data_JCL
# 
_chem_comp.id                                    JCL 
_chem_comp.name                                  "4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H12 Cl N2 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-12-09 
_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                        298.617 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JCL 
_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        2C97 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
JCL N3   N3   N  0 1 Y N N -24.053 -0.747 6.679  -4.162 -1.632 0.211  N3   JCL 1  
JCL N1   N1   N  0 1 Y N N -23.545 -2.542 5.240  -4.345 0.665  0.627  N1   JCL 2  
JCL C6   C6   C  0 1 Y N N -22.809 -1.738 4.486  -3.164 0.902  -0.025 C6   JCL 3  
JCL CL   CL   CL 0 0 N N N -22.060 -2.461 3.087  -2.552 2.521  -0.161 CL   JCL 4  
JCL C5   C5   C  0 1 Y N N -22.612 -0.303 4.773  -2.477 -0.133 -0.562 C5   JCL 5  
JCL C7   C7   C  0 1 N N N -21.808 0.635  3.889  -1.176 0.107  -1.284 C7   JCL 6  
JCL C2   C2   C  0 1 Y N N -24.154 -2.054 6.317  -4.826 -0.587 0.737  C2   JCL 7  
JCL C4   C4   C  0 1 Y N N -23.331 0.170  5.980  -2.999 -1.441 -0.443 C4   JCL 8  
JCL O1   O1   O  0 1 N N N -24.816 -2.871 6.985  -5.877 -0.776 1.319  O1   JCL 9  
JCL O2   O2   O  0 1 N N N -23.249 1.384  6.331  -2.398 -2.387 -0.919 O2   JCL 10 
JCL C8   C8   C  0 1 N N N -20.348 0.274  3.593  -0.010 -0.101 -0.315 C8   JCL 11 
JCL C9   C9   C  0 1 N N N -19.643 1.565  3.177  1.311  0.143  -1.048 C9   JCL 12 
JCL C10  C10  C  0 1 N N N -19.362 1.674  1.706  2.477  -0.065 -0.079 C10  JCL 13 
JCL O27  O27  O  0 1 N N N -19.717 2.858  0.933  3.711  0.162  -0.764 O27  JCL 14 
JCL P    P    P  0 1 N N N -18.735 4.107  0.596  4.889  -0.073 0.309  P    JCL 15 
JCL O1P  O1P  O  0 1 N N N -19.654 5.271  0.905  6.306  0.295  -0.360 O1P  JCL 16 
JCL O2P  O2P  O  0 1 N N N -17.560 3.909  1.527  4.896  -1.616 0.768  O2P  JCL 17 
JCL O3P  O3P  O  0 1 N N N -18.397 4.061  -0.876 4.661  0.791  1.489  O3P  JCL 18 
JCL H3   H3   H  0 1 N N N -24.534 -0.444 7.502  -4.524 -2.528 0.299  H3   JCL 19 
JCL H1   H1   H  0 1 N N N -23.642 -3.508 5.001  -4.838 1.405  1.013  H1   JCL 20 
JCL H7C1 1H7C H  0 0 N N N -21.753 1.575  4.457  -1.154 1.129  -1.664 H7C1 JCL 21 
JCL H7C2 2H7C H  0 0 N N N -22.326 0.677  2.919  -1.087 -0.592 -2.115 H7C2 JCL 22 
JCL H8C1 1H8C H  0 0 N N N -20.286 -0.480 2.795  -0.031 -1.122 0.065  H8C1 JCL 23 
JCL H8C2 2H8C H  0 0 N N N -19.871 -0.150 4.489  -0.098 0.598  0.516  H8C2 JCL 24 
JCL H9C1 1H9C H  0 0 N N N -18.668 1.571  3.686  1.333  1.164  -1.428 H9C1 JCL 25 
JCL H9C2 2H9C H  0 0 N N N -20.290 2.408  3.460  1.400  -0.556 -1.879 H9C2 JCL 26 
JCL H101 1H10 H  0 0 N N N -20.024 0.906  1.280  2.456  -1.087 0.301  H101 JCL 27 
JCL H102 2H10 H  0 0 N N N -18.271 1.577  1.609  2.389  0.634  0.752  H102 JCL 28 
JCL H1P  H1P  H  0 1 N N N -19.846 5.285  1.835  6.982  0.141  0.314  H1P  JCL 29 
JCL H2P  H2P  H  0 1 N N N -16.757 3.867  1.020  5.047  -2.144 -0.028 H2P  JCL 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 
JCL N3  C2   SING Y N 1  
JCL N3  C4   SING Y N 2  
JCL N3  H3   SING N N 3  
JCL N1  C6   SING Y N 4  
JCL N1  C2   SING Y N 5  
JCL N1  H1   SING N N 6  
JCL C6  CL   SING N N 7  
JCL C6  C5   DOUB Y N 8  
JCL C5  C7   SING N N 9  
JCL C5  C4   SING Y N 10 
JCL C7  C8   SING N N 11 
JCL C7  H7C1 SING N N 12 
JCL C7  H7C2 SING N N 13 
JCL C2  O1   DOUB N N 14 
JCL C4  O2   DOUB N N 15 
JCL C8  C9   SING N N 16 
JCL C8  H8C1 SING N N 17 
JCL C8  H8C2 SING N N 18 
JCL C9  C10  SING N N 19 
JCL C9  H9C1 SING N N 20 
JCL C9  H9C2 SING N N 21 
JCL C10 O27  SING N N 22 
JCL C10 H101 SING N N 23 
JCL C10 H102 SING N N 24 
JCL O27 P    SING N N 25 
JCL P   O1P  SING N N 26 
JCL P   O2P  SING N N 27 
JCL P   O3P  DOUB N N 28 
JCL O1P H1P  SING N N 29 
JCL O2P H2P  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 
JCL SMILES           ACDLabs              10.04 "ClC1=C(C(=O)NC(=O)N1)CCCCOP(=O)(O)O"                                                                        
JCL SMILES_CANONICAL CACTVS               3.341 "O[P](O)(=O)OCCCCC1=C(Cl)NC(=O)NC1=O"                                                                        
JCL SMILES           CACTVS               3.341 "O[P](O)(=O)OCCCCC1=C(Cl)NC(=O)NC1=O"                                                                        
JCL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCOP(=O)(O)O)CC1=C(NC(=O)NC1=O)Cl"                                                                        
JCL SMILES           "OpenEye OEToolkits" 1.5.0 "C(CCOP(=O)(O)O)CC1=C(NC(=O)NC1=O)Cl"                                                                        
JCL InChI            InChI                1.03  "InChI=1S/C8H12ClN2O6P/c9-6-5(7(12)11-8(13)10-6)3-1-2-4-17-18(14,15)16/h1-4H2,(H2,14,15,16)(H2,10,11,12,13)" 
JCL InChIKey         InChI                1.03  DAUATIBSDSXXHA-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 
JCL "SYSTEMATIC NAME" ACDLabs              10.04 "4-(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butyl dihydrogen phosphate" 
JCL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(4-chloro-2,6-dioxo-3H-pyrimidin-5-yl)butyl dihydrogen phosphate"                
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JCL "Create component"  2005-12-09 EBI  
JCL "Modify descriptor" 2011-06-04 RCSB 
# 
