data_0KR # _chem_comp.id 0KR _chem_comp.name "(2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 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 344.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0KR _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 4DJY _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 0KR C1 C1 C 0 1 N N R 22.399 10.648 21.787 2.646 0.378 0.352 C1 0KR 1 0KR N1 N1 N 0 1 N N N 22.683 9.433 22.649 2.571 -1.070 0.605 N1 0KR 2 0KR C2 C2 C 0 1 N N N 22.852 9.847 23.906 3.298 -1.680 -0.387 C2 0KR 3 0KR N2 N2 N 0 1 N N N 22.890 11.262 24.019 3.831 -0.757 -1.252 N2 0KR 4 0KR C3 C3 C 0 1 N N N 22.610 11.822 22.794 3.497 0.498 -0.894 C3 0KR 5 0KR C4 C4 C 0 1 N N N 20.908 10.727 21.344 3.315 1.093 1.527 C4 0KR 6 0KR O1 O1 O 0 1 N N N 22.565 13.016 22.559 3.816 1.522 -1.459 O1 0KR 7 0KR C5 C5 C 0 1 Y N N 23.429 10.786 20.663 1.270 0.941 0.105 C5 0KR 8 0KR C6 C6 C 0 1 Y N N 24.793 10.757 20.962 0.160 0.132 0.240 C6 0KR 9 0KR C7 C7 C 0 1 Y N N 25.748 10.931 19.954 -1.111 0.654 0.013 C7 0KR 10 0KR C8 C8 C 0 1 Y N N 25.309 11.116 18.638 -1.255 1.992 -0.350 C8 0KR 11 0KR C9 C9 C 0 1 Y N N 23.959 11.155 18.340 -0.138 2.792 -0.482 C9 0KR 12 0KR C10 C10 C 0 1 Y N N 23.022 10.993 19.345 1.122 2.270 -0.250 C10 0KR 13 0KR N3 N3 N 0 1 N N N 23.056 9.072 24.975 3.461 -2.967 -0.493 N3 0KR 14 0KR C11 C11 C 0 1 N N N 23.146 12.047 25.232 4.657 -1.093 -2.415 C11 0KR 15 0KR C12 C12 C 0 1 N N N 19.785 10.229 22.214 4.698 0.600 1.959 C12 0KR 16 0KR C13 C13 C 0 1 N N N 20.158 9.485 20.965 3.475 0.310 2.832 C13 0KR 17 0KR C14 C14 C 0 1 Y N N 27.201 11.000 20.302 -2.309 -0.211 0.156 C14 0KR 18 0KR C15 C15 C 0 1 Y N N 27.729 10.192 21.314 -3.585 0.304 -0.070 C15 0KR 19 0KR C16 C16 C 0 1 Y N N 29.078 10.303 21.650 -4.679 -0.553 0.078 C16 0KR 20 0KR C17 C17 C 0 1 Y N N 29.854 11.229 20.947 -4.453 -1.881 0.443 C17 0KR 21 0KR C19 C19 C 0 1 Y N N 28.071 11.882 19.667 -2.173 -1.552 0.512 C19 0KR 22 0KR C21 C21 C 0 1 N N N 29.645 9.481 22.686 -6.011 -0.076 -0.142 C21 0KR 23 0KR N5 N5 N 0 1 Y N N 29.369 12.003 19.972 -3.230 -2.327 0.647 N5 0KR 24 0KR C22 C22 C 0 1 N N N 30.178 8.842 23.535 -7.103 0.315 -0.322 C22 0KR 25 0KR C23 C23 C 0 1 N N N 30.866 8.079 24.579 -8.473 0.806 -0.547 C23 0KR 26 0KR H1 H1 H 0 1 N N N 20.667 11.616 20.743 3.116 2.162 1.603 H1 0KR 27 0KR H2 H2 H 0 1 N N N 25.114 10.599 21.981 0.277 -0.904 0.521 H2 0KR 28 0KR H3 H3 H 0 1 N N N 26.034 11.230 17.845 -2.238 2.402 -0.528 H3 0KR 29 0KR H4 H4 H 0 1 N N N 23.636 11.312 17.322 -0.248 3.829 -0.763 H4 0KR 30 0KR H5 H5 H 0 1 N N N 21.969 11.027 19.108 1.993 2.899 -0.354 H5 0KR 31 0KR H6 H6 H 0 1 N N N 23.226 9.610 25.801 3.988 -3.331 -1.222 H6 0KR 32 0KR H8 H8 H 0 1 N N N 23.343 11.368 26.074 4.774 -2.175 -2.477 H8 0KR 33 0KR H9 H9 H 0 1 N N N 24.020 12.695 25.071 4.174 -0.727 -3.321 H9 0KR 34 0KR H10 H10 H 0 1 N N N 22.267 12.667 25.460 5.637 -0.627 -2.312 H10 0KR 35 0KR H11 H11 H 0 1 N N N 18.837 10.785 22.261 5.130 -0.234 1.406 H11 0KR 36 0KR H12 H12 H 0 1 N N N 20.004 9.794 23.200 5.408 1.344 2.319 H12 0KR 37 0KR H13 H13 H 0 1 N N N 19.482 9.495 20.097 3.380 0.863 3.766 H13 0KR 38 0KR H14 H14 H 0 1 N N N 20.649 8.503 21.036 3.103 -0.715 2.853 H14 0KR 39 0KR H15 H15 H 0 1 N N N 27.096 9.487 21.832 -3.724 1.337 -0.352 H15 0KR 40 0KR H16 H16 H 0 1 N N N 30.898 11.324 21.205 -5.292 -2.552 0.561 H16 0KR 41 0KR H17 H17 H 0 1 N N N 27.675 12.507 18.880 -1.189 -1.959 0.689 H17 0KR 42 0KR H18 H18 H 0 1 N N N 30.228 7.245 24.905 -9.181 -0.007 -0.384 H18 0KR 43 0KR H19 H19 H 0 1 N N N 31.812 7.683 24.181 -8.686 1.619 0.146 H19 0KR 44 0KR H20 H20 H 0 1 N N N 31.076 8.736 25.436 -8.565 1.167 -1.571 H20 0KR 45 0KR H21 H21 H 0 1 N N N 22.735 8.486 22.331 2.100 -1.508 1.332 H21 0KR 46 # 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 0KR C9 C8 DOUB Y N 1 0KR C9 C10 SING Y N 2 0KR C8 C7 SING Y N 3 0KR C10 C5 DOUB Y N 4 0KR C19 N5 DOUB Y N 5 0KR C19 C14 SING Y N 6 0KR C7 C14 SING N N 7 0KR C7 C6 DOUB Y N 8 0KR N5 C17 SING Y N 9 0KR C14 C15 DOUB Y N 10 0KR C5 C6 SING Y N 11 0KR C5 C1 SING N N 12 0KR C17 C16 DOUB Y N 13 0KR C13 C4 SING N N 14 0KR C13 C12 SING N N 15 0KR C15 C16 SING Y N 16 0KR C4 C1 SING N N 17 0KR C4 C12 SING N N 18 0KR C16 C21 SING N N 19 0KR C1 N1 SING N N 20 0KR C1 C3 SING N N 21 0KR O1 C3 DOUB N N 22 0KR N1 C2 SING N N 23 0KR C21 C22 TRIP N N 24 0KR C3 N2 SING N N 25 0KR C22 C23 SING N N 26 0KR C2 N2 SING N N 27 0KR C2 N3 DOUB N N 28 0KR N2 C11 SING N N 29 0KR C4 H1 SING N N 30 0KR C6 H2 SING N N 31 0KR C8 H3 SING N N 32 0KR C9 H4 SING N N 33 0KR C10 H5 SING N N 34 0KR N3 H6 SING N N 35 0KR C11 H8 SING N N 36 0KR C11 H9 SING N N 37 0KR C11 H10 SING N N 38 0KR C12 H11 SING N N 39 0KR C12 H12 SING N N 40 0KR C13 H13 SING N N 41 0KR C13 H14 SING N N 42 0KR C15 H15 SING N N 43 0KR C17 H16 SING N N 44 0KR C19 H17 SING N N 45 0KR C23 H18 SING N N 46 0KR C23 H19 SING N N 47 0KR C23 H20 SING N N 48 0KR N1 H21 SING N N 49 # 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 0KR SMILES ACDLabs 12.01 "O=C1N(C(=[N@H])NC1(c3cccc(c2cc(C#CC)cnc2)c3)C4CC4)C" 0KR InChI InChI 1.03 "InChI=1S/C21H20N4O/c1-3-5-14-10-16(13-23-12-14)15-6-4-7-18(11-15)21(17-8-9-17)19(26)25(2)20(22)24-21/h4,6-7,10-13,17H,8-9H2,1-2H3,(H2,22,24)/t21-/m1/s1" 0KR InChIKey InChI 1.03 HORHMTMHXZJNQJ-OAQYLSRUSA-N 0KR SMILES_CANONICAL CACTVS 3.370 "CC#Cc1cncc(c1)c2cccc(c2)[C@]3(NC(=N)N(C)C3=O)C4CC4" 0KR SMILES CACTVS 3.370 "CC#Cc1cncc(c1)c2cccc(c2)[C]3(NC(=N)N(C)C3=O)C4CC4" 0KR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@@](C(=O)N1C)(c2cccc(c2)c3cc(cnc3)C#CC)C4CC4" 0KR SMILES "OpenEye OEToolkits" 1.7.6 "CC#Cc1cc(cnc1)c2cccc(c2)C3(C(=O)N(C(=N)N3)C)C4CC4" # 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 0KR "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one" 0KR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5R)-2-azanylidene-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynylpyridin-3-yl)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 0KR "Create component" 2012-02-06 RCSB #