data_PYD
# 
_chem_comp.id                                    PYD 
_chem_comp.name                                  2,5-DIMETHYL-PYRIMIDIN-4-YLAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H9 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-09-13 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        123.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PYD 
_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        4THI 
_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 
PYD "N1'"  "N1'"  N 0 1 Y N N 14.689 27.263 5.358 1.233  0.000  1.135  "N1'"  PYD 1  
PYD "C2'"  "C2'"  C 0 1 Y N N 14.884 27.868 4.158 -0.028 0.000  1.514  "C2'"  PYD 2  
PYD CM2    CM2    C 0 1 N N N 14.275 29.185 3.979 -0.351 0.001  2.986  CM2    PYD 3  
PYD "N3'"  "N3'"  N 0 1 Y N N 15.585 27.312 3.189 -1.015 -0.004 0.642  "N3'"  PYD 4  
PYD "C4'"  "C4'"  C 0 1 Y N N 16.121 26.057 3.408 -0.767 0.001  -0.664 "C4'"  PYD 5  
PYD "N4'"  "N4'"  N 0 1 N N N 16.802 25.536 2.428 -1.807 0.001  -1.578 "N4'"  PYD 6  
PYD "C5'"  "C5'"  C 0 1 Y N N 15.929 25.362 4.653 0.559  0.000  -1.099 "C5'"  PYD 7  
PYD "C6'"  "C6'"  C 0 1 Y N N 15.206 26.016 5.595 1.561  -0.000 -0.148 "C6'"  PYD 8  
PYD "C7'"  "C7'"  C 0 1 N N N 16.506 23.977 4.906 0.890  -0.000 -2.569 "C7'"  PYD 9  
PYD HM21   1HM2   H 0 0 N N N 14.435 29.681 2.993 -0.429 1.028  3.341  HM21   PYD 10 
PYD HM22   2HM2   H 0 0 N N N 13.182 29.123 4.193 -1.299 -0.512 3.150  HM22   PYD 11 
PYD HM23   3HM2   H 0 0 N N N 14.606 29.864 4.798 0.439  -0.513 3.532  HM23   PYD 12 
PYD HN41   1HN4   H 0 0 N N N 17.197 24.609 2.589 -2.726 0.001  -1.268 HN41   PYD 13 
PYD HN42   2HN4   H 0 0 N N N 17.540 26.179 2.143 -1.617 0.000  -2.530 HN42   PYD 14 
PYD "HC6'" "HC6'" H 0 0 N N N 15.035 25.526 6.568 2.599  -0.000 -0.447 "HC6'" PYD 15 
PYD HC71   1HC7   H 0 0 N N N 16.357 23.438 5.870 0.969  -1.028 -2.923 HC71   PYD 16 
PYD HC72   2HC7   H 0 0 N N N 16.152 23.308 4.086 0.102  0.513  -3.119 HC72   PYD 17 
PYD HC73   3HC7   H 0 0 N N N 17.602 24.026 4.711 1.838  0.512  -2.729 HC73   PYD 18 
# 
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 
PYD "N1'" "C2'"  DOUB Y N 1  
PYD "N1'" "C6'"  SING Y N 2  
PYD "C2'" CM2    SING N N 3  
PYD "C2'" "N3'"  SING Y N 4  
PYD CM2   HM21   SING N N 5  
PYD CM2   HM22   SING N N 6  
PYD CM2   HM23   SING N N 7  
PYD "N3'" "C4'"  DOUB Y N 8  
PYD "C4'" "N4'"  SING N N 9  
PYD "C4'" "C5'"  SING Y N 10 
PYD "N4'" HN41   SING N N 11 
PYD "N4'" HN42   SING N N 12 
PYD "C5'" "C6'"  DOUB Y N 13 
PYD "C5'" "C7'"  SING N N 14 
PYD "C6'" "HC6'" SING N N 15 
PYD "C7'" HC71   SING N N 16 
PYD "C7'" HC72   SING N N 17 
PYD "C7'" HC73   SING N N 18 
# 
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 
PYD SMILES           ACDLabs              10.04 "n1c(N)c(cnc1C)C"                                           
PYD SMILES_CANONICAL CACTVS               3.341 "Cc1ncc(C)c(N)n1"                                           
PYD SMILES           CACTVS               3.341 "Cc1ncc(C)c(N)n1"                                           
PYD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cnc(nc1N)C"                                             
PYD SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1cnc(nc1N)C"                                             
PYD InChI            InChI                1.03  "InChI=1S/C6H9N3/c1-4-3-8-5(2)9-6(4)7/h3H,1-2H3,(H2,7,8,9)" 
PYD InChIKey         InChI                1.03  UXKNAXNFIYFMIB-UHFFFAOYSA-N                                 
# 
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 
PYD "SYSTEMATIC NAME" ACDLabs              10.04 2,5-dimethylpyrimidin-4-amine 
PYD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,5-dimethylpyrimidin-4-amine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PYD "Create component"  1999-09-13 RCSB 
PYD "Modify descriptor" 2011-06-04 RCSB 
#