data_9HX # _chem_comp.id 9HX _chem_comp.name 9-DEAZAHYPOXANTHINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-03-26 _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 135.123 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9HX _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 1I80 _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 9HX C9 C9 C 0 1 Y N N 0.169 44.204 2.843 0.901 0.000 -2.051 C9 9HX 1 9HX C8 C8 C 0 1 Y N N -0.769 45.082 3.336 -0.371 0.000 -2.496 C8 9HX 2 9HX N7 N7 N 0 1 Y N N -1.326 44.604 4.472 -1.222 0.000 -1.434 N7 9HX 3 9HX C5 C5 C 0 1 Y N N -0.742 43.393 4.718 -0.483 -0.005 -0.274 C5 9HX 4 9HX C6 C6 C 0 1 Y N N -0.924 42.448 5.759 -0.808 0.000 1.097 C6 9HX 5 9HX O6 O6 O 0 1 N N N -1.690 42.476 6.734 -1.972 0.000 1.463 O6 9HX 6 9HX N1 N1 N 0 1 Y N N -0.080 41.339 5.584 0.199 0.000 1.997 N1 9HX 7 9HX C2 C2 C 0 1 Y N N 0.831 41.147 4.555 1.493 0.000 1.584 C2 9HX 8 9HX N3 N3 N 0 1 Y N N 0.990 42.044 3.584 1.817 0.000 0.323 N3 9HX 9 9HX C4 C4 C 0 1 Y N N 0.186 43.139 3.722 0.866 0.000 -0.640 C4 9HX 10 9HX H9 H9 H 0 1 N N N 0.779 44.328 1.933 1.790 0.001 -2.665 H9 9HX 11 9HX H8 H8 H 0 1 N N N -1.040 46.048 2.877 -0.669 0.001 -3.534 H8 9HX 12 9HX HN7 HN7 H 0 1 N N N -2.043 45.064 5.031 -2.191 0.000 -1.486 HN7 9HX 13 9HX HN1 HN1 H 0 1 N N N -0.134 40.593 6.278 -0.002 0.001 2.945 HN1 9HX 14 9HX H2 H2 H 0 1 N N N 1.457 40.240 4.506 2.278 0.000 2.325 H2 9HX 15 # 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 9HX C9 C8 DOUB Y N 1 9HX C9 C4 SING Y N 2 9HX C9 H9 SING N N 3 9HX C8 N7 SING Y N 4 9HX C8 H8 SING N N 5 9HX N7 C5 SING Y N 6 9HX N7 HN7 SING N N 7 9HX C5 C6 SING Y N 8 9HX C5 C4 DOUB Y N 9 9HX C6 O6 DOUB N N 10 9HX C6 N1 SING Y N 11 9HX N1 C2 SING Y N 12 9HX N1 HN1 SING N N 13 9HX C2 N3 DOUB Y N 14 9HX C2 H2 SING N N 15 9HX N3 C4 SING Y N 16 # 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 9HX SMILES ACDLabs 10.04 "O=C1c2c(N=CN1)ccn2" 9HX SMILES_CANONICAL CACTVS 3.341 "O=C1NC=Nc2cc[nH]c12" 9HX SMILES CACTVS 3.341 "O=C1NC=Nc2cc[nH]c12" 9HX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c[nH]c2c1N=CNC2=O" 9HX SMILES "OpenEye OEToolkits" 1.5.0 "c1c[nH]c2c1N=CNC2=O" 9HX InChI InChI 1.03 "InChI=1S/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)" 9HX InChIKey InChI 1.03 UWMXUDUWVFWJPX-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 9HX "SYSTEMATIC NAME" ACDLabs 10.04 "3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one" 9HX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3,5-dihydropyrrolo[2,3-e]pyrimidin-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 9HX "Create component" 2001-03-26 RCSB 9HX "Modify descriptor" 2011-06-04 RCSB #