data_Q44 # _chem_comp.id Q44 _chem_comp.name "N-(6-oxo-6,9-dihydro-3H-purin-2-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-19 _chem_comp.pdbx_modified_date 2020-07-17 _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 193.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q44 _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 6UC7 _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 Q44 C02 C1 C 0 1 N N N 12.087 10.005 7.788 0.641 -1.338 0.002 C02 Q44 1 Q44 C03 C2 C 0 1 Y N N 11.566 10.886 6.687 1.801 -0.442 0.001 C03 Q44 2 Q44 C04 C3 C 0 1 Y N N 11.127 12.136 6.967 1.570 0.929 -0.000 C04 Q44 3 Q44 C06 C4 C 0 1 Y N N 10.885 11.811 4.803 3.732 0.535 -0.000 C06 Q44 4 Q44 C09 C5 C 0 1 N N N 11.658 11.793 9.383 -0.761 0.506 0.000 C09 Q44 5 Q44 C11 C6 C 0 1 N N N 12.171 11.488 11.764 -3.095 0.157 -0.000 C11 Q44 6 Q44 C12 C7 C 0 1 N N N 12.193 12.044 13.169 -4.500 0.700 -0.001 C12 Q44 7 Q44 N05 N1 N 0 1 Y N N 10.711 12.712 5.800 2.794 1.525 -0.001 N05 Q44 8 Q44 N07 N2 N 0 1 Y N N 11.410 10.681 5.343 3.142 -0.626 0.001 N07 Q44 9 Q44 N08 N3 N 0 1 N N N 11.162 12.628 8.331 0.276 1.382 -0.000 N08 Q44 10 Q44 N10 N4 N 0 1 N N N 11.685 12.298 10.707 -2.045 1.002 -0.001 N10 Q44 11 Q44 N14 N5 N 0 1 N N N 12.117 10.480 9.101 -0.588 -0.796 0.002 N14 Q44 12 Q44 O01 O1 O 0 1 N N N 12.477 8.887 7.535 0.789 -2.550 -0.003 O01 Q44 13 Q44 O13 O2 O 0 1 N N N 12.565 10.358 11.546 -2.908 -1.041 0.001 O13 Q44 14 Q44 H1 H1 H 0 1 N N N 10.648 11.965 3.761 4.801 0.690 -0.001 H1 Q44 15 Q44 H2 H2 H 0 1 N N N 12.596 11.287 13.857 -4.839 0.830 -1.029 H2 Q44 16 Q44 H3 H3 H 0 1 N N N 12.829 12.941 13.198 -5.160 0.001 0.513 H3 Q44 17 Q44 H4 H4 H 0 1 N N N 11.170 12.310 13.474 -4.518 1.661 0.512 H4 Q44 18 Q44 H5 H5 H 0 1 N N N 10.343 13.636 5.699 2.967 2.479 -0.001 H5 Q44 19 Q44 H7 H7 H 0 1 N N N 10.839 13.552 8.537 0.101 2.336 -0.001 H7 Q44 20 Q44 H8 H8 H 0 1 N N N 11.361 13.225 10.895 -2.195 1.961 -0.001 H8 Q44 21 # # 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 Q44 C06 N07 DOUB Y N 1 Q44 C06 N05 SING Y N 2 Q44 N07 C03 SING Y N 3 Q44 N05 C04 SING Y N 4 Q44 C03 C04 DOUB Y N 5 Q44 C03 C02 SING N N 6 Q44 C04 N08 SING N N 7 Q44 O01 C02 DOUB N N 8 Q44 C02 N14 SING N N 9 Q44 N08 C09 SING N N 10 Q44 N14 C09 DOUB N N 11 Q44 C09 N10 SING N N 12 Q44 N10 C11 SING N N 13 Q44 O13 C11 DOUB N N 14 Q44 C11 C12 SING N N 15 Q44 C06 H1 SING N N 16 Q44 C12 H2 SING N N 17 Q44 C12 H3 SING N N 18 Q44 C12 H4 SING N N 19 Q44 N05 H5 SING N N 20 Q44 N08 H7 SING N N 21 Q44 N10 H8 SING N N 22 # # 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 Q44 SMILES ACDLabs 12.01 "C1(N=C(NC(C)=O)Nc2c1ncn2)=O" Q44 InChI InChI 1.03 "InChI=1S/C7H7N5O2/c1-3(13)10-7-11-5-4(6(14)12-7)8-2-9-5/h2H,1H3,(H3,8,9,10,11,12,13,14)" Q44 InChIKey InChI 1.03 MXSMRDDXWJSGMC-UHFFFAOYSA-N Q44 SMILES_CANONICAL CACTVS 3.385 "CC(=O)NC1=NC(=O)c2nc[nH]c2N1" Q44 SMILES CACTVS 3.385 "CC(=O)NC1=NC(=O)c2nc[nH]c2N1" Q44 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1=NC(=O)c2c([nH]cn2)N1" Q44 SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1=NC(=O)c2c([nH]cn2)N1" # # 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 Q44 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(6-oxo-6,9-dihydro-3H-purin-2-yl)acetamide" Q44 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(6-oxidanylidene-3,9-dihydropurin-2-yl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q44 "Create component" 2019-09-19 RCSB Q44 "Initial release" 2020-07-22 RCSB ##