data_PE0 # _chem_comp.id PE0 _chem_comp.name PTERINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-07-28 _chem_comp.pdbx_modified_date 2011-06-04 _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 163.137 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PE0 _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 ? _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 PE0 C1 C1 C 0 1 Y N N -63.025 58.883 137.426 -0.541 0.000 -0.564 C1 PE0 1 PE0 C4 C4 C 0 1 Y N N -63.497 58.002 138.567 -1.373 0.000 0.650 C4 PE0 2 PE0 O4 O4 O 0 1 N N N -62.881 56.821 138.964 -2.588 0.001 0.583 O4 PE0 3 PE0 N2 N2 N 0 1 Y N N -64.645 58.576 139.136 -0.736 -0.004 1.844 N2 PE0 4 PE0 C3 C3 C 0 1 Y N N -64.920 60.113 139.174 0.625 0.000 1.900 C3 PE0 5 PE0 N6 N6 N 0 1 N N N -65.493 60.789 140.193 1.228 0.001 3.131 N6 PE0 6 PE0 N1 N1 N 0 1 Y N N -64.364 60.965 138.151 1.385 0.000 0.833 N1 PE0 7 PE0 C2 C2 C 0 1 Y N N -63.458 60.226 137.222 0.864 -0.000 -0.407 C2 PE0 8 PE0 N3 N3 N 0 1 Y N N -63.070 60.828 136.083 1.642 -0.000 -1.490 N3 PE0 9 PE0 C6 C6 C 0 1 Y N N -62.327 60.156 135.171 1.093 -0.000 -2.688 C6 PE0 10 PE0 C5 C5 C 0 1 Y N N -61.937 58.837 135.445 -0.290 0.000 -2.835 C5 PE0 11 PE0 N4 N4 N 0 1 Y N N -62.278 58.252 136.567 -1.076 0.000 -1.777 N4 PE0 12 PE0 HN2 HN2 H 0 1 N N N -65.279 57.876 139.521 -1.252 -0.004 2.666 HN2 PE0 13 PE0 HN61 1HN6 H 0 0 N N N -65.672 61.792 140.217 2.196 0.001 3.197 HN61 PE0 14 PE0 HN62 2HN6 H 0 0 N N N -64.946 60.572 141.026 0.687 0.005 3.936 HN62 PE0 15 PE0 H6 H6 H 0 1 N N N -62.048 60.667 134.234 1.723 -0.000 -3.565 H6 PE0 16 PE0 H5 H5 H 0 1 N N N -61.334 58.232 134.746 -0.724 0.000 -3.824 H5 PE0 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 PE0 C1 C4 SING Y N 1 PE0 C1 C2 DOUB Y N 2 PE0 C1 N4 SING Y N 3 PE0 C4 O4 DOUB N N 4 PE0 C4 N2 SING Y N 5 PE0 N2 C3 SING Y N 6 PE0 N2 HN2 SING N N 7 PE0 C3 N6 SING N N 8 PE0 C3 N1 DOUB Y N 9 PE0 N6 HN61 SING N N 10 PE0 N6 HN62 SING N N 11 PE0 N1 C2 SING Y N 12 PE0 C2 N3 SING Y N 13 PE0 N3 C6 DOUB Y N 14 PE0 C6 C5 SING Y N 15 PE0 C6 H6 SING N N 16 PE0 C5 N4 DOUB Y N 17 PE0 C5 H5 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 PE0 SMILES ACDLabs 10.04 "O=C1c2nccnc2N=C(N1)N" PE0 SMILES_CANONICAL CACTVS 3.341 "NC1=Nc2nccnc2C(=O)N1" PE0 SMILES CACTVS 3.341 "NC1=Nc2nccnc2C(=O)N1" PE0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cnc2c(n1)C(=O)NC(=N2)N" PE0 SMILES "OpenEye OEToolkits" 1.5.0 "c1cnc2c(n1)C(=O)NC(=N2)N" PE0 InChI InChI 1.03 "InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)" PE0 InChIKey InChI 1.03 HNXQXTQTPAJEJL-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 PE0 "SYSTEMATIC NAME" ACDLabs 10.04 "2-aminopteridin-4(3H)-one" PE0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-3H-pteridin-4-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PE0 "Create component" 2003-07-28 RCSB PE0 "Modify descriptor" 2011-06-04 RCSB #