data_PRF # _chem_comp.id PRF _chem_comp.name 7-DEAZA-7-AMINOMETHYL-GUANINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-02-14 _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 179.179 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PRF _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 1EFZ _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 PRF N1 N1 N 0 1 N N N 17.038 17.322 23.825 1.131 0.003 -1.926 N1 PRF 1 PRF C2 C2 C 0 1 N N N 15.705 16.973 23.651 -0.113 0.005 -2.482 C2 PRF 2 PRF N3 N3 N 0 1 N N N 15.222 16.783 22.459 -1.204 0.000 -1.751 N3 PRF 3 PRF C4 C4 C 0 1 Y N N 16.068 16.940 21.273 -1.143 -0.005 -0.411 C4 PRF 4 PRF C5 C5 C 0 1 Y N N 17.352 17.283 21.400 0.110 -0.001 0.214 C5 PRF 5 PRF C6 C6 C 0 1 N N N 17.897 17.489 22.765 1.276 -0.002 -0.582 C6 PRF 6 PRF O6 O6 O 0 1 N N N 19.064 17.796 22.887 2.383 -0.003 -0.071 O6 PRF 7 PRF C7 C7 C 0 1 Y N N 17.829 17.333 20.009 -0.149 -0.012 1.653 C7 PRF 8 PRF C10 C10 C 0 1 N N N 19.202 17.662 19.513 0.881 -0.016 2.753 C10 PRF 9 PRF N11 N11 N 0 1 N N N 19.497 17.720 18.057 0.204 -0.021 4.057 N11 PRF 10 PRF C8 C8 C 0 1 Y N N 16.788 17.024 19.253 -1.483 -0.014 1.805 C8 PRF 11 PRF N9 N9 N 0 1 Y N N 15.770 16.798 20.015 -2.087 -0.009 0.572 N9 PRF 12 PRF N2 N2 N 0 1 N N N 14.972 16.846 24.706 -0.230 0.011 -3.849 N2 PRF 13 PRF H91 1H9 H 0 1 N N N 17.400 17.461 24.768 1.915 0.007 -2.497 H91 PRF 14 PRF H101 1H10 H 0 0 N N N 19.511 18.632 19.967 1.503 0.874 2.670 H101 PRF 15 PRF H102 2H10 H 0 0 N N N 19.919 16.950 19.983 1.505 -0.905 2.664 H102 PRF 16 PRF H111 1H11 H 0 0 N N N 20.432 17.944 17.718 0.929 -0.023 4.760 H111 PRF 17 PRF H112 2H11 H 0 0 N N N 18.840 18.371 17.626 -0.275 0.862 4.139 H112 PRF 18 PRF H81 1H8 H 0 1 N N N 16.771 16.963 18.151 -2.002 -0.018 2.752 H81 PRF 19 PRF HN91 1HN9 H 0 0 N N N 14.846 16.539 19.667 -3.046 -0.009 0.423 HN91 PRF 20 PRF HN21 1HN2 H 0 0 N N N 13.993 16.589 24.578 -1.108 0.012 -4.261 HN21 PRF 21 PRF HN22 2HN2 H 0 0 N N N 15.024 17.703 25.256 0.565 0.014 -4.404 HN22 PRF 22 # 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 PRF N1 C2 SING N N 1 PRF N1 C6 SING N N 2 PRF N1 H91 SING N N 3 PRF C2 N3 DOUB N N 4 PRF C2 N2 SING N N 5 PRF N3 C4 SING N N 6 PRF C4 C5 DOUB Y N 7 PRF C4 N9 SING Y N 8 PRF C5 C6 SING N N 9 PRF C5 C7 SING Y N 10 PRF C6 O6 DOUB N N 11 PRF C7 C10 SING N N 12 PRF C7 C8 DOUB Y N 13 PRF C10 N11 SING N N 14 PRF C10 H101 SING N N 15 PRF C10 H102 SING N N 16 PRF N11 H111 SING N N 17 PRF N11 H112 SING N N 18 PRF C8 N9 SING Y N 19 PRF C8 H81 SING N N 20 PRF N9 HN91 SING N N 21 PRF N2 HN21 SING N N 22 PRF N2 HN22 SING N N 23 # 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 PRF SMILES ACDLabs 10.04 "O=C1c2c(cnc2N=C(N1)N)CN" PRF SMILES_CANONICAL CACTVS 3.341 "NCc1c[nH]c2N=C(N)NC(=O)c12" PRF SMILES CACTVS 3.341 "NCc1c[nH]c2N=C(N)NC(=O)c12" PRF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(c2c([nH]1)N=C(NC2=O)N)CN" PRF SMILES "OpenEye OEToolkits" 1.5.0 "c1c(c2c([nH]1)N=C(NC2=O)N)CN" PRF InChI InChI 1.03 "InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)" PRF InChIKey InChI 1.03 MEYMBLGOKYDGLZ-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 PRF "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-5-(aminomethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one" PRF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-5-(aminomethyl)-3,7-dihydropyrrolo[3,2-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 PRF "Create component" 2000-02-14 RCSB PRF "Modify descriptor" 2011-06-04 RCSB #