data_MKC
# 
_chem_comp.id                                    MKC 
_chem_comp.name                                  "6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H22 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        302.368 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MKC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1RT1 
_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 
MKC C1   C1   C 0 1 Y N N -1.083 -33.726 26.773 1.645  0.707  -1.048 C1   MKC 1  
MKC C2   C2   C 0 1 Y N N -1.574 -33.107 27.914 1.259  0.708  -2.376 C2   MKC 2  
MKC C3   C3   C 0 1 Y N N -0.797 -32.196 28.614 1.914  -0.098 -3.287 C3   MKC 3  
MKC C4   C4   C 0 1 Y N N 0.488  -31.887 28.179 2.955  -0.906 -2.871 C4   MKC 4  
MKC C5   C5   C 0 1 Y N N 0.987  -32.487 27.045 3.342  -0.907 -1.544 C5   MKC 5  
MKC C6   C6   C 0 1 Y N N 0.204  -33.402 26.341 2.690  -0.096 -0.634 C6   MKC 6  
MKC C7   C7   C 0 1 N N N -1.847 -34.886 24.622 -0.117 0.781  0.666  C7   MKC 7  
MKC N8   N8   N 0 1 N N N -2.680 -34.017 23.950 -1.381 0.681  0.151  N8   MKC 8  
MKC C9   C9   C 0 1 N N N -2.833 -34.057 22.571 -2.325 -0.035 0.786  C9   MKC 9  
MKC O9   O9   O 0 1 N N N -3.627 -33.334 21.968 -3.440 -0.116 0.308  O9   MKC 10 
MKC N10  N10  N 0 1 N N N -2.084 -34.997 21.911 -2.052 -0.665 1.944  N10  MKC 11 
MKC C11  C11  C 0 1 N N N -1.204 -35.894 22.496 -0.821 -0.587 2.487  C11  MKC 12 
MKC O11  O11  O 0 1 N N N -0.547 -36.670 21.810 -0.573 -1.157 3.534  O11  MKC 13 
MKC C12  C12  C 0 1 N N N -1.119 -35.815 23.921 0.181  0.164  1.828  C12  MKC 14 
MKC C13  C13  C 0 1 N N N -1.856 -34.852 26.139 0.932  1.587  -0.055 C13  MKC 15 
MKC C14  C14  C 0 1 N N N -0.214 -36.877 24.521 1.566  0.268  2.414  C14  MKC 16 
MKC C15  C15  C 0 1 N N N -0.937 -38.087 25.073 1.497  0.995  3.759  C15  MKC 17 
MKC C16  C16  C 0 1 N N N 0.891  -36.369 25.402 2.138  -1.134 2.622  C16  MKC 18 
MKC C17  C17  C 0 1 N N N -3.351 -32.919 24.674 -1.707 1.356  -1.107 C17  MKC 19 
MKC O17  O17  O 0 1 N N N -4.493 -33.378 25.396 -1.390 0.497  -2.204 O17  MKC 20 
MKC C18  C18  C 0 1 N N N -5.705 -33.516 24.638 -2.460 -0.442 -2.315 C18  MKC 21 
MKC C19  C19  C 0 1 N N N -6.836 -34.214 25.300 -2.251 -1.309 -3.559 C19  MKC 22 
MKC H2   H2   H 0 1 N N N -2.592 -33.341 28.268 0.445  1.340  -2.700 H2   MKC 23 
MKC H3   H3   H 0 1 N N N -1.202 -31.715 29.520 1.611  -0.097 -4.324 H3   MKC 24 
MKC H4   H4   H 0 1 N N N 1.111  -31.165 28.733 3.466  -1.537 -3.583 H4   MKC 25 
MKC H5   H5   H 0 1 N N N 2.005  -32.236 26.703 4.156  -1.539 -1.219 H5   MKC 26 
MKC H6   H6   H 0 1 N N N 0.608  -33.875 25.430 2.993  -0.097 0.402  H6   MKC 27 
MKC HN1  HN1  H 0 1 N N N -2.190 -35.032 20.897 -2.745 -1.178 2.390  HN1  MKC 28 
MKC H131 1H13 H 0 0 N N N -1.503 -35.829 26.543 0.457  2.416  -0.579 H131 MKC 29 
MKC H132 2H13 H 0 0 N N N -2.906 -34.849 26.512 1.650  1.977  0.666  H132 MKC 30 
MKC H14  H14  H 0 1 N N N 0.329  -37.260 23.625 2.208  0.825  1.732  H14  MKC 31 
MKC H151 1H15 H 0 0 N N N -0.272 -38.866 25.513 2.499  1.071  4.182  H151 MKC 32 
MKC H152 2H15 H 0 0 N N N -1.707 -37.771 25.814 1.090  1.995  3.610  H152 MKC 33 
MKC H153 3H15 H 0 0 N N N -1.593 -38.535 24.291 0.855  0.438  4.441  H153 MKC 34 
MKC H161 1H16 H 0 0 N N N 1.555  -37.148 25.842 1.496  -1.691 3.304  H161 MKC 35 
MKC H162 2H16 H 0 0 N N N 1.501  -35.616 24.850 2.187  -1.653 1.664  H162 MKC 36 
MKC H163 3H16 H 0 0 N N N 0.468  -35.728 26.210 3.140  -1.059 3.046  H163 MKC 37 
MKC H171 1H17 H 0 0 N N N -2.639 -32.379 25.341 -1.128 2.276  -1.187 H171 MKC 38 
MKC H172 2H17 H 0 0 N N N -3.615 -32.082 23.986 -2.771 1.593  -1.127 H172 MKC 39 
MKC H181 1H18 H 0 0 N N N -6.040 -32.512 24.286 -3.407 0.091  -2.400 H181 MKC 40 
MKC H182 2H18 H 0 0 N N N -5.480 -34.010 23.664 -2.480 -1.077 -1.429 H182 MKC 41 
MKC H191 1H19 H 0 0 N N N -7.777 -34.321 24.711 -3.067 -2.026 -3.643 H191 MKC 42 
MKC H192 2H19 H 0 0 N N N -6.500 -35.217 25.651 -2.231 -0.675 -4.445 H192 MKC 43 
MKC H193 3H19 H 0 0 N N N -7.060 -33.719 26.273 -1.305 -1.844 -3.474 H193 MKC 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 
MKC C1  C2   DOUB Y N 1  
MKC C1  C6   SING Y N 2  
MKC C1  C13  SING N N 3  
MKC C2  C3   SING Y N 4  
MKC C2  H2   SING N N 5  
MKC C3  C4   DOUB Y N 6  
MKC C3  H3   SING N N 7  
MKC C4  C5   SING Y N 8  
MKC C4  H4   SING N N 9  
MKC C5  C6   DOUB Y N 10 
MKC C5  H5   SING N N 11 
MKC C6  H6   SING N N 12 
MKC C7  N8   SING N N 13 
MKC C7  C12  DOUB N N 14 
MKC C7  C13  SING N N 15 
MKC N8  C9   SING N N 16 
MKC N8  C17  SING N N 17 
MKC C9  O9   DOUB N N 18 
MKC C9  N10  SING N N 19 
MKC N10 C11  SING N N 20 
MKC N10 HN1  SING N N 21 
MKC C11 O11  DOUB N N 22 
MKC C11 C12  SING N N 23 
MKC C12 C14  SING N N 24 
MKC C13 H131 SING N N 25 
MKC C13 H132 SING N N 26 
MKC C14 C15  SING N N 27 
MKC C14 C16  SING N N 28 
MKC C14 H14  SING N N 29 
MKC C15 H151 SING N N 30 
MKC C15 H152 SING N N 31 
MKC C15 H153 SING N N 32 
MKC C16 H161 SING N N 33 
MKC C16 H162 SING N N 34 
MKC C16 H163 SING N N 35 
MKC C17 O17  SING N N 36 
MKC C17 H171 SING N N 37 
MKC C17 H172 SING N N 38 
MKC O17 C18  SING N N 39 
MKC C18 C19  SING N N 40 
MKC C18 H181 SING N N 41 
MKC C18 H182 SING N N 42 
MKC C19 H191 SING N N 43 
MKC C19 H192 SING N N 44 
MKC C19 H193 SING N N 45 
# 
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 
MKC SMILES           ACDLabs              10.04 O=C1C(=C(N(C(=O)N1)COCC)Cc2ccccc2)C(C)C                                                                                         
MKC InChI            InChI                1.02b InChI=1/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)/f/h18H 
MKC InChIKey         InChI                1.02b MLILORUFDVLTSP-GPQMBLKYCF                                                                                                       
MKC SMILES_CANONICAL CACTVS               3.341 CCOCN1C(=O)NC(=O)C(=C1Cc2ccccc2)C(C)C                                                                                           
MKC SMILES           CACTVS               3.341 CCOCN1C(=O)NC(=O)C(=C1Cc2ccccc2)C(C)C                                                                                           
MKC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOCN1C(=C(C(=O)NC1=O)C(C)C)Cc2ccccc2                                                                                           
MKC SMILES           "OpenEye OEToolkits" 1.5.0 CCOCN1C(=C(C(=O)NC1=O)C(C)C)Cc2ccccc2                                                                                           
# 
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 
MKC "SYSTEMATIC NAME" ACDLabs              10.04 6-benzyl-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione 
MKC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(ethoxymethyl)-6-(phenylmethyl)-5-propan-2-yl-pyrimidine-2,4-dione   
# 
