data_XX8
# 
_chem_comp.id                                    XX8 
_chem_comp.name                                  "{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl}methanol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-10-15 
_chem_comp.pdbx_modified_date                    2014-09-12 
_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                        229.278 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XX8 
_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        4N4D 
_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 
XX8 CM2 CM2 C 0 1 N N N 19.781 1.303 21.468 -4.651 0.923  1.406  CM2 XX8 1  
XX8 N4A N4A N 0 1 N N N 20.363 5.186 18.516 -0.860 1.642  -1.436 N4A XX8 2  
XX8 O01 O01 O 0 1 N N N 24.956 5.770 20.809 3.371  2.345  0.954  O01 XX8 3  
XX8 C6  C6  C 0 1 N N N 25.230 6.718 19.708 3.816  1.398  -0.018 C6  XX8 4  
XX8 C2  C2  C 0 1 Y N N 23.875 5.331 15.850 1.377  -2.103 0.179  C2  XX8 5  
XX8 C5  C5  C 0 1 Y N N 24.721 6.210 18.390 2.955  0.163  0.052  C5  XX8 6  
XX8 C4  C4  C 0 1 Y N N 23.735 5.202 18.297 1.813  0.072  -0.722 C4  XX8 7  
XX8 C01 C01 C 0 1 Y N N 23.326 4.764 16.972 1.024  -1.060 -0.658 C01 XX8 8  
XX8 C7A C7A C 0 1 N N N 22.234 3.668 16.739 -0.221 -1.160 -1.502 C7A XX8 9  
XX8 C4A C4A C 0 1 Y N N 20.691 3.815 18.825 -1.664 0.764  -0.729 C4A XX8 10 
XX8 N3A N3A N 0 1 Y N N 20.121 3.215 19.936 -2.709 1.211  -0.038 N3A XX8 11 
XX8 C2A C2A C 0 1 Y N N 20.415 1.959 20.237 -3.476 0.377  0.635  C2A XX8 12 
XX8 N1A N1A N 0 1 Y N N 21.255 1.235 19.491 -3.244 -0.919 0.655  N1A XX8 13 
XX8 C6A C6A C 0 1 Y N N 21.837 1.744 18.365 -2.222 -1.441 -0.009 C6A XX8 14 
XX8 C5A C5A C 0 1 Y N N 21.582 3.085 17.997 -1.394 -0.607 -0.734 C5A XX8 15 
XX8 C28 C28 C 0 1 Y N N 25.271 6.748 17.280 3.308  -0.879 0.888  C28 XX8 16 
XX8 C30 C30 C 0 1 Y N N 24.858 6.307 15.972 2.519  -2.012 0.952  C30 XX8 17 
XX8 H1  H1  H 0 1 N N N 20.138 0.266 21.556 -5.532 0.936  0.764  H1  XX8 18 
XX8 H2  H2  H 0 1 N N N 20.064 1.866 22.370 -4.842 0.291  2.273  H2  XX8 19 
XX8 H3  H3  H 0 1 N N N 18.686 1.306 21.362 -4.428 1.938  1.737  H3  XX8 20 
XX8 H4  H4  H 0 1 N N N 19.722 5.538 19.198 -1.058 2.592  -1.431 H4  XX8 21 
XX8 H5  H5  H 0 1 N N N 21.197 5.738 18.526 -0.100 1.308  -1.938 H5  XX8 22 
XX8 H6  H6  H 0 1 N N N 25.291 6.125 21.624 3.881  3.167  0.966  H6  XX8 23 
XX8 H7  H7  H 0 1 N N N 26.317 6.872 19.634 3.742  1.837  -1.013 H7  XX8 24 
XX8 H8  H8  H 0 1 N N N 24.739 7.676 19.933 4.853  1.130  0.184  H8  XX8 25 
XX8 H9  H9  H 0 1 N N N 23.543 5.019 14.871 0.757  -2.986 0.232  H9  XX8 26 
XX8 H10 H10 H 0 1 N N N 23.298 4.769 19.185 1.538  0.887  -1.376 H10 XX8 27 
XX8 H11 H11 H 0 1 N N N 21.438 4.113 16.124 -0.085 -0.587 -2.419 H11 XX8 28 
XX8 H12 H12 H 0 1 N N N 22.703 2.839 16.189 -0.410 -2.204 -1.750 H12 XX8 29 
XX8 H13 H13 H 0 1 N N N 22.486 1.127 17.761 -2.041 -2.505 0.014  H13 XX8 30 
XX8 H14 H14 H 0 1 N N N 26.026 7.515 17.374 4.201  -0.808 1.492  H14 XX8 31 
XX8 H15 H15 H 0 1 N N N 25.311 6.733 15.089 2.794  -2.826 1.606  H15 XX8 32 
# 
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 
XX8 C2  C30 DOUB Y N 1  
XX8 C2  C01 SING Y N 2  
XX8 C30 C28 SING Y N 3  
XX8 C7A C01 SING N N 4  
XX8 C7A C5A SING N N 5  
XX8 C01 C4  DOUB Y N 6  
XX8 C28 C5  DOUB Y N 7  
XX8 C5A C6A DOUB Y N 8  
XX8 C5A C4A SING Y N 9  
XX8 C4  C5  SING Y N 10 
XX8 C6A N1A SING Y N 11 
XX8 C5  C6  SING N N 12 
XX8 N4A C4A SING N N 13 
XX8 C4A N3A DOUB Y N 14 
XX8 N1A C2A DOUB Y N 15 
XX8 C6  O01 SING N N 16 
XX8 N3A C2A SING Y N 17 
XX8 C2A CM2 SING N N 18 
XX8 CM2 H1  SING N N 19 
XX8 CM2 H2  SING N N 20 
XX8 CM2 H3  SING N N 21 
XX8 N4A H4  SING N N 22 
XX8 N4A H5  SING N N 23 
XX8 O01 H6  SING N N 24 
XX8 C6  H7  SING N N 25 
XX8 C6  H8  SING N N 26 
XX8 C2  H9  SING N N 27 
XX8 C4  H10 SING N N 28 
XX8 C7A H11 SING N N 29 
XX8 C7A H12 SING N N 30 
XX8 C6A H13 SING N N 31 
XX8 C28 H14 SING N N 32 
XX8 C30 H15 SING N N 33 
# 
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 
XX8 SMILES           ACDLabs              12.01 "n1c(N)c(cnc1C)Cc2cccc(c2)CO"                                                                           
XX8 InChI            InChI                1.03  "InChI=1S/C13H15N3O/c1-9-15-7-12(13(14)16-9)6-10-3-2-4-11(5-10)8-17/h2-5,7,17H,6,8H2,1H3,(H2,14,15,16)" 
XX8 InChIKey         InChI                1.03  WCYNVVXZGIHJNV-UHFFFAOYSA-N                                                                             
XX8 SMILES_CANONICAL CACTVS               3.385 "Cc1ncc(Cc2cccc(CO)c2)c(N)n1"                                                                           
XX8 SMILES           CACTVS               3.385 "Cc1ncc(Cc2cccc(CO)c2)c(N)n1"                                                                           
XX8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ncc(c(n1)N)Cc2cccc(c2)CO"                                                                           
XX8 SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1ncc(c(n1)N)Cc2cccc(c2)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 
XX8 "SYSTEMATIC NAME" ACDLabs              12.01 "{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl}methanol"   
XX8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]phenyl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XX8 "Create component" 2013-10-15 RCSB 
XX8 "Initial release"  2014-09-17 RCSB 
# 
