data_6AP # _chem_comp.id 6AP _chem_comp.name "9H-PURINE-2,6-DIAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H6 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2,6-DIAMINOPURINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-10-10 _chem_comp.pdbx_modified_date 2020-06-17 _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 150.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6AP _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 2B57 _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 6AP N9 N9 N 0 1 Y N N -10.742 -14.392 6.049 -1.764 -1.540 0.001 N9 6AP 1 6AP C8 C8 C 0 1 Y N N -10.893 -13.393 5.182 -2.703 -0.549 0.001 C8 6AP 2 6AP N7 N7 N 0 1 Y N N -11.404 -12.334 5.806 -2.120 0.614 0.000 N7 6AP 3 6AP C5 C5 C 0 1 Y N N -11.580 -12.660 7.083 -0.775 0.444 0.000 C5 6AP 4 6AP C4 C4 C 0 1 Y N N -11.158 -13.974 7.241 -0.531 -0.939 0.000 C4 6AP 5 6AP N3 N3 N 0 1 Y N N -11.215 -14.554 8.449 0.724 -1.376 -0.005 N3 6AP 6 6AP C2 C2 C 0 1 Y N N -11.674 -13.877 9.513 1.734 -0.521 0.001 C2 6AP 7 6AP N2 N2 N 0 1 N N N -11.709 -14.468 10.704 3.028 -1.016 0.001 N2 6AP 8 6AP N1 N1 N 0 1 Y N N -12.088 -12.606 9.387 1.550 0.793 0.001 N1 6AP 9 6AP C6 C6 C 0 1 Y N N -12.054 -11.980 8.200 0.329 1.315 0.000 C6 6AP 10 6AP N6 N6 N 0 1 N N N -12.477 -10.724 8.092 0.147 2.687 -0.001 N6 6AP 11 6AP HN9 HN9 H 0 1 N N N -10.379 -15.300 5.840 -1.938 -2.495 0.001 HN9 6AP 12 6AP H8 H8 H 0 1 N N N -10.640 -13.435 4.133 -3.771 -0.707 0.001 H8 6AP 13 6AP HN21 1HN2 H 0 0 N N N -11.413 -15.406 10.884 3.781 -0.404 0.001 HN21 6AP 14 6AP HN22 2HN2 H 0 0 N N N -12.073 -13.842 11.394 3.182 -1.973 0.006 HN22 6AP 15 6AP HN61 1HN6 H 0 0 N N N -11.809 -10.191 7.573 0.916 3.278 -0.001 HN61 6AP 16 6AP HN62 2HN6 H 0 0 N N N -12.583 -10.328 9.004 -0.750 3.057 -0.001 HN62 6AP 17 # # 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 6AP N9 C8 SING Y N 1 6AP N9 C4 SING Y N 2 6AP N9 HN9 SING N N 3 6AP C8 N7 DOUB Y N 4 6AP C8 H8 SING N N 5 6AP N7 C5 SING Y N 6 6AP C5 C4 SING Y N 7 6AP C5 C6 DOUB Y N 8 6AP C4 N3 DOUB Y N 9 6AP N3 C2 SING Y N 10 6AP C2 N2 SING N N 11 6AP C2 N1 DOUB Y N 12 6AP N2 HN21 SING N N 13 6AP N2 HN22 SING N N 14 6AP N1 C6 SING Y N 15 6AP C6 N6 SING N N 16 6AP N6 HN61 SING N N 17 6AP N6 HN62 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 6AP SMILES ACDLabs 10.04 "n1c(c2ncnc2nc1N)N" 6AP SMILES_CANONICAL CACTVS 3.341 "Nc1nc(N)c2nc[nH]c2n1" 6AP SMILES CACTVS 3.341 "Nc1nc(N)c2nc[nH]c2n1" 6AP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)c(nc(n2)N)N" 6AP SMILES "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)c(nc(n2)N)N" 6AP InChI InChI 1.03 "InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)" 6AP InChIKey InChI 1.03 MSSXOMSJDRHRMC-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 6AP "SYSTEMATIC NAME" ACDLabs 10.04 "9H-purine-2,6-diamine" 6AP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "9H-purine-2,6-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6AP "Create component" 2005-10-10 RCSB 6AP "Modify descriptor" 2011-06-04 RCSB 6AP "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6AP _pdbx_chem_comp_synonyms.name "2,6-DIAMINOPURINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##