data_NSP
# 
_chem_comp.id                                    NSP 
_chem_comp.name                                  "5-(AMINOMETHYL)-2-METHYLPYRIMIDIN-4-AMINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H10 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-09-15 
_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                        138.170 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NSP 
_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        1E80 
_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 
NSP N    N    N 0 1 N N N 40.511 -13.967 5.322 1.186  -0.030 -2.984 N    NSP 1  
NSP CA   CA   C 0 1 N N N 40.496 -15.289 4.677 -0.138 -0.017 -2.348 CA   NSP 2  
NSP CP   CP   C 0 1 Y N N 41.657 -16.150 5.134 0.024  -0.010 -0.849 CP   NSP 3  
NSP CQ1  CQ1  C 0 1 Y N N 42.905 -16.034 4.508 1.279  -0.016 -0.273 CQ1  NSP 4  
NSP CQ2  CQ2  C 0 1 Y N N 41.455 -17.176 6.067 -1.090 0.002  -0.009 CQ2  NSP 5  
NSP NR1  NR1  N 0 1 Y N N 43.964 -16.868 4.883 1.385  -0.011 1.047  NR1  NSP 6  
NSP NQ2  NQ2  N 0 1 N N N 40.131 -17.359 6.678 -2.370 0.009  -0.538 NQ2  NSP 7  
NSP NR2  NR2  N 0 1 Y N N 42.512 -18.015 6.438 -0.903 0.002  1.307  NR2  NSP 8  
NSP CS   CS   C 0 1 Y N N 43.771 -17.860 5.850 0.313  0.001  1.813  CS   NSP 9  
NSP CS1  CS1  C 0 1 N N N 44.930 -18.769 6.261 0.483  0.007  3.311  CS1  NSP 10 
NSP HN1  1HN  H 0 1 N N N 39.729 -13.387 5.014 1.028  -0.034 -3.980 HN1  NSP 11 
NSP HN2  2HN  H 0 1 N N N 41.403 -13.493 5.179 1.623  0.851  -2.763 HN2  NSP 12 
NSP HCA1 1HCA H 0 0 N N N 39.520 -15.806 4.832 -0.695 -0.904 -2.649 HCA1 NSP 13 
NSP HCA2 2HCA H 0 0 N N N 40.469 -15.198 3.566 -0.681 0.875  -2.658 HCA2 NSP 14 
NSP HQ1  HQ1  H 0 1 N N N 43.054 -15.281 3.715 2.164  -0.026 -0.892 HQ1  NSP 15 
NSP HQ21 1HQ2 H 0 0 N N N 39.984 -18.105 7.357 -3.139 0.018  0.053  HQ21 NSP 16 
NSP HQ22 2HQ2 H 0 0 N N N 39.441 -17.459 5.932 -2.498 0.005  -1.499 HQ22 NSP 17 
NSP HS11 1HS1 H 0 0 N N N 44.776 -19.559 7.031 0.532  1.036  3.667  HS11 NSP 18 
NSP HS12 2HS1 H 0 0 N N N 45.343 -19.248 5.343 -0.363 -0.497 3.775  HS12 NSP 19 
NSP HS13 3HS1 H 0 0 N N N 45.783 -18.127 6.581 1.404  -0.512 3.574  HS13 NSP 20 
# 
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 
NSP N   CA   SING N N 1  
NSP N   HN1  SING N N 2  
NSP N   HN2  SING N N 3  
NSP CA  CP   SING N N 4  
NSP CA  HCA1 SING N N 5  
NSP CA  HCA2 SING N N 6  
NSP CP  CQ1  DOUB Y N 7  
NSP CP  CQ2  SING Y N 8  
NSP CQ1 NR1  SING Y N 9  
NSP CQ1 HQ1  SING N N 10 
NSP CQ2 NQ2  SING N N 11 
NSP CQ2 NR2  DOUB Y N 12 
NSP NR1 CS   DOUB Y N 13 
NSP NQ2 HQ21 SING N N 14 
NSP NQ2 HQ22 SING N N 15 
NSP NR2 CS   SING Y N 16 
NSP CS  CS1  SING N N 17 
NSP CS1 HS11 SING N N 18 
NSP CS1 HS12 SING N N 19 
NSP CS1 HS13 SING N N 20 
# 
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 
NSP SMILES           ACDLabs              10.04 "n1c(N)c(cnc1C)CN"                                                   
NSP SMILES_CANONICAL CACTVS               3.341 "Cc1ncc(CN)c(N)n1"                                                   
NSP SMILES           CACTVS               3.341 "Cc1ncc(CN)c(N)n1"                                                   
NSP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ncc(c(n1)N)CN"                                                   
NSP SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1ncc(c(n1)N)CN"                                                   
NSP InChI            InChI                1.03  "InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)" 
NSP InChIKey         InChI                1.03  OZOHTVFCSKFMLL-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 
NSP "SYSTEMATIC NAME" ACDLabs              10.04 "5-(aminomethyl)-2-methylpyrimidin-4-amine"  
NSP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(aminomethyl)-2-methyl-pyrimidin-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 
NSP "Create component"  2000-09-15 EBI  
NSP "Modify descriptor" 2011-06-04 RCSB 
# 
