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 2023-11-03 _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 # 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 #