data_1VY
# 
_chem_comp.id                                    1VY 
_chem_comp.name                                  "1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol" 
_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                     2013-06-24 
_chem_comp.pdbx_modified_date                    2013-07-12 
_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                     1VY 
_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        4L4V 
_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 
1VY O7    O7    O 0 1 N N N -88.924 68.368 95.592 0.260  -2.936 -0.826 O7    1VY 1  
1VY C7    C7    C 0 1 N N N -90.085 67.855 95.085 1.109  -1.946 -0.486 C7    1VY 2  
1VY C6    C6    C 0 1 N N N -90.835 68.703 94.274 2.365  -2.255 0.031  C6    1VY 3  
1VY C9    C9    C 0 1 N N N -90.403 70.033 94.051 2.759  -3.698 0.210  C9    1VY 4  
1VY N5    N5    N 0 1 N N N -91.966 68.234 93.706 3.214  -1.305 0.364  N5    1VY 5  
1VY C4A   C4A   C 0 1 N N N -92.365 66.953 93.909 2.889  -0.030 0.215  C4A   1VY 6  
1VY C4    C4    C 0 1 N N N -93.591 66.490 93.403 3.817  1.053  0.579  C4    1VY 7  
1VY O4    O4    O 0 1 N N N -94.358 67.258 92.812 4.921  0.813  1.032  O4    1VY 8  
1VY N3    N3    N 0 1 N N N -94.022 65.243 93.717 3.397  2.325  0.391  N3    1VY 9  
1VY C2    C2    C 0 1 N N N -93.235 64.414 94.458 2.176  2.574  -0.110 C2    1VY 10 
1VY O2    O2    O 0 1 N N N -93.552 63.241 94.673 1.837  3.735  -0.263 O2    1VY 11 
1VY N1    N1    N 0 1 N N N -92.059 64.858 94.959 1.320  1.616  -0.446 N1    1VY 12 
1VY C8A   C8A   C 0 1 N N N -91.601 66.106 94.722 1.622  0.331  -0.306 C8A   1VY 13 
1VY N8    N8    N 0 1 N N N -90.450 66.571 95.294 0.740  -0.655 -0.653 N8    1VY 14 
1VY "C1'" "C1'" C 0 1 N N N -89.691 65.784 96.296 -0.576 -0.319 -1.202 "C1'" 1VY 15 
1VY "C2'" "C2'" C 0 1 N N S -88.465 65.008 95.855 -1.586 -0.187 -0.060 "C2'" 1VY 16 
1VY "O2'" "O2'" O 0 1 N N N -87.633 65.809 94.980 -1.666 -1.425 0.650  "O2'" 1VY 17 
1VY "C3'" "C3'" C 0 1 N N S -88.879 63.678 95.219 -2.961 0.163  -0.632 "C3'" 1VY 18 
1VY "O3'" "O3'" O 0 1 N N N -90.106 63.152 95.823 -2.880 1.401  -1.342 "O3'" 1VY 19 
1VY "C4'" "C4'" C 0 1 N N R -87.715 62.657 95.237 -3.970 0.295  0.510  "C4'" 1VY 20 
1VY "O4'" "O4'" O 0 1 N N N -88.151 61.580 94.456 -4.051 -0.943 1.219  "O4'" 1VY 21 
1VY "C5'" "C5'" C 0 1 N N N -87.476 62.078 96.622 -5.345 0.645  -0.063 "C5'" 1VY 22 
1VY "O5'" "O5'" O 0 1 N N N -86.091 61.978 97.021 -6.261 0.883  1.008  "O5'" 1VY 23 
1VY H1    H1    H 0 1 N N N -91.115 70.544 93.386 3.243  -4.058 -0.698 H1    1VY 24 
1VY H2    H2    H 0 1 N N N -90.351 70.567 95.011 3.451  -3.784 1.049  H2    1VY 25 
1VY H3    H3    H 0 1 N N N -89.407 70.021 93.583 1.870  -4.295 0.410  H3    1VY 26 
1VY H5    H5    H 0 1 N N N -94.919 64.932 93.404 3.983  3.063  0.620  H5    1VY 27 
1VY H6    H6    H 0 1 N N N -89.363 66.488 97.075 -0.514 0.625  -1.743 H6    1VY 28 
1VY H7    H7    H 0 1 N N N -90.392 65.057 96.731 -0.898 -1.107 -1.882 H7    1VY 29 
1VY H8    H8    H 0 1 N N N -87.884 64.770 96.758 -1.264 0.601  0.621  H8    1VY 30 
1VY H9    H9    H 0 1 N N N -87.403 66.621 95.417 -1.948 -2.173 0.106  H9    1VY 31 
1VY H10   H10   H 0 1 N N N -89.095 63.887 94.161 -3.282 -0.625 -1.312 H10   1VY 32 
1VY H11   H11   H 0 1 N N N -90.786 63.814 95.787 -2.598 2.149  -0.797 H11   1VY 33 
1VY H12   H12   H 0 1 N N N -86.797 63.118 94.845 -3.648 1.084  1.190  H12   1VY 34 
1VY H13   H13   H 0 1 N N N -87.474 60.914 94.428 -4.332 -1.691 0.675  H13   1VY 35 
1VY H14   H14   H 0 1 N N N -87.994 62.718 97.351 -5.265 1.542  -0.678 H14   1VY 36 
1VY H15   H15   H 0 1 N N N -87.910 61.068 96.647 -5.706 -0.183 -0.673 H15   1VY 37 
1VY H16   H16   H 0 1 N N N -86.039 61.608 97.894 -7.155 1.111  0.718  H16   1VY 38 
1VY H17   H17   H 0 1 N N N -88.494 67.711 96.127 0.567  -3.843 -0.689 H17   1VY 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 
1VY O4    C4    DOUB N N 1  
1VY C4    N3    SING N N 2  
1VY C4    C4A   SING N N 3  
1VY N5    C4A   DOUB N N 4  
1VY N5    C6    SING N N 5  
1VY N3    C2    SING N N 6  
1VY C4A   C8A   SING N N 7  
1VY C9    C6    SING N N 8  
1VY C6    C7    DOUB N N 9  
1VY "O4'" "C4'" SING N N 10 
1VY C2    O2    DOUB N N 11 
1VY C2    N1    SING N N 12 
1VY C8A   N1    DOUB N N 13 
1VY C8A   N8    SING N N 14 
1VY "O2'" "C2'" SING N N 15 
1VY C7    N8    SING N N 16 
1VY C7    O7    SING N N 17 
1VY "C3'" "C4'" SING N N 18 
1VY "C3'" "O3'" SING N N 19 
1VY "C3'" "C2'" SING N N 20 
1VY "C4'" "C5'" SING N N 21 
1VY N8    "C1'" SING N N 22 
1VY "C2'" "C1'" SING N N 23 
1VY "C5'" "O5'" SING N N 24 
1VY C9    H1    SING N N 25 
1VY C9    H2    SING N N 26 
1VY C9    H3    SING N N 27 
1VY N3    H5    SING N N 28 
1VY "C1'" H6    SING N N 29 
1VY "C1'" H7    SING N N 30 
1VY "C2'" H8    SING N N 31 
1VY "O2'" H9    SING N N 32 
1VY "C3'" H10   SING N N 33 
1VY "O3'" H11   SING N N 34 
1VY "C4'" H12   SING N N 35 
1VY "O4'" H13   SING N N 36 
1VY "C5'" H14   SING N N 37 
1VY "C5'" H15   SING N N 38 
1VY "O5'" H16   SING N N 39 
1VY O7    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 
1VY SMILES           ACDLabs              12.01 "O=C1C2=NC(=C(O)N(C2=NC(=O)N1)CC(O)C(O)C(O)CO)C"                                                                                               
1VY InChI            InChI                1.03  "InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20,22H,2-3H2,1H3,(H,15,21,23)/t5-,6+,8-/m0/s1" 
1VY InChIKey         InChI                1.03  COXMGTTXHPRZBO-BBVRLYRLSA-N                                                                                                                    
1VY SMILES_CANONICAL CACTVS               3.385 "CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1"                                                                                   
1VY SMILES           CACTVS               3.385 "CC1=C(O)N(C[CH](O)[CH](O)[CH](O)CO)C2=NC(=O)NC(=O)C2=N1"                                                                                      
1VY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C@@H]([C@@H]([C@@H](CO)O)O)O)O"                                                                                
1VY SMILES           "OpenEye OEToolkits" 1.7.6 "CC1=C(N(C2=NC(=O)NC(=O)C2=N1)CC(C(C(CO)O)O)O)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 
1VY "SYSTEMATIC NAME" ACDLabs              12.01 "1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol"        
1VY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-methyl-7-oxidanyl-8-[(2S,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 
1VY "Create component"   2013-06-24 RCSB 
1VY "Modify formula"     2013-06-25 RCSB 
1VY "Other modification" 2013-07-11 RCSB 
1VY "Initial release"    2013-07-17 RCSB 
# 
