data_1PK
# 
_chem_comp.id                                    1PK 
_chem_comp.name                                  1H-perimidin-2-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H9 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-04-20 
_chem_comp.pdbx_modified_date                    2013-04-26 
_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                        183.209 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1PK 
_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        4K8K 
_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 
1PK N14 N14 N 0 1 N N N 24.461 7.427 -38.835 3.729  0.049  0.007  N14 1PK 1  
1PK C11 C11 C 0 1 N N N 24.878 6.372 -39.583 2.357  0.030  -0.000 C11 1PK 2  
1PK N5  N5  N 0 1 N N N 25.255 5.212 -38.986 1.716  -1.181 0.001  N5  1PK 3  
1PK N7  N7  N 0 1 N N N 24.905 6.511 -40.944 1.712  1.171  -0.003 N7  1PK 4  
1PK C3  C3  C 0 1 Y N N 25.317 5.478 -41.721 0.353  1.216  -0.005 C3  1PK 5  
1PK C8  C8  C 0 1 Y N N 25.348 5.626 -43.110 -0.348 2.413  -0.002 C8  1PK 6  
1PK C13 C13 C 0 1 Y N N 25.778 4.556 -43.904 -1.738 2.411  0.002  C13 1PK 7  
1PK C10 C10 C 0 1 Y N N 26.170 3.349 -43.321 -2.453 1.248  0.004  C10 1PK 8  
1PK C4  C4  C 0 1 Y N N 26.134 3.196 -41.928 -1.783 0.012  0.001  C4  1PK 9  
1PK C1  C1  C 0 1 Y N N 25.713 4.274 -41.130 -0.372 -0.000 -0.004 C1  1PK 10 
1PK C9  C9  C 0 1 Y N N 26.527 1.994 -41.319 -2.473 -1.213 0.003  C9  1PK 11 
1PK C12 C12 C 0 1 Y N N 26.480 1.868 -39.926 -1.775 -2.385 0.001  C12 1PK 12 
1PK C6  C6  C 0 1 Y N N 26.053 2.942 -39.135 -0.383 -2.403 -0.003 C6  1PK 13 
1PK C2  C2  C 0 1 Y N N 25.663 4.145 -39.728 0.326  -1.222 -0.006 C2  1PK 14 
1PK H1  H1  H 0 1 N N N 24.184 8.278 -39.281 4.225  -0.784 0.013  H1  1PK 15 
1PK H2  H2  H 0 1 N N N 24.431 7.353 -37.838 4.202  0.896  0.002  H2  1PK 16 
1PK H3  H3  H 0 1 N N N 25.233 5.140 -37.989 2.228  -2.004 0.007  H3  1PK 17 
1PK H4  H4  H 0 1 N N N 25.043 6.556 -43.566 0.188  3.350  -0.003 H4  1PK 18 
1PK H5  H5  H 0 1 N N N 25.807 4.665 -44.978 -2.266 3.353  0.004  H5  1PK 19 
1PK H6  H6  H 0 1 N N N 26.502 2.532 -43.945 -3.533 1.278  0.008  H6  1PK 20 
1PK H7  H7  H 0 1 N N N 26.866 1.167 -41.925 -3.553 -1.226 0.007  H7  1PK 21 
1PK H8  H8  H 0 1 N N N 26.774 0.939 -39.459 -2.315 -3.321 0.003  H8  1PK 22 
1PK H9  H9  H 0 1 N N N 26.025 2.839 -38.060 0.143  -3.347 -0.004 H9  1PK 23 
# 
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 
1PK C13 C10 DOUB Y N 1  
1PK C13 C8  SING Y N 2  
1PK C10 C4  SING Y N 3  
1PK C8  C3  DOUB Y N 4  
1PK C4  C9  DOUB Y N 5  
1PK C4  C1  SING Y N 6  
1PK C3  C1  SING Y N 7  
1PK C3  N7  SING N N 8  
1PK C9  C12 SING Y N 9  
1PK C1  C2  DOUB Y N 10 
1PK N7  C11 DOUB N N 11 
1PK C12 C6  DOUB Y N 12 
1PK C2  C6  SING Y N 13 
1PK C2  N5  SING N N 14 
1PK C11 N5  SING N N 15 
1PK C11 N14 SING N N 16 
1PK N14 H1  SING N N 17 
1PK N14 H2  SING N N 18 
1PK N5  H3  SING N N 19 
1PK C8  H4  SING N N 20 
1PK C13 H5  SING N N 21 
1PK C10 H6  SING N N 22 
1PK C9  H7  SING N N 23 
1PK C12 H8  SING N N 24 
1PK C6  H9  SING N N 25 
# 
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 
1PK SMILES           ACDLabs              12.01 "N=3c2cccc1cccc(c12)NC=3N"                                                      
1PK InChI            InChI                1.03  "InChI=1S/C11H9N3/c12-11-13-8-5-1-3-7-4-2-6-9(14-11)10(7)8/h1-6H,(H3,12,13,14)" 
1PK InChIKey         InChI                1.03  UNDUSVBXIVZGOQ-UHFFFAOYSA-N                                                     
1PK SMILES_CANONICAL CACTVS               3.370 "NC1=Nc2cccc3cccc(N1)c23"                                                       
1PK SMILES           CACTVS               3.370 "NC1=Nc2cccc3cccc(N1)c23"                                                       
1PK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2cccc3c2c(c1)NC(=N3)N"                                                     
1PK SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc2cccc3c2c(c1)NC(=N3)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 
1PK "SYSTEMATIC NAME" ACDLabs              12.01 1H-perimidin-2-amine 
1PK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 1H-perimidin-2-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 
1PK "Create component" 2013-04-20 RCSB 
1PK "Initial release"  2013-05-01 RCSB 
# 
