data_JP3 # _chem_comp.id JP3 _chem_comp.name "2-amino-N-(furan-2-ylmethyl)-4-oxo-3,4-dihydropteridine-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-14 _chem_comp.pdbx_modified_date 2011-06-17 _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 286.246 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JP3 _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 3PX9 _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 JP3 C1 C1 C 0 1 N N N 2.347 3.354 8.208 -3.503 2.014 0.006 C1 JP3 1 JP3 N1 N1 N 0 1 N N N 3.423 3.027 8.943 -3.797 3.353 0.004 N1 JP3 2 JP3 O1 O1 O 0 1 N N N -1.091 3.078 8.346 -5.199 -1.017 -0.013 O1 JP3 3 JP3 C2 C2 C 0 1 N N N 0.026 3.373 7.934 -4.290 -0.208 -0.004 C2 JP3 4 JP3 N2 N2 N 0 1 N N N 1.114 3.035 8.689 -4.534 1.123 -0.005 N2 JP3 5 JP3 O2 O2 O 0 1 N N N 2.071 6.443 2.814 1.451 -2.869 -0.002 O2 JP3 6 JP3 C3 C3 C 0 1 Y N N 0.201 4.056 6.640 -2.880 -0.642 -0.002 C3 JP3 7 JP3 N3 N3 N 0 1 N N N 2.567 3.967 7.028 -2.244 1.653 0.013 N3 JP3 8 JP3 O3 O3 O 0 1 Y N N 0.496 9.846 2.359 4.856 0.730 -1.051 O3 JP3 9 JP3 C4 C4 C 0 1 Y N N 1.566 4.367 6.224 -1.877 0.357 0.009 C4 JP3 10 JP3 N4 N4 N 0 1 Y N N 1.775 5.015 5.057 -0.596 -0.001 0.011 N4 JP3 11 JP3 C5 C5 C 0 1 Y N N 0.687 5.376 4.306 -0.275 -1.288 0.003 C5 JP3 12 JP3 N5 N5 N 0 1 Y N N -0.820 4.416 5.854 -2.546 -1.924 -0.012 N5 JP3 13 JP3 C6 C6 C 0 1 Y N N -0.608 5.093 4.724 -1.273 -2.268 -0.009 C6 JP3 14 JP3 N6 N6 N 0 1 N N N -0.090 6.798 2.458 2.119 -0.752 0.016 N6 JP3 15 JP3 C7 C7 C 0 1 N N N 0.908 6.202 3.109 1.153 -1.692 0.005 C7 JP3 16 JP3 C8 C8 C 0 1 N N N 0.145 7.523 1.180 3.528 -1.150 0.019 C8 JP3 17 JP3 C9 C9 C 0 1 Y N N -0.042 9.045 1.342 4.398 0.081 0.032 C9 JP3 18 JP3 C10 C10 C 0 1 Y N N -0.767 9.891 0.473 4.848 0.715 1.129 C10 JP3 19 JP3 C11 C11 C 0 1 Y N N -0.674 11.185 0.986 5.622 1.810 0.682 C11 JP3 20 JP3 C12 C12 C 0 1 Y N N 0.101 11.167 2.149 5.598 1.780 -0.663 C12 JP3 21 JP3 HN1 HN1 H 0 1 N N N 4.341 3.240 8.608 -4.722 3.646 -0.004 HN1 JP3 22 JP3 HN1A HN1A H 0 0 N N N 3.306 2.571 9.825 -3.082 4.007 0.012 HN1A JP3 23 JP3 HN2 HN2 H 0 1 N N N 1.008 2.568 9.567 -5.449 1.445 -0.014 HN2 JP3 24 JP3 H6 H6 H 0 1 N N N -1.448 5.423 4.131 -1.000 -3.313 -0.016 H6 JP3 25 JP3 HN6 HN6 H 0 1 N N N -1.015 6.757 2.836 1.880 0.189 0.023 HN6 JP3 26 JP3 H8 H8 H 0 1 N N N 1.175 7.328 0.848 3.735 -1.750 0.905 H8 JP3 27 JP3 H8A H8A H 0 1 N N N -0.572 7.157 0.430 3.742 -1.736 -0.875 H8A JP3 28 JP3 H10 H10 H 0 1 N N N -1.294 9.592 -0.421 4.654 0.441 2.156 H10 JP3 29 JP3 H11 H11 H 0 1 N N N -1.129 12.063 0.552 6.133 2.533 1.300 H11 JP3 30 JP3 H12 H12 H 0 1 N N N 0.348 12.016 2.769 6.093 2.481 -1.319 H12 JP3 31 # 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 JP3 N3 C1 DOUB N N 1 JP3 C1 N2 SING N N 2 JP3 C1 N1 SING N N 3 JP3 N1 HN1 SING N N 4 JP3 N1 HN1A SING N N 5 JP3 C2 O1 DOUB N N 6 JP3 C3 C2 SING N N 7 JP3 C2 N2 SING N N 8 JP3 N2 HN2 SING N N 9 JP3 O2 C7 DOUB N N 10 JP3 N5 C3 DOUB Y N 11 JP3 C4 C3 SING Y N 12 JP3 C4 N3 SING N N 13 JP3 C9 O3 SING Y N 14 JP3 C12 O3 SING Y N 15 JP3 N4 C4 DOUB Y N 16 JP3 C5 N4 SING Y N 17 JP3 C7 C5 SING N N 18 JP3 C5 C6 DOUB Y N 19 JP3 C6 N5 SING Y N 20 JP3 C6 H6 SING N N 21 JP3 C8 N6 SING N N 22 JP3 N6 C7 SING N N 23 JP3 N6 HN6 SING N N 24 JP3 C8 C9 SING N N 25 JP3 C8 H8 SING N N 26 JP3 C8 H8A SING N N 27 JP3 C10 C9 DOUB Y N 28 JP3 C10 C11 SING Y N 29 JP3 C10 H10 SING N N 30 JP3 C11 C12 DOUB Y N 31 JP3 C11 H11 SING N N 32 JP3 C12 H12 SING N N 33 # 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 JP3 SMILES ACDLabs 12.01 "O=C(NCc1occc1)c2nc3N=C(N)NC(=O)c3nc2" JP3 SMILES_CANONICAL CACTVS 3.370 "NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCc3occc3" JP3 SMILES CACTVS 3.370 "NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCc3occc3" JP3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(oc1)CNC(=O)c2cnc3c(n2)N=C(NC3=O)N" JP3 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(oc1)CNC(=O)c2cnc3c(n2)N=C(NC3=O)N" JP3 InChI InChI 1.03 "InChI=1S/C12H10N6O3/c13-12-17-9-8(11(20)18-12)14-5-7(16-9)10(19)15-4-6-2-1-3-21-6/h1-3,5H,4H2,(H,15,19)(H3,13,16,17,18,20)" JP3 InChIKey InChI 1.03 UUEDARIHQQJVFX-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 JP3 "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-N-(furan-2-ylmethyl)-4-oxo-3,4-dihydropteridine-7-carboxamide" JP3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-azanyl-N-(furan-2-ylmethyl)-4-oxo-3H-pteridine-7-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JP3 "Create component" 2010-12-14 RCSB JP3 "Modify aromatic_flag" 2011-06-04 RCSB JP3 "Modify descriptor" 2011-06-04 RCSB #