data_KRV
# 
_chem_comp.id                                    KRV 
_chem_comp.name                                  "3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-01-15 
_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                        325.362 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KRV 
_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        3LAL 
_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 
KRV C1   C1   C 0 1 N N N 6.636  11.773 16.636 1.767  2.416  -1.032 C1   KRV 1  
KRV C2   C2   C 0 1 N N N 6.190  10.334 16.255 2.615  3.368  -0.186 C2   KRV 2  
KRV N8   N8   N 0 1 N N N 7.853  12.233 15.829 1.998  1.037  -0.595 N8   KRV 3  
KRV C9   C9   C 0 1 N N N 7.607  12.729 14.595 3.083  0.379  -1.035 C9   KRV 4  
KRV N10  N10  N 0 1 N N N 8.639  13.169 13.817 3.341  -0.888 -0.665 N10  KRV 5  
KRV C11  C11  C 0 1 N N N 9.950  13.134 14.188 2.505  -1.540 0.170  C11  KRV 6  
KRV C12  C12  C 0 1 N N N 10.301 12.576 15.565 1.312  -0.842 0.664  C12  KRV 7  
KRV C13  C13  C 0 1 N N N 9.184  12.140 16.320 1.101  0.440  0.264  C13  KRV 8  
KRV C14  C14  C 0 1 N N N 9.326  11.557 17.712 -0.087 1.186  0.742  C14  KRV 9  
KRV O15  O15  O 0 1 N N N 9.099  10.341 17.773 0.051  2.131  1.493  O15  KRV 10 
KRV C16  C16  C 0 1 Y N N 9.678  12.299 18.993 -1.438 0.781  0.306  C16  KRV 11 
KRV C17  C17  C 0 1 Y N N 9.715  11.523 20.194 -1.592 -0.207 -0.668 C17  KRV 12 
KRV C18  C18  C 0 1 Y N N 10.011 12.112 21.440 -2.871 -0.582 -1.073 C18  KRV 13 
KRV C19  C19  C 0 1 N N N 10.003 11.253 22.604 -3.039 -1.595 -2.072 C19  KRV 14 
KRV N20  N20  N 0 1 N N N 9.989  10.535 23.519 -3.172 -2.399 -2.864 N20  KRV 15 
KRV C21  C21  C 0 1 Y N N 10.311 13.536 21.513 -3.990 0.031  -0.503 C21  KRV 16 
KRV C22  C22  C 0 1 Y N N 10.290 14.335 20.300 -3.830 1.008  0.460  C22  KRV 17 
KRV C23  C23  C 0 1 Y N N 9.975  13.704 19.048 -2.567 1.382  0.871  C23  KRV 18 
KRV C24  C24  C 0 1 N N N 10.602 15.837 20.313 -5.042 1.664  1.070  C24  KRV 19 
KRV C25  C25  C 0 1 N N N 11.766 12.507 16.027 0.349  -1.528 1.599  C25  KRV 20 
KRV C26  C26  C 0 1 N N N 12.318 13.948 16.225 -0.174 -2.808 0.942  C26  KRV 21 
KRV C27  C27  C 0 1 N N N 12.668 11.704 15.037 1.067  -1.881 2.903  C27  KRV 22 
KRV O28  O28  O 0 1 N N N 10.818 13.556 13.413 2.736  -2.686 0.506  O28  KRV 23 
KRV O29  O29  O 0 1 N N N 6.463  12.816 14.136 3.852  0.943  -1.789 O29  KRV 24 
KRV H1   H1   H 0 1 N N N 6.898  11.788 17.704 0.712  2.664  -0.911 H1   KRV 25 
KRV H1A  H1A  H 0 1 N N N 5.802  12.463 16.437 2.045  2.516  -2.081 H1A  KRV 26 
KRV H2   H2   H 0 1 N N N 5.316  10.049 16.859 2.443  4.394  -0.511 H2   KRV 27 
KRV H2A  H2A  H 0 1 N N N 5.924  10.303 15.188 2.337  3.267  0.863  H2A  KRV 28 
KRV H2B  H2B  H 0 1 N N N 7.014  9.632  16.448 3.670  3.120  -0.308 H2B  KRV 29 
KRV HN10 HN10 H 0 0 N N N 8.418  13.542 12.916 4.133  -1.336 -1.000 HN10 KRV 30 
KRV H17  H17  H 0 1 N N N 9.512  10.463 20.145 -0.724 -0.677 -1.106 H17  KRV 31 
KRV H21  H21  H 0 1 N N N 10.547 13.994 22.462 -4.982 -0.260 -0.816 H21  KRV 32 
KRV H23  H23  H 0 1 N N N 9.961  14.290 18.141 -2.450 2.144  1.628  H23  KRV 33 
KRV H24  H24  H 0 1 N N N 11.681 15.989 20.165 -5.355 1.103  1.951  H24  KRV 34 
KRV H24A H24A H 0 0 N N N 10.048 16.334 19.503 -4.795 2.686  1.359  H24A KRV 35 
KRV H24B H24B H 0 0 N N N 10.301 16.266 21.280 -5.853 1.679  0.342  H24B KRV 36 
KRV H25  H25  H 0 1 N N N 11.790 11.965 16.984 -0.486 -0.862 1.812  H25  KRV 37 
KRV H26  H26  H 0 1 N N N 13.366 13.898 16.555 0.644  -3.521 0.834  H26  KRV 38 
KRV H26A H26A H 0 0 N N N 12.260 14.497 15.273 -0.955 -3.243 1.566  H26A KRV 39 
KRV H26B H26B H 0 0 N N N 11.718 14.469 16.986 -0.582 -2.572 -0.040 H26B KRV 40 
KRV H27  H27  H 0 1 N N N 13.701 11.686 15.414 1.388  -0.965 3.400  H27  KRV 41 
KRV H27A H27A H 0 0 N N N 12.291 10.674 14.951 0.387  -2.429 3.555  H27A KRV 42 
KRV H27B H27B H 0 0 N N N 12.647 12.186 14.049 1.938  -2.499 2.683  H27B KRV 43 
# 
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 
KRV N8  C1   SING N N 1  
KRV C2  C1   SING N N 2  
KRV C1  H1   SING N N 3  
KRV C1  H1A  SING N N 4  
KRV C2  H2   SING N N 5  
KRV C2  H2A  SING N N 6  
KRV C2  H2B  SING N N 7  
KRV C9  N8   SING N N 8  
KRV N8  C13  SING N N 9  
KRV N10 C9   SING N N 10 
KRV O29 C9   DOUB N N 11 
KRV N10 C11  SING N N 12 
KRV N10 HN10 SING N N 13 
KRV O28 C11  DOUB N N 14 
KRV C11 C12  SING N N 15 
KRV C12 C25  SING N N 16 
KRV C12 C13  DOUB N N 17 
KRV C13 C14  SING N N 18 
KRV C14 O15  DOUB N N 19 
KRV C14 C16  SING N N 20 
KRV C16 C23  DOUB Y N 21 
KRV C16 C17  SING Y N 22 
KRV C17 C18  DOUB Y N 23 
KRV C17 H17  SING N N 24 
KRV C18 C21  SING Y N 25 
KRV C18 C19  SING N N 26 
KRV C19 N20  TRIP N N 27 
KRV C22 C21  DOUB Y N 28 
KRV C21 H21  SING N N 29 
KRV C23 C22  SING Y N 30 
KRV C22 C24  SING N N 31 
KRV C23 H23  SING N N 32 
KRV C24 H24  SING N N 33 
KRV C24 H24A SING N N 34 
KRV C24 H24B SING N N 35 
KRV C27 C25  SING N N 36 
KRV C25 C26  SING N N 37 
KRV C25 H25  SING N N 38 
KRV C26 H26  SING N N 39 
KRV C26 H26A SING N N 40 
KRV C26 H26B SING N N 41 
KRV C27 H27  SING N N 42 
KRV C27 H27A SING N N 43 
KRV C27 H27B SING N N 44 
# 
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 
KRV SMILES_CANONICAL CACTVS               3.352 "CCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C"                                                                           
KRV SMILES           CACTVS               3.352 "CCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C"                                                                           
KRV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C"                                                                           
KRV SMILES           "OpenEye OEToolkits" 1.7.0 "CCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C"                                                                           
KRV InChI            InChI                1.03  "InChI=1S/C18H19N3O3/c1-5-21-15(14(10(2)3)17(23)20-18(21)24)16(22)13-7-11(4)6-12(8-13)9-19/h6-8,10H,5H2,1-4H3,(H,20,23,24)" 
KRV InChIKey         InChI                1.03  AYPIJAMXGVYYRQ-UHFFFAOYSA-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 
KRV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-(3-ethyl-2,6-dioxo-5-propan-2-yl-pyrimidin-4-yl)carbonyl-5-methyl-benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KRV "Create component"     2010-01-15 RCSB 
KRV "Modify aromatic_flag" 2011-06-04 RCSB 
KRV "Modify descriptor"    2011-06-04 RCSB 
# 
