data_69P
# 
_chem_comp.id                                    69P 
_chem_comp.name                                  6-piperazin-1-yl-9H-purine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-05-26 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        204.232 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     69P 
_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        3AGM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
69P N1   N1   N 0 1 Y N N N N N -17.178 14.589 11.416 -0.370 -1.811 0.064  N1   69P 1  
69P C2   C2   C 0 1 Y N N N N N -15.861 14.555 11.178 -1.595 -2.261 0.263  C2   69P 2  
69P N3   N3   N 0 1 Y N N N N N -15.378 14.612 9.950  -2.646 -1.469 0.268  N3   69P 3  
69P C4   C4   C 0 1 Y N N N N N -16.210 14.709 8.902  -2.511 -0.162 0.069  C4   69P 4  
69P C5   C5   C 0 1 Y N N N N N -17.589 14.757 9.103  -1.227 0.367  -0.147 C5   69P 5  
69P C6   C6   C 0 1 Y N N N N N -18.072 14.702 10.414 -0.136 -0.519 -0.144 C6   69P 6  
69P N6   N6   N 0 1 N N N N N N -19.450 14.716 10.757 1.152  -0.057 -0.351 N6   69P 7  
69P N7   N7   N 0 1 Y N N N N N -18.148 14.868 7.892  -1.369 1.703  -0.320 N7   69P 8  
69P C8   C8   C 0 1 Y N N N N N -17.181 14.878 6.973  -2.627 2.020  -0.225 C8   69P 9  
69P N9   N9   N 0 1 Y N N N N N -15.995 14.783 7.596  -3.372 0.905  0.015  N9   69P 10 
69P CBV  CBV  C 0 1 N N N N N N -21.175 15.151 12.563 3.520  -0.621 -0.615 CBV  69P 11 
69P CBW  CBW  C 0 1 N N N N N N -21.868 15.062 10.116 2.897  1.528  0.310  CBW  69P 12 
69P CBX  CBX  C 0 1 N N N N N N -19.778 14.603 12.217 2.122  -1.160 -0.303 CBX  69P 13 
69P CBY  CBY  C 0 1 N N N N N N -20.486 14.585 9.682  1.499  0.988  0.622  CBY  69P 14 
69P NDM  NDM  N 0 1 N N N Y Y Y -22.106 14.647 11.516 3.867  0.424  0.358  NDM  69P 15 
69P H2   H2   H 0 1 N N N N N N -15.177 14.479 12.010 -1.740 -3.318 0.427  H2   69P 16 
69P H8   H8   H 0 1 N N N N N N -17.328 14.950 5.905  -3.023 3.021  -0.322 H8   69P 17 
69P HN9  HN9  H 0 1 N N N N N N -15.100 14.770 7.150  -4.335 0.870  0.126  HN9  69P 18 
69P HBV  HBV  H 0 1 N N N N N N -21.489 14.799 13.557 4.245  -1.432 -0.551 HBV  69P 19 
69P HBVA HBVA H 0 0 N N N N N N -21.164 16.251 12.569 3.531  -0.200 -1.620 HBVA 69P 20 
69P HBW  HBW  H 0 1 N N N N N N -21.920 16.158 10.042 2.902  1.973  -0.685 HBW  69P 21 
69P HBWA HBWA H 0 0 N N N N N N -22.634 14.616 9.464  3.169  2.283  1.048  HBWA 69P 22 
69P HBX  HBX  H 0 1 N N N N N N -19.744 13.540 12.498 2.117  -1.605 0.692  HBX  69P 23 
69P HBXA HBXA H 0 0 N N N N N N -19.031 15.177 12.785 1.850  -1.915 -1.041 HBXA 69P 24 
69P HBY  HBY  H 0 1 N N N N N N -20.167 15.191 8.821  0.774  1.800  0.558  HBY  69P 25 
69P HBYA HBYA H 0 0 N N N N N N -20.560 13.523 9.403  1.488  0.568  1.627  HBYA 69P 26 
69P HNDM HNDM H 0 0 N Y N Y Y Y -22.046 13.649 11.534 3.935  0.043  1.290  HNDM 69P 27 
# 
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 
69P N1  C2   DOUB Y N 1  
69P N1  C6   SING Y N 2  
69P C2  N3   SING Y N 3  
69P N3  C4   DOUB Y N 4  
69P C4  C5   SING Y N 5  
69P C4  N9   SING Y N 6  
69P C5  C6   DOUB Y N 7  
69P C5  N7   SING Y N 8  
69P C6  N6   SING N N 9  
69P N6  CBX  SING N N 10 
69P N6  CBY  SING N N 11 
69P N7  C8   DOUB Y N 12 
69P C8  N9   SING Y N 13 
69P CBV CBX  SING N N 14 
69P CBV NDM  SING N N 15 
69P CBW CBY  SING N N 16 
69P CBW NDM  SING N N 17 
69P C2  H2   SING N N 18 
69P C8  H8   SING N N 19 
69P N9  HN9  SING N N 20 
69P CBV HBV  SING N N 21 
69P CBV HBVA SING N N 22 
69P CBW HBW  SING N N 23 
69P CBW HBWA SING N N 24 
69P CBX HBX  SING N N 25 
69P CBX HBXA SING N N 26 
69P CBY HBY  SING N N 27 
69P CBY HBYA SING N N 28 
69P NDM HNDM SING N N 29 
# 
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 
69P SMILES           ACDLabs              12.01 "n2cnc1c(ncn1)c2N3CCNCC3"                                                                    
69P SMILES_CANONICAL CACTVS               3.370 "C1CN(CCN1)c2ncnc3[nH]cnc23"                                                                 
69P SMILES           CACTVS               3.370 "C1CN(CCN1)c2ncnc3[nH]cnc23"                                                                 
69P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1[nH]c2c(n1)c(ncn2)N3CCNCC3"                                                               
69P SMILES           "OpenEye OEToolkits" 1.7.0 "c1[nH]c2c(n1)c(ncn2)N3CCNCC3"                                                               
69P InChI            InChI                1.03  "InChI=1S/C9H12N6/c1-3-15(4-2-10-1)9-7-8(12-5-11-7)13-6-14-9/h5-6,10H,1-4H2,(H,11,12,13,14)" 
69P InChIKey         InChI                1.03  FFNVVVLETZYYJN-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 
69P "SYSTEMATIC NAME" ACDLabs              12.01 "6-(piperazin-1-yl)-9H-purine" 
69P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 6-piperazin-1-yl-9H-purine     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
69P "Create component"     2010-05-26 RCSB 
69P "Modify aromatic_flag" 2011-06-04 RCSB 
69P "Modify descriptor"    2011-06-04 RCSB 
69P "Modify backbone"      2023-11-03 PDBE 
69P "Modify PCM"           2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            69P 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
