data_1XL
# 
_chem_comp.id                                    1XL 
_chem_comp.name                                  "1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-arabinitol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 N4 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-07-29 
_chem_comp.pdbx_modified_date                    2013-10-11 
_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                        328.278 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1XL 
_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        4LCC 
_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 
1XL OAD OAD O 0 1 N N N -13.939 4.327  44.173 -6.523 -0.075 -0.899 OAD 1XL 1  
1XL CAJ CAJ C 0 1 N N N -14.698 4.967  43.132 -5.577 0.199  0.137  CAJ 1XL 2  
1XL CAT CAT C 0 1 N N R -13.851 4.866  41.875 -4.168 0.240  -0.457 CAT 1XL 3  
1XL OAE OAE O 0 1 N N N -13.849 3.464  41.602 -4.065 1.339  -1.364 OAE 1XL 4  
1XL CAV CAV C 0 1 N N S -14.419 5.515  40.604 -3.145 0.410  0.668  CAV 1XL 5  
1XL OAG OAG O 0 1 N N N -13.403 5.269  39.650 -3.248 -0.690 1.575  OAG 1XL 6  
1XL CAU CAU C 0 1 N N R -15.668 4.843  40.019 -1.735 0.450  0.074  CAU 1XL 7  
1XL OAF OAF O 0 1 N N N -15.407 3.491  39.646 -1.520 -0.717 -0.721 OAF 1XL 8  
1XL CAK CAK C 0 1 N N N -16.264 5.575  38.790 -0.706 0.494  1.205  CAK 1XL 9  
1XL N8  N8  N 0 1 N N N -17.026 6.806  39.111 0.635  0.654  0.639  N8  1XL 10 
1XL C7  C7  C 0 1 N N N -16.657 7.941  39.849 1.151  1.882  0.431  C7  1XL 11 
1XL C8A C8A C 0 1 N N N -18.269 6.710  38.623 1.387  -0.438 0.318  C8A 1XL 12 
1XL N1  N1  N 0 1 N N N -18.594 5.561  37.893 0.941  -1.673 0.501  N1  1XL 13 
1XL C2  C2  C 0 1 N N N -19.874 5.404  37.366 1.675  -2.735 0.186  C2  1XL 14 
1XL O2  O2  O 0 1 N N N -20.136 4.399  36.704 1.205  -3.843 0.380  O2  1XL 15 
1XL N3  N3  N 0 1 N N N -20.829 6.408  37.563 2.909  -2.648 -0.335 N3  1XL 16 
1XL C4  C4  C 0 1 N N N -20.494 7.561  38.288 3.475  -1.441 -0.569 C4  1XL 17 
1XL O4  O4  O 0 1 N N N -21.348 8.421  38.493 4.593  -1.347 -1.041 O4  1XL 18 
1XL C4A C4A C 0 1 N N N -19.210 7.705  38.805 2.684  -0.243 -0.229 C4A 1XL 19 
1XL N5  N5  N 0 1 N N N -18.879 8.790  39.502 3.148  0.977  -0.422 N5  1XL 20 
1XL C6  C6  C 0 1 N N N -17.646 8.919  40.011 2.413  2.029  -0.101 C6  1XL 21 
1XL CAI CAI C 0 1 N N N -17.406 10.081 40.696 2.967  3.413  -0.324 CAI 1XL 22 
1XL OAC OAC O 0 1 N N N -18.438 11.008 40.349 4.098  3.616  0.525  OAC 1XL 23 
1XL H1  H1  H 0 1 N N N -14.426 4.362  44.988 -7.439 -0.116 -0.594 H1  1XL 24 
1XL H2  H2  H 0 1 N N N -14.882 6.021  43.386 -5.807 1.162  0.593  H2  1XL 25 
1XL H3  H3  H 0 1 N N N -15.659 4.452  42.988 -5.630 -0.583 0.893  H3  1XL 26 
1XL H4  H4  H 0 1 N N N -12.836 5.242  42.069 -3.971 -0.690 -0.990 H4  1XL 27 
1XL H5  H5  H 0 1 N N N -13.506 2.995  42.354 -4.228 2.201  -0.958 H5  1XL 28 
1XL H6  H6  H 0 1 N N N -14.595 6.589  40.763 -3.342 1.340  1.201  H6  1XL 29 
1XL H7  H7  H 0 1 N N N -12.589 5.660  39.946 -3.085 -1.552 1.168  H7  1XL 30 
1XL H8  H8  H 0 1 N N N -16.439 4.848  40.803 -1.629 1.339  -0.549 H8  1XL 31 
1XL H9  H9  H 0 1 N N N -15.040 3.023  40.387 -1.599 -1.547 -0.231 H9  1XL 32 
1XL H10 H10 H 0 1 N N N -16.940 4.879  38.271 -0.925 1.336  1.863  H10 1XL 33 
1XL H11 H11 H 0 1 N N N -15.436 5.850  38.120 -0.753 -0.434 1.775  H11 1XL 34 
1XL H12 H12 H 0 1 N N N -15.668 8.054  40.268 0.571  2.757  0.684  H12 1XL 35 
1XL H14 H14 H 0 1 N N N -21.750 6.303  37.187 3.400  -3.458 -0.546 H14 1XL 36 
1XL H15 H15 H 0 1 N N N -17.423 9.889  41.779 3.270  3.520  -1.366 H15 1XL 37 
1XL H16 H16 H 0 1 N N N -16.425 10.488 40.412 2.200  4.152  -0.091 H16 1XL 38 
1XL H17 H17 H 0 1 N N N -18.298 11.826 40.811 4.506  4.488  0.434  H17 1XL 39 
# 
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 
1XL O2  C2  DOUB N N 1  
1XL C2  N3  SING N N 2  
1XL C2  N1  SING N N 3  
1XL N3  C4  SING N N 4  
1XL N1  C8A DOUB N N 5  
1XL C4  O4  DOUB N N 6  
1XL C4  C4A SING N N 7  
1XL C8A C4A SING N N 8  
1XL C8A N8  SING N N 9  
1XL CAK N8  SING N N 10 
1XL CAK CAU SING N N 11 
1XL C4A N5  DOUB N N 12 
1XL N8  C7  SING N N 13 
1XL N5  C6  SING N N 14 
1XL OAF CAU SING N N 15 
1XL OAG CAV SING N N 16 
1XL C7  C6  DOUB N N 17 
1XL C6  CAI SING N N 18 
1XL CAU CAV SING N N 19 
1XL OAC CAI SING N N 20 
1XL CAV CAT SING N N 21 
1XL OAE CAT SING N N 22 
1XL CAT CAJ SING N N 23 
1XL CAJ OAD SING N N 24 
1XL OAD H1  SING N N 25 
1XL CAJ H2  SING N N 26 
1XL CAJ H3  SING N N 27 
1XL CAT H4  SING N N 28 
1XL OAE H5  SING N N 29 
1XL CAV H6  SING N N 30 
1XL OAG H7  SING N N 31 
1XL CAU H8  SING N N 32 
1XL OAF H9  SING N N 33 
1XL CAK H10 SING N N 34 
1XL CAK H11 SING N N 35 
1XL C7  H12 SING N N 36 
1XL N3  H14 SING N N 37 
1XL CAI H15 SING N N 38 
1XL CAI H16 SING N N 39 
1XL OAC H17 SING N N 40 
# 
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 
1XL SMILES           ACDLabs              12.01 "O=C1C2=NC(=CN(C2=NC(=O)N1)CC(O)C(O)C(O)CO)CO"                                                                                             
1XL InChI            InChI                1.03  "InChI=1S/C12H16N4O7/c17-3-5-1-16(2-6(19)9(21)7(20)4-18)10-8(13-5)11(22)15-12(23)14-10/h1,6-7,9,17-21H,2-4H2,(H,15,22,23)/t6-,7-,9+/m1/s1" 
1XL InChIKey         InChI                1.03  RTNMDIMJQSRAGT-BHNWBGBOSA-N                                                                                                                
1XL SMILES_CANONICAL CACTVS               3.385 "OC[C@@H](O)[C@@H](O)[C@H](O)CN1C=C(CO)N=C2C(=O)NC(=O)N=C12"                                                                               
1XL SMILES           CACTVS               3.385 "OC[CH](O)[CH](O)[CH](O)CN1C=C(CO)N=C2C(=O)NC(=O)N=C12"                                                                                    
1XL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1=C(N=C2C(=O)NC(=O)N=C2N1C[C@H]([C@@H]([C@@H](CO)O)O)O)CO"                                                                               
1XL SMILES           "OpenEye OEToolkits" 1.7.6 "C1=C(N=C2C(=O)NC(=O)N=C2N1CC(C(C(CO)O)O)O)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 
1XL "SYSTEMATIC NAME" ACDLabs              12.01 "1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-arabinitol"    
1XL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrakis(oxidanyl)pentyl]pteridine-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 
1XL "Create component" 2013-07-29 RCSB 
1XL "Initial release"  2013-10-16 RCSB 
# 
