data_29G # _chem_comp.id 29G _chem_comp.name "pyrimido[4,5-d]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-11 _chem_comp.pdbx_modified_date 2014-07-11 _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 162.152 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 29G _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 4LX5 _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 29G NAB NAB N 0 1 N N N 4.581 15.158 2.918 0.562 2.703 -0.001 NAB 29G 1 29G CAJ CAJ C 0 1 Y N N 5.403 16.197 2.726 0.651 1.329 -0.002 CAJ 29G 2 29G NAG NAG N 0 1 Y N N 5.985 16.427 1.541 1.830 0.722 0.001 NAG 29G 3 29G C5 C5 C 0 1 Y N N 5.656 17.037 3.819 -0.514 0.525 -0.001 C5 29G 4 29G C6 C6 C 0 1 Y N N 5.063 16.787 5.057 -1.805 1.058 0.001 C6 29G 5 29G N1 N1 N 0 1 Y N N 5.363 17.654 6.129 -2.828 0.222 0.002 N1 29G 6 29G C2 C2 C 0 1 Y N N 6.234 18.742 5.932 -2.650 -1.090 0.001 C2 29G 7 29G N3 N3 N 0 1 Y N N 6.828 18.956 4.663 -1.461 -1.648 -0.001 N3 29G 8 29G C4 C4 C 0 1 Y N N 6.529 18.120 3.644 -0.362 -0.887 -0.002 C4 29G 9 29G NAH NAH N 0 1 Y N N 7.085 18.317 2.423 0.871 -1.400 -0.003 NAH 29G 10 29G CAI CAI C 0 1 Y N N 6.820 17.480 1.393 1.926 -0.604 0.000 CAI 29G 11 29G NAA NAA N 0 1 N N N 7.368 17.707 0.201 3.184 -1.174 0.003 NAA 29G 12 29G H1 H1 H 0 1 N N N 4.499 14.636 2.069 -0.308 3.133 0.001 H1 29G 13 29G H2 H2 H 0 1 N N N 4.950 14.569 3.637 1.368 3.241 0.002 H2 29G 14 29G H3 H3 H 0 1 N N N 4.392 15.952 5.191 -1.963 2.127 0.002 H3 29G 15 29G H4 H4 H 0 1 N N N 6.450 19.415 6.749 -3.521 -1.729 0.002 H4 29G 16 29G H5 H5 H 0 1 N N N 7.055 17.014 -0.448 3.972 -0.609 0.005 H5 29G 17 29G H6 H6 H 0 1 N N N 7.097 18.613 -0.123 3.278 -2.139 0.002 H6 29G 18 # 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 29G NAA CAI SING N N 1 29G CAI NAG DOUB Y N 2 29G CAI NAH SING Y N 3 29G NAG CAJ SING Y N 4 29G NAH C4 DOUB Y N 5 29G CAJ NAB SING N N 6 29G CAJ C5 DOUB Y N 7 29G C4 C5 SING Y N 8 29G C4 N3 SING Y N 9 29G C5 C6 SING Y N 10 29G N3 C2 DOUB Y N 11 29G C6 N1 DOUB Y N 12 29G C2 N1 SING Y N 13 29G NAB H1 SING N N 14 29G NAB H2 SING N N 15 29G C6 H3 SING N N 16 29G C2 H4 SING N N 17 29G NAA H5 SING N N 18 29G NAA H6 SING N N 19 # 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 29G SMILES ACDLabs 12.01 "n1cc2c(nc1)nc(nc2N)N" 29G InChI InChI 1.03 "InChI=1S/C6H6N6/c7-4-3-1-9-2-10-5(3)12-6(8)11-4/h1-2H,(H4,7,8,9,10,11,12)" 29G InChIKey InChI 1.03 CEXXKZCAMOMPLI-UHFFFAOYSA-N 29G SMILES_CANONICAL CACTVS 3.385 "Nc1nc(N)c2cncnc2n1" 29G SMILES CACTVS 3.385 "Nc1nc(N)c2cncnc2n1" 29G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c2c(nc(nc2ncn1)N)N" 29G SMILES "OpenEye OEToolkits" 1.7.6 "c1c2c(nc(nc2ncn1)N)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 29G "SYSTEMATIC NAME" ACDLabs 12.01 "pyrimido[4,5-d]pyrimidine-2,4-diamine" 29G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "pyrimido[4,5-d]pyrimidine-2,4-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 29G "Create component" 2013-09-11 RCSB 29G "Initial release" 2014-07-16 RCSB #