP C11 C16 SING Y N 14 0KP C11 C2 SING N N 15 0KP C21 C17 DOUB Y N 16 0KP C10 C5 DOUB Y N 17 0KP C6 C5 SING Y N 18 0KP C5 C2 SING N N 19 0KP C18 N4 DOUB Y N 20 0KP C17 N4 SING Y N 21 0KP C2 N1 SING N N 22 0KP C2 C1 SING N N 23 0KP O1 C1 DOUB N N 24 0KP N1 C3 SING N N 25 0KP C1 N2 SING N N 26 0KP C3 N2 SING N N 27 0KP C3 N3 DOUB N N 28 0KP N2 C4 SING N N 29 0KP N3 H1 SING N N 30 0KP C4 H3 SING N N 31 0KP C4 H4 SING N N 32 0KP C4 H5 SING N N 33 0KP C6 H6 SING N N 34 0KP C7 H7 SING N N 35 0KP C8 H8 SING N N 36 0KP C9 H9 SING N N 37 0KP C10 H10 SING N N 38 0KP C12 H11 SING N N 39 0KP C13 H12 SING N N 40 0KP C14 H13 SING N N 41 0KP C16 H14 SING N N 42 0KP C17 H15 SING N N 43 0KP C18 H16 SING N N 44 0KP C20 H17 SING N N 45 0KP C21 H18 SING N N 46 0KP N1 H19 SING N N 47 # 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 0KP SMILES ACDLabs 12.01 "O=C3N(C(=[N@H])NC3(c2cc(c1cccnc1)ccc2)c4ccccc4)C" 0KP InChI InChI 1.03 "InChI=1S/C21H18N4O/c1-25-19(26)21(24-20(25)22,17-9-3-2-4-10-17)18-11-5-7-15(13-18)16-8-6-12-23-14-16/h2-14H,1H3,(H2,22,24)/t21-/m1/s1" 0KP InChIKey InChI 1.03 PNSQCPQDRVOKMA-OAQYLSRUSA-N 0KP SMILES_CANONICAL CACTVS 3.370 "CN1C(=N)N[C@](C1=O)(c2ccccc2)c3cccc(c3)c4cccnc4" 0KP SMILES CACTVS 3.370 "CN1C(=N)N[C](C1=O)(c2ccccc2)c3cccc(c3)c4cccnc4" 0KP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@](C(=O)N1C)(c2ccccc2)c3cccc(c3)c4cccnc4" 0KP SMILES "OpenEye OEToolkits" 1.7.6 "CN1C(=O)C(NC1=N)(c2ccccc2)c3cccc(c3)c4cccnc4" # 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 0KP "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,5R)-2-imino-3-methyl-5-phenyl-5-[3-(pyridin-3-yl)phenyl]imidazolidin-4-one" 0KP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5R)-2-azanylidene-3-methyl-5-phenyl-5-(3-pyridin-3-ylphenyl)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 0KP "Create component" 2012-02-06 RCSB #