data_XHP # _chem_comp.id XHP _chem_comp.name "2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-12 _chem_comp.pdbx_modified_date 2012-03-09 _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 177.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XHP _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 3TYB _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 XHP N1 N1 N 0 1 N N N -77.778 84.207 92.501 1.322 -1.356 -0.000 N1 XHP 1 XHP C2 C2 C 0 1 N N N -78.533 83.977 91.499 2.287 -0.471 0.000 C2 XHP 2 XHP N2 N2 N 0 1 N N N -78.258 82.974 90.715 3.577 -0.927 0.000 N2 XHP 3 XHP N3 N3 N 0 1 N N N -79.624 84.745 91.216 2.086 0.877 0.000 N3 XHP 4 XHP C4 C4 C 0 1 N N N -79.988 85.802 91.974 0.841 1.403 0.000 C4 XHP 5 XHP O4 O4 O 0 1 N N N -80.976 86.469 91.701 0.664 2.606 -0.000 O4 XHP 6 XHP N5 N5 N 0 1 N N N -79.464 87.109 93.934 -1.529 0.898 -0.000 N5 XHP 7 XHP C6 C6 C 0 1 N N N -78.624 87.428 95.064 -2.578 0.061 -0.000 C6 XHP 8 XHP C7 C7 C 0 1 N N N -77.378 86.606 95.290 -2.326 -1.429 0.001 C7 XHP 9 XHP N8 N8 N 0 1 N N N -77.175 85.482 94.380 -0.928 -1.889 -0.001 N8 XHP 10 XHP C9 C9 C 0 1 N N N -77.997 85.306 93.415 0.024 -0.988 -0.000 C9 XHP 11 XHP C10 C10 C 0 1 N N N -79.173 86.145 93.153 -0.301 0.457 0.000 C10 XHP 12 XHP C6A C6A C 0 1 N N N -78.955 88.439 95.875 -3.831 0.540 0.000 C6A XHP 13 XHP HN2 HN2 H 0 1 N N N -77.464 82.396 90.902 3.754 -1.881 -0.000 HN2 XHP 14 XHP HN2A HN2A H 0 0 N N N -78.841 82.782 89.926 4.314 -0.297 0.000 HN2A XHP 15 XHP HN3 HN3 H 0 1 N N N -80.177 84.516 90.415 2.852 1.472 0.000 HN3 XHP 16 XHP H7 H7 H 0 1 N N N -76.516 87.280 95.175 -2.814 -1.849 0.880 H7 XHP 17 XHP H5 H5 H 0 1 N N N -77.437 86.196 96.309 -2.813 -1.850 -0.879 H5 XHP 18 XHP H6A H6A H 0 1 N N N -79.849 89.014 95.684 -4.002 1.607 -0.000 H6A XHP 19 XHP H6AA H6AA H 0 0 N N N -78.328 88.680 96.721 -4.669 -0.141 0.000 H6AA XHP 20 # 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 XHP N1 C9 SING N N 1 XHP C2 N1 DOUB N N 2 XHP N2 C2 SING N N 3 XHP N2 HN2 SING N N 4 XHP N2 HN2A SING N N 5 XHP N3 C2 SING N N 6 XHP N3 C4 SING N N 7 XHP N3 HN3 SING N N 8 XHP C4 C10 SING N N 9 XHP O4 C4 DOUB N N 10 XHP N5 C6 SING N N 11 XHP C6 C7 SING N N 12 XHP C6 C6A DOUB N N 13 XHP C7 H7 SING N N 14 XHP C7 H5 SING N N 15 XHP N8 C7 SING N N 16 XHP C9 N8 DOUB N N 17 XHP C10 N5 DOUB N N 18 XHP C10 C9 SING N N 19 XHP C6A H6A SING N N 20 XHP C6A H6AA SING N N 21 # 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 XHP SMILES ACDLabs 12.01 "O=C1C2=N\C(=C)CN=C2N=C(N)N1" XHP InChI InChI 1.03 "InChI=1S/C7H7N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h1-2H2,(H3,8,9,11,12,13)" XHP InChIKey InChI 1.03 CHIXTMVYEYYHIG-UHFFFAOYSA-N XHP SMILES_CANONICAL CACTVS 3.370 "NC1=NC2=NCC(=C)N=C2C(=O)N1" XHP SMILES CACTVS 3.370 "NC1=NC2=NCC(=C)N=C2C(=O)N1" XHP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C=C1CN=C2C(=N1)C(=O)NC(=N2)N" XHP SMILES "OpenEye OEToolkits" 1.7.2 "C=C1CN=C2C(=N1)C(=O)NC(=N2)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 XHP "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one" XHP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 2-azanyl-6-methylidene-3,7-dihydropteridin-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 XHP "Create component" 2011-10-12 RCSB XHP "Other modification" 2011-10-20 RCSB #