data_87Y
# 
_chem_comp.id                                    87Y 
_chem_comp.name                                  7,8-DIHYDRO-6-HYDROXYMETHYL-7-METHYL-7-[2-PHENYLETHYL]-PTERIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-AMINO-6-HYDROXYMETHYL-7-METHYL-7-PHENETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE; 7,8-DIHYDRO-6-HYDROXYMETHYL-7-METHYL-7-[2-PHENYLETHYL]-PTERIN" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-01-24 
_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                        313.354 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     87Y 
_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        1DY3 
_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 
87Y N2   N2   N 0 1 Y N N 16.636 30.962 15.501 -2.022 0.675  3.301  N2   87Y 1  
87Y C3   C3   C 0 1 Y N N 17.399 31.751 16.293 -0.719 0.995  3.143  C3   87Y 2  
87Y O8   O8   O 0 1 N N N 18.472 32.210 15.789 -0.226 1.928  3.755  O8   87Y 3  
87Y C7   C7   C 0 1 Y N N 16.942 31.867 17.673 0.055  0.225  2.253  C7   87Y 4  
87Y N10  N10  N 0 1 N N N 17.718 32.599 18.607 1.373  0.499  2.037  N10  87Y 5  
87Y C12  C12  C 0 1 N N N 17.288 32.844 19.784 2.022  -0.023 1.055  C12  87Y 6  
87Y C15  C15  C 0 1 N N N 17.924 33.745 20.807 3.488  0.287  0.893  C15  87Y 7  
87Y O16  O16  O 0 1 N N N 19.271 33.683 20.389 3.907  1.167  1.938  O16  87Y 8  
87Y C11  C11  C 0 1 N N S 15.929 32.422 20.289 1.349  -0.941 0.067  C11  87Y 9  
87Y C14  C14  C 0 1 N N N 15.764 32.037 21.735 0.850  -0.127 -1.128 C14  87Y 10 
87Y C13  C13  C 0 1 N N N 15.181 33.836 20.108 2.347  -1.997 -0.412 C13  87Y 11 
87Y N9   N9   N 0 1 N N N 15.193 31.601 19.313 0.209  -1.602 0.722  N9   87Y 12 
87Y C6   C6   C 0 1 Y N N 15.741 31.402 18.103 -0.559 -0.840 1.582  C6   87Y 13 
87Y N4   N4   N 0 1 Y N N 15.043 30.628 17.143 -1.849 -1.097 1.781  N4   87Y 14 
87Y C1   C1   C 0 1 Y N N 15.512 30.392 15.941 -2.565 -0.366 2.613  C1   87Y 15 
87Y N5   N5   N 0 1 N N N 14.825 29.597 15.134 -3.889 -0.663 2.790  N5   87Y 16 
87Y C17  C17  C 0 1 N N N 16.578 30.697 21.847 0.164  -1.059 -2.128 C17  87Y 17 
87Y C18  C18  C 0 1 Y N N 16.097 30.055 23.122 -0.326 -0.258 -3.306 C18  87Y 18 
87Y C19  C19  C 0 1 Y N N 16.283 30.607 24.376 0.494  -0.065 -4.402 C19  87Y 19 
87Y C20  C20  C 0 1 Y N N 15.882 30.041 25.589 0.043  0.669  -5.482 C20  87Y 20 
87Y C21  C21  C 0 1 Y N N 15.235 28.798 25.525 -1.227 1.211  -5.468 C21  87Y 21 
87Y C22  C22  C 0 1 Y N N 15.053 28.238 24.256 -2.049 1.018  -4.373 C22  87Y 22 
87Y C23  C23  C 0 1 Y N N 15.459 28.797 23.039 -1.600 0.279  -3.294 C23  87Y 23 
87Y H2   H2   H 0 1 N N N 16.918 30.790 14.536 -2.575 1.191  3.908  H2   87Y 24 
87Y H152 2H15 H 0 0 N N N 17.488 34.768 20.890 4.063  -0.637 0.944  H152 87Y 25 
87Y H151 1H15 H 0 0 N N N 17.734 33.479 21.873 3.654  0.765  -0.072 H151 87Y 26 
87Y H16  H16  H 0 1 N N N 19.672 34.252 21.035 4.848  1.340  1.797  H16  87Y 27 
87Y H142 2H14 H 0 0 N N N 16.067 32.825 22.462 0.140  0.624  -0.785 H142 87Y 28 
87Y H141 1H14 H 0 0 N N N 14.705 31.966 22.077 1.695  0.364  -1.610 H141 87Y 29 
87Y H133 3H13 H 0 0 N N N 14.177 33.524 20.480 2.701  -2.576 0.440  H133 87Y 30 
87Y H132 2H13 H 0 0 N N N 15.648 34.718 20.603 1.858  -2.661 -1.124 H132 87Y 31 
87Y H131 1H13 H 0 0 N N N 15.218 34.297 19.093 3.192  -1.505 -0.894 H131 87Y 32 
87Y H9   H9   H 0 1 N N N 14.256 31.987 19.193 0.005  -2.536 0.556  H9   87Y 33 
87Y H52  2H5  H 0 1 N N N 13.966 29.161 15.470 -4.289 -1.403 2.307  H52  87Y 34 
87Y H51  1H5  H 0 1 N N N 15.447 28.866 14.789 -4.428 -0.134 3.400  H51  87Y 35 
87Y H172 2H17 H 0 0 N N N 16.492 30.040 20.950 0.875  -1.811 -2.471 H172 87Y 36 
87Y H171 1H17 H 0 0 N N N 17.683 30.834 21.799 -0.680 -1.551 -1.646 H171 87Y 37 
87Y H19  H19  H 0 1 N N N 16.795 31.583 24.411 1.487  -0.489 -4.413 H19  87Y 38 
87Y H20  H20  H 0 1 N N N 16.067 30.550 26.549 0.685  0.820  -6.338 H20  87Y 39 
87Y H21  H21  H 0 1 N N N 14.884 28.282 26.434 -1.579 1.786  -6.312 H21  87Y 40 
87Y H22  H22  H 0 1 N N N 14.540 27.262 24.210 -3.042 1.441  -4.361 H22  87Y 41 
87Y H23  H23  H 0 1 N N N 15.287 28.281 22.079 -2.241 0.128  -2.438 H23  87Y 42 
# 
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 
87Y N2  C3   SING Y N 1  
87Y N2  C1   SING Y N 2  
87Y N2  H2   SING N N 3  
87Y C3  O8   DOUB N N 4  
87Y C3  C7   SING Y N 5  
87Y C7  N10  SING N N 6  
87Y C7  C6   DOUB Y N 7  
87Y N10 C12  DOUB N N 8  
87Y C12 C15  SING N N 9  
87Y C12 C11  SING N N 10 
87Y C15 O16  SING N N 11 
87Y C15 H152 SING N N 12 
87Y C15 H151 SING N N 13 
87Y O16 H16  SING N N 14 
87Y C11 C14  SING N N 15 
87Y C11 C13  SING N N 16 
87Y C11 N9   SING N N 17 
87Y C14 C17  SING N N 18 
87Y C14 H142 SING N N 19 
87Y C14 H141 SING N N 20 
87Y C13 H133 SING N N 21 
87Y C13 H132 SING N N 22 
87Y C13 H131 SING N N 23 
87Y N9  C6   SING N N 24 
87Y N9  H9   SING N N 25 
87Y C6  N4   SING Y N 26 
87Y N4  C1   DOUB Y N 27 
87Y C1  N5   SING N N 28 
87Y N5  H52  SING N N 29 
87Y N5  H51  SING N N 30 
87Y C17 C18  SING N N 31 
87Y C17 H172 SING N N 32 
87Y C17 H171 SING N N 33 
87Y C18 C19  DOUB Y N 34 
87Y C18 C23  SING Y N 35 
87Y C19 C20  SING Y N 36 
87Y C19 H19  SING N N 37 
87Y C20 C21  DOUB Y N 38 
87Y C20 H20  SING N N 39 
87Y C21 C22  SING Y N 40 
87Y C21 H21  SING N N 41 
87Y C22 C23  DOUB Y N 42 
87Y C22 H22  SING N N 43 
87Y C23 H23  SING N N 44 
# 
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 
87Y SMILES           ACDLabs              10.04 O=C1C=2N=C(CO)C(NC=2N=C(N1)N)(CCc3ccccc3)C                                                                                                                
87Y InChI            InChI                1.02b InChI=1/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m0/s1/f/h20-21H,17H2 
87Y InChIKey         InChI                1.02b XMFJTCGUDFSWSW-AEJYESHADW                                                                                                                                 
87Y SMILES_CANONICAL CACTVS               3.341 C[C@@]1(CCc2ccccc2)NC3=C(N=C1CO)C(=O)NC(=N3)N                                                                                                             
87Y SMILES           CACTVS               3.341 C[C]1(CCc2ccccc2)NC3=C(N=C1CO)C(=O)NC(=N3)N                                                                                                               
87Y SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@]1(C(=NC2=C(N1)N=C(NC2=O)N)CO)CCc3ccccc3                                                                                                             
87Y SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C(=NC2=C(N1)N=C(NC2=O)N)CO)CCc3ccccc3                                                                                                                 
# 
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 
87Y "SYSTEMATIC NAME" ACDLabs              10.04 (7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-7,8-dihydropteridin-4(3H)-one 
87Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-phenethyl-3,8-dihydropteridin-4-one           
# 
