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 
# 
