data_H2B
# 
_chem_comp.id                                    H2B 
_chem_comp.name                                  2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H-PTERIDIN-4-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "QUINONOID 7,8-TETRAHYDROBIOPTERIN" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-12-16 
_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                        239.231 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H2B 
_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        1DWW 
_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 
H2B N1   N1   N 0 1 N N N 137.096 117.840 91.412 -1.142 -0.046 -2.792 N1   H2B 1  
H2B C2   C2   C 0 1 N N N 135.818 117.513 91.188 -0.037 0.048  -3.536 C2   H2B 2  
H2B N2   N2   N 0 1 N N N 134.962 117.473 92.211 -0.189 0.096  -4.898 N2   H2B 3  
H2B N3   N3   N 0 1 N N N 135.372 117.247 89.956 1.190  0.098  -3.054 N3   H2B 4  
H2B C4   C4   C 0 1 N N N 136.185 117.302 88.903 1.438  0.040  -1.738 C4   H2B 5  
H2B O4   O4   O 0 1 N N N 135.788 117.100 87.752 2.573  0.092  -1.301 O4   H2B 6  
H2B C4A  C4A  C 0 1 N N N 137.552 117.591 89.093 0.259  -0.088 -0.834 C4A  H2B 7  
H2B C8A  C8A  C 0 1 N N N 137.975 117.885 90.412 -1.079 -0.104 -1.483 C8A  H2B 8  
H2B N5   N5   N 0 1 N N N 138.412 117.577 88.076 0.373  -0.176 0.442  N5   H2B 9  
H2B N8   N8   N 0 1 N N N 139.254 118.196 90.661 -2.185 -0.174 -0.683 N8   H2B 10 
H2B C6   C6   C 0 1 N N R 139.823 117.743 88.348 -0.790 -0.339 1.314  C6   H2B 11 
H2B C7   C7   C 0 1 N N N 140.192 118.291 89.645 -2.025 0.321  0.697  C7   H2B 12 
H2B C9   C9   C 0 1 N N R 140.676 117.809 87.090 -0.498 0.305  2.670  C9   H2B 13 
H2B O9   O9   O 0 1 N N N 140.530 119.097 86.490 -1.626 0.137  3.530  O9   H2B 14 
H2B C10  C10  C 0 1 N N S 142.165 117.558 87.401 0.727  -0.361 3.298  C10  H2B 15 
H2B C11  C11  C 0 1 N N N 143.002 117.609 86.122 1.019  0.283  4.655  C11  H2B 16 
H2B O10  O10  O 0 1 N N N 142.318 116.280 88.034 1.855  -0.192 2.438  O10  H2B 17 
H2B H22  2H2  H 0 1 N N N 133.987 117.223 92.040 0.590  0.165  -5.471 H22  H2B 18 
H2B H21  1H2  H 0 1 N N N 134.988 118.371 92.693 -1.076 0.062  -5.289 H21  H2B 19 
H2B H8   H8   H 0 1 N N N 139.607 117.534 91.352 -3.028 -0.530 -1.004 H8   H2B 20 
H2B H6   H6   H 0 1 N N N 140.313 116.815 88.724 -0.985 -1.402 1.456  H6   H2B 21 
H2B H71  1H7  H 0 1 N N N 140.501 119.355 89.523 -2.908 0.065  1.282  H71  H2B 22 
H2B H72  2H7  H 0 1 N N N 141.151 117.833 89.981 -1.893 1.403  0.684  H72  H2B 23 
H2B H9   H9   H 0 1 N N N 140.328 117.011 86.392 -0.302 1.368  2.532  H9   H2B 24 
H2B H9O1 1H9O H 0 0 N N N 141.062 119.138 85.704 -1.765 -0.815 3.626  H9O1 H2B 25 
H2B H10  H10  H 0 1 N N N 142.524 118.358 88.088 0.531  -1.424 3.436  H10  H2B 26 
H2B H113 3H11 H 0 0 N N N 144.078 117.427 86.346 1.892  -0.191 5.102  H113 H2B 27 
H2B H112 2H11 H 0 0 N N N 142.617 116.904 85.348 1.215  1.347  4.516  H112 H2B 28 
H2B H111 1H11 H 0 0 N N N 142.851 118.564 85.567 0.158  0.155  5.311  H111 H2B 29 
H2B H1O1 1H1O H 0 0 N N N 143.235 116.125 88.225 1.994  0.759  2.342  H1O1 H2B 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 
H2B N1  C2   SING N N 1  
H2B N1  C8A  DOUB N N 2  
H2B C2  N2   SING N N 3  
H2B C2  N3   DOUB N N 4  
H2B N2  H22  SING N N 5  
H2B N2  H21  SING N N 6  
H2B N3  C4   SING N N 7  
H2B C4  O4   DOUB N N 8  
H2B C4  C4A  SING N N 9  
H2B C4A C8A  SING N N 10 
H2B C4A N5   DOUB N N 11 
H2B C8A N8   SING N N 12 
H2B N5  C6   SING N N 13 
H2B N8  C7   SING N N 14 
H2B N8  H8   SING N N 15 
H2B C6  C7   SING N N 16 
H2B C6  C9   SING N N 17 
H2B C6  H6   SING N N 18 
H2B C7  H71  SING N N 19 
H2B C7  H72  SING N N 20 
H2B C9  O9   SING N N 21 
H2B C9  C10  SING N N 22 
H2B C9  H9   SING N N 23 
H2B O9  H9O1 SING N N 24 
H2B C10 C11  SING N N 25 
H2B C10 O10  SING N N 26 
H2B C10 H10  SING N N 27 
H2B C11 H113 SING N N 28 
H2B C11 H112 SING N N 29 
H2B C11 H111 SING N N 30 
H2B O10 H1O1 SING N N 31 
# 
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 
H2B SMILES           ACDLabs              10.04 O=C1N=C(N=C2NCC(N=C12)C(O)C(O)C)N                                                                                                      
H2B InChI            InChI                1.02b InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1/f/h11H,10H2 
H2B InChIKey         InChI                1.02b ZHQJVZLJDXWFFX-DLMVCWOODB                                                                                                              
H2B SMILES_CANONICAL CACTVS               3.341 C[C@H](O)[C@H](O)[C@H]1CNC2=NC(=NC(=O)C2=N1)N                                                                                          
H2B SMILES           CACTVS               3.341 C[CH](O)[CH](O)[CH]1CNC2=NC(=NC(=O)C2=N1)N                                                                                             
H2B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]([C@@H]([C@H]1CNC2=NC(=NC(=O)C2=N1)N)O)O                                                                                        
H2B SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(C1CNC2=NC(=NC(=O)C2=N1)N)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 
H2B "SYSTEMATIC NAME" ACDLabs              10.04 (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(6H)-one 
H2B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-6H-pteridin-4-one 
# 
