data_RDL
# 
_chem_comp.id                                    RDL 
_chem_comp.name                                  6,7-DIOXO-5H-8-RIBITYLAMINOLUMAZINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 N4 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-02-04 
_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                        330.251 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RDL 
_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        1NQU 
_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 
RDL O15  O15  O 0 1 N N N 137.561 10.686 142.202 0.755  -1.016 6.282  O15  RDL 1  
RDL C15  C15  C 0 1 N N N 137.481 11.313 143.472 0.641  0.051  5.340  C15  RDL 2  
RDL C14  C14  C 0 1 N N R 138.887 11.480 144.072 0.273  -0.515 3.968  C14  RDL 3  
RDL O14  O14  O 0 1 N N N 139.486 10.189 144.279 -0.973 -1.207 4.057  O14  RDL 4  
RDL C13  C13  C 0 1 N N S 139.801 12.277 143.156 0.150  0.628  2.959  C13  RDL 5  
RDL O13  O13  O 0 1 N N N 139.236 13.586 142.971 1.397  1.321  2.870  O13  RDL 6  
RDL C12  C12  C 0 1 N N S 141.243 12.371 143.657 -0.217 0.061  1.587  C12  RDL 7  
RDL O12  O12  O 0 1 N N N 142.090 13.022 142.723 -1.464 -0.630 1.676  O12  RDL 8  
RDL C11  C11  C 0 1 N N N 141.331 13.188 144.896 -0.339 1.205  0.578  C11  RDL 9  
RDL N9   N9   N 0 1 Y N N 142.537 13.105 145.696 -0.692 0.662  -0.735 N9   RDL 10 
RDL C8   C8   C 0 1 Y N N 142.539 12.279 146.733 -1.988 0.521  -1.077 C8   RDL 11 
RDL O8   O8   O 0 1 N N N 141.570 11.520 146.953 -2.867 0.842  -0.301 O8   RDL 12 
RDL C7   C7   C 0 1 Y N N 143.688 12.271 147.659 -2.331 -0.032 -2.417 C7   RDL 13 
RDL O7   O7   O 0 1 N N N 143.662 11.496 148.656 -3.491 -0.170 -2.751 O7   RDL 14 
RDL C10  C10  C 0 1 Y N N 143.563 13.928 145.442 0.298  0.306  -1.613 C10  RDL 15 
RDL C5   C5   C 0 1 Y N N 144.690 13.915 146.352 -0.005 -0.212 -2.853 C5   RDL 16 
RDL N6   N6   N 0 1 Y N N 144.722 13.076 147.417 -1.330 -0.378 -3.255 N6   RDL 17 
RDL C4   C4   C 0 1 Y N N 145.772 14.826 146.077 1.050  -0.571 -3.724 C4   RDL 18 
RDL O4   O4   O 0 1 N N N 146.780 14.844 146.834 0.810  -1.033 -4.826 O4   RDL 19 
RDL N3   N3   N 0 1 Y N N 145.680 15.620 144.997 2.325  -0.410 -3.317 N3   RDL 20 
RDL C2   C2   C 0 1 Y N N 144.614 15.564 144.154 2.600  0.098  -2.103 C2   RDL 21 
RDL N1   N1   N 0 1 Y N N 143.600 14.750 144.376 1.620  0.454  -1.254 N1   RDL 22 
RDL O2   O2   O 0 1 N N N 144.601 16.301 143.153 3.760  0.237  -1.765 O2   RDL 23 
RDL H15O OH15 H 0 0 N N N 136.692 10.582 141.831 0.987  -0.617 7.131  H15O RDL 24 
RDL H151 1H15 H 0 0 N N N 136.930 12.281 143.424 -0.135 0.742  5.668  H151 RDL 25 
RDL H152 2H15 H 0 0 N N N 136.795 10.768 144.162 1.592  0.579  5.272  H152 RDL 26 
RDL H141 1H14 H 0 0 N N N 138.769 12.027 145.036 1.050  -1.206 3.640  H141 RDL 27 
RDL H14O OH14 H 0 0 N N N 140.354 10.292 144.649 -1.631 -0.562 4.349  H14O RDL 28 
RDL H131 1H13 H 0 0 N N N 139.863 11.734 142.184 -0.626 1.319  3.287  H131 RDL 29 
RDL H13O OH13 H 0 0 N N N 139.807 14.084 142.398 2.055  0.675  2.578  H13O RDL 30 
RDL H121 1H12 H 0 0 N N N 141.562 11.316 143.826 0.559  -0.629 1.259  H121 RDL 31 
RDL H12O OH12 H 0 0 N N N 142.985 13.080 143.034 -2.121 0.015  1.968  H12O RDL 32 
RDL H111 1H11 H 0 0 N N N 141.139 14.256 144.639 -1.116 1.896  0.906  H111 RDL 33 
RDL H112 2H11 H 0 0 N N N 140.451 12.961 145.542 0.611  1.733  0.510  H112 RDL 34 
RDL HN6  HN6  H 0 1 N N N 145.529 13.050 148.040 -1.531 -0.740 -4.131 HN6  RDL 35 
RDL HN3  HN3  H 0 1 N N N 146.435 16.279 144.813 3.053  -0.659 -3.909 HN3  RDL 36 
RDL HN1  HN1  H 0 1 N N N 142.828 14.756 143.709 1.845  0.818  -0.384 HN1  RDL 37 
# 
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 
RDL O15 C15  SING N N 1  
RDL O15 H15O SING N N 2  
RDL C15 C14  SING N N 3  
RDL C15 H151 SING N N 4  
RDL C15 H152 SING N N 5  
RDL C14 O14  SING N N 6  
RDL C14 C13  SING N N 7  
RDL C14 H141 SING N N 8  
RDL O14 H14O SING N N 9  
RDL C13 O13  SING N N 10 
RDL C13 C12  SING N N 11 
RDL C13 H131 SING N N 12 
RDL O13 H13O SING N N 13 
RDL C12 O12  SING N N 14 
RDL C12 C11  SING N N 15 
RDL C12 H121 SING N N 16 
RDL O12 H12O SING N N 17 
RDL C11 N9   SING N N 18 
RDL C11 H111 SING N N 19 
RDL C11 H112 SING N N 20 
RDL N9  C8   SING Y N 21 
RDL N9  C10  SING Y N 22 
RDL C8  O8   DOUB N N 23 
RDL C8  C7   SING Y N 24 
RDL C7  O7   DOUB N N 25 
RDL C7  N6   SING Y N 26 
RDL C10 C5   DOUB Y N 27 
RDL C10 N1   SING Y N 28 
RDL C5  N6   SING Y N 29 
RDL C5  C4   SING Y N 30 
RDL N6  HN6  SING N N 31 
RDL C4  O4   DOUB N N 32 
RDL C4  N3   SING Y N 33 
RDL N3  C2   SING Y N 34 
RDL N3  HN3  SING N N 35 
RDL C2  N1   SING Y N 36 
RDL C2  O2   DOUB N N 37 
RDL N1  HN1  SING N N 38 
# 
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 
RDL SMILES           ACDLabs              10.04 O=C1NC2=C(C(=O)N1)NC(=O)C(=O)N2CC(O)C(O)C(O)CO                                                                                                               
RDL InChI            InChI                1.02b InChI=1/C11H14N4O8/c16-2-4(18)6(19)3(17)1-15-7-5(12-9(21)10(15)22)8(20)14-11(23)13-7/h3-4,6,16-19H,1-2H2,(H,12,21)(H2,13,14,20,23)/t3-,4+,6-/m0/s1/f/h12-14H 
RDL InChIKey         InChI                1.02b MIBROOURCUHKMD-VSVSQPNGDD                                                                                                                                    
RDL SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C(=O)C(=O)NC2=C1NC(=O)NC2=O                                                                                                  
RDL SMILES           CACTVS               3.341 OC[CH](O)[CH](O)[CH](O)CN1C(=O)C(=O)NC2=C1NC(=O)NC2=O                                                                                                        
RDL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]([C@@H]([C@@H](CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC(=O)C1=O                                                                                              
RDL SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC(=O)C1=O                                                                                                             
# 
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 
RDL "SYSTEMATIC NAME" ACDLabs              10.04 1-deoxy-1-(2,4,6,7-tetraoxo-1,3,4,5,6,7-hexahydropteridin-8(2H)-yl)-D-ribitol  
RDL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,5-dihydropteridine-2,4,6,7-tetrone 
# 
