data_SK7
# 
_chem_comp.id                                    SK7 
_chem_comp.name                                  "6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-02-21 
_chem_comp.pdbx_modified_date                    2013-03-01 
_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                        226.229 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SK7 
_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        4JBX 
_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 
SK7 N1  N1  N 0 1 N N N 46.479 25.062 54.522 -0.862 1.256  -0.191 N1  SK7 1  
SK7 C6  C6  C 0 1 N N N 47.622 25.401 55.402 -0.290 2.604  -0.135 C6  SK7 2  
SK7 O1  O1  O 0 1 N N N 45.290 26.788 55.513 -2.899 2.055  0.144  O1  SK7 3  
SK7 O2  O2  O 0 1 N N N 43.129 24.395 52.307 -2.484 -2.338 -0.326 O2  SK7 4  
SK7 N2  N2  N 0 1 N N N 44.203 25.585 53.889 -2.740 -0.140 -0.086 N2  SK7 5  
SK7 C1  C1  C 0 1 N N N 45.321 25.870 54.691 -2.188 1.086  -0.039 C1  SK7 6  
SK7 C2  C2  C 0 1 N N N 44.175 24.542 52.944 -1.975 -1.231 -0.286 C2  SK7 7  
SK7 C3  C3  C 0 1 N N N 45.401 23.745 52.829 -0.584 -1.083 -0.460 C3  SK7 8  
SK7 C4  C4  C 0 1 N N N 45.315 22.662 51.816 0.289  -2.288 -0.698 C4  SK7 9  
SK7 C5  C5  C 0 1 N N N 46.509 24.008 53.593 -0.039 0.170  -0.404 C5  SK7 10 
SK7 C11 C11 C 0 1 N N N 47.745 23.192 53.493 1.409  0.357  -0.570 C11 SK7 11 
SK7 C12 C12 C 0 1 N N N 48.854 23.392 52.768 2.246  -0.041 0.385  C12 SK7 12 
SK7 C14 C14 C 0 1 N N N 49.985 22.385 52.793 1.705  -0.542 1.699  C14 SK7 13 
SK7 C13 C13 C 0 1 N N N 49.191 24.765 52.274 3.734  0.009  0.153  C13 SK7 14 
SK7 O4  O4  O 0 1 N N N 49.963 21.724 51.555 0.278  -0.472 1.685  O4  SK7 15 
SK7 O3  O3  O 0 1 N N N 50.156 25.332 53.122 3.994  0.516  -1.157 O3  SK7 16 
SK7 H1  H1  H 0 1 N N N 47.355 26.259 56.036 -1.094 3.337  -0.064 H1  SK7 17 
SK7 H2  H2  H 0 1 N N N 47.864 24.537 56.038 0.357  2.688  0.738  H2  SK7 18 
SK7 H3  H3  H 0 1 N N N 48.496 25.659 54.785 0.292  2.789  -1.038 H3  SK7 19 
SK7 H4  H4  H 0 1 N N N 43.386 26.152 53.995 -3.699 -0.240 0.026  H4  SK7 20 
SK7 H5  H5  H 0 1 N N N 46.266 22.110 51.787 -0.326 -3.187 -0.704 H5  SK7 21 
SK7 H6  H6  H 0 1 N N N 44.500 21.973 52.084 0.794  -2.186 -1.659 H6  SK7 22 
SK7 H7  H7  H 0 1 N N N 45.115 23.100 50.827 1.032  -2.361 0.096  H7  SK7 23 
SK7 H8  H8  H 0 1 N N N 47.751 22.298 54.099 1.795  0.818  -1.467 H8  SK7 24 
SK7 H11 H11 H 0 1 N N N 49.833 21.665 53.610 2.016  -1.576 1.850  H11 SK7 25 
SK7 H12 H12 H 0 1 N N N 50.948 22.899 52.931 2.091  0.075  2.510  H12 SK7 26 
SK7 H13 H13 H 0 1 N N N 49.591 24.701 51.251 4.195  0.662  0.894  H13 SK7 27 
SK7 H14 H14 H 0 1 N N N 48.286 25.390 52.276 4.150  -0.994 0.243  H14 SK7 28 
SK7 H15 H15 H 0 1 N N N 50.660 21.079 51.527 -0.136 -0.701 2.529  H15 SK7 29 
SK7 H16 H16 H 0 1 N N N 50.375 26.204 52.815 4.935  0.576  -1.376 H16 SK7 30 
# 
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 
SK7 O4  C14 SING N N 1  
SK7 C4  C3  SING N N 2  
SK7 C13 C12 SING N N 3  
SK7 C13 O3  SING N N 4  
SK7 O2  C2  DOUB N N 5  
SK7 C12 C14 SING N N 6  
SK7 C12 C11 DOUB N N 7  
SK7 C3  C2  SING N N 8  
SK7 C3  C5  DOUB N N 9  
SK7 C2  N2  SING N N 10 
SK7 C11 C5  SING N N 11 
SK7 C5  N1  SING N N 12 
SK7 N2  C1  SING N N 13 
SK7 N1  C1  SING N N 14 
SK7 N1  C6  SING N N 15 
SK7 C1  O1  DOUB N N 16 
SK7 C6  H1  SING N N 17 
SK7 C6  H2  SING N N 18 
SK7 C6  H3  SING N N 19 
SK7 N2  H4  SING N N 20 
SK7 C4  H5  SING N N 21 
SK7 C4  H6  SING N N 22 
SK7 C4  H7  SING N N 23 
SK7 C11 H8  SING N N 24 
SK7 C14 H11 SING N N 25 
SK7 C14 H12 SING N N 26 
SK7 C13 H13 SING N N 27 
SK7 C13 H14 SING N N 28 
SK7 O4  H15 SING N N 29 
SK7 O3  H16 SING N N 30 
# 
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 
SK7 SMILES           ACDLabs              12.01 "O=C1C(=C(\C=C(/CO)CO)N(C(=O)N1)C)C"                                                               
SK7 InChI            InChI                1.03  "InChI=1S/C10H14N2O4/c1-6-8(3-7(4-13)5-14)12(2)10(16)11-9(6)15/h3,13-14H,4-5H2,1-2H3,(H,11,15,16)" 
SK7 InChIKey         InChI                1.03  BIORUVJYBNBNNA-UHFFFAOYSA-N                                                                        
SK7 SMILES_CANONICAL CACTVS               3.370 "CN1C(=O)NC(=O)C(=C1C=C(CO)CO)C"                                                                   
SK7 SMILES           CACTVS               3.370 "CN1C(=O)NC(=O)C(=C1C=C(CO)CO)C"                                                                   
SK7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C(N(C(=O)NC1=O)C)C=C(CO)CO"                                                                   
SK7 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1=C(N(C(=O)NC1=O)C)C=C(CO)CO"                                                                   
# 
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 
SK7 "SYSTEMATIC NAME" ACDLabs              12.01 "6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione" 
SK7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[2-(hydroxymethyl)-3-oxidanyl-prop-1-enyl]-1,5-dimethyl-pyrimidine-2,4-dione"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SK7 "Create component" 2013-02-21 RCSB 
SK7 "Initial release"  2013-03-06 RCSB 
# 
