data_229 # _chem_comp.id 229 _chem_comp.name "7-({[(1R,2S)-2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL]AMINO}METHYL)-3,5-DIHYDRO-4H-PYRROLO[3,2-D]PYRIMIDIN-4-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-03-14 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 268.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 229 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 229 O4 O4 O 0 1 N N N -10.055 5.054 -2.749 3.429 -4.237 0.211 O4 229 1 229 C11 C11 C 0 1 N N N -10.379 4.071 -3.757 2.430 -3.472 0.879 C11 229 2 229 C6 C6 C 0 1 N N N -11.431 3.133 -3.175 1.494 -4.424 1.621 C6 229 3 229 O3 O3 O 0 1 N N N -10.875 2.458 -2.057 2.263 -5.254 2.493 O3 229 4 229 C8 C8 C 0 1 N N N -12.541 3.910 -2.500 0.390 -3.695 2.409 C8 229 5 229 C3 C3 C 0 1 N N N -13.332 2.796 -1.814 0.976 -2.731 3.443 C3 229 6 229 O2 O2 O 0 1 N N N -14.550 3.300 -1.235 -0.084 -2.083 4.138 O2 229 7 229 N2 N2 N 0 1 N N N -11.991 4.842 -1.507 -0.510 -2.978 1.530 N2 229 8 229 C10 C10 C 0 1 N N N -12.928 5.786 -0.944 -1.137 -3.878 0.566 C10 229 9 229 C4 C4 C 0 1 N N N -12.749 7.033 -1.746 -2.057 -3.147 -0.369 C4 229 10 229 C1 C1 C 0 1 N N N -13.292 7.433 -3.068 -1.718 -2.579 -1.590 C1 229 11 229 N4 N4 N 0 1 N N N -14.169 6.876 -3.940 -0.462 -2.560 -2.214 N4 229 12 229 C7 C7 C 0 1 N N N -14.466 7.568 -5.062 -0.487 -1.942 -3.358 C7 229 13 229 N3 N3 N 0 1 N N N -13.940 8.795 -5.361 -1.588 -1.342 -3.964 N3 229 14 229 C9 C9 C 0 1 N N N -11.874 8.042 -1.385 -3.388 -2.925 -0.159 C9 229 15 229 N1 N1 N 0 1 N N N -11.863 9.018 -2.324 -3.869 -2.225 -1.243 N1 229 16 229 C2 C2 C 0 1 N N N -12.702 8.735 -3.354 -2.847 -2.008 -2.127 C2 229 17 229 C5 C5 C 0 1 N N N -13.070 9.372 -4.523 -2.860 -1.328 -3.390 C5 229 18 229 O1 O1 O 0 1 N N N -12.503 10.554 -4.813 -3.845 -0.807 -3.903 O1 229 19 229 HO4 HO4 H 0 1 N N N -9.984 4.629 -1.903 4.029 -3.602 -0.211 HO4 229 20 229 H111 1H11 H 0 0 N N N -10.774 4.569 -4.655 2.940 -2.790 1.566 H111 229 21 229 H112 2H11 H 0 0 N N N -9.480 3.506 -4.044 1.886 -2.894 0.125 H112 229 22 229 H6 H6 H 0 1 N N N -11.771 2.497 -4.005 1.028 -5.101 0.895 H6 229 23 229 HO3 HO3 H 0 1 N N N -10.751 1.541 -2.270 2.836 -5.789 1.924 HO3 229 24 229 H8 H8 H 0 1 N N N -13.139 4.526 -3.188 -0.234 -4.437 2.921 H8 229 25 229 H31 1H3 H 0 1 N N N -13.584 2.028 -2.560 1.599 -1.962 2.973 H31 229 26 229 H32 2H3 H 0 1 N N N -12.712 2.374 -1.009 1.576 -3.273 4.181 H32 229 27 229 HO2 HO2 H 0 1 N N N -14.434 3.411 -0.299 0.229 -1.931 5.043 HO2 229 28 229 HN2 HN2 H 0 1 N N N -11.627 4.295 -0.753 -1.241 -2.524 2.082 HN2 229 29 229 H101 1H10 H 0 0 N N N -13.959 5.412 -1.022 -1.685 -4.643 1.127 H101 229 30 229 H102 2H10 H 0 0 N N N -12.746 5.956 0.127 -0.340 -4.387 0.015 H102 229 31 229 H7 H7 H 0 1 N N N -15.159 7.127 -5.763 0.427 -1.847 -3.965 H7 229 32 229 HN3 HN3 H 0 1 N N N -14.205 9.261 -6.205 -1.463 -0.890 -4.866 HN3 229 33 229 H9 H9 H 0 1 N N N -11.283 8.050 -0.481 -4.053 -3.192 0.651 H9 229 34 229 HN1 HN1 H 0 1 N N N -11.305 9.846 -2.266 -4.826 -1.922 -1.363 HN1 229 35 # 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 229 O4 C11 SING N N 1 229 O4 HO4 SING N N 2 229 C11 C6 SING N N 3 229 C11 H111 SING N N 4 229 C11 H112 SING N N 5 229 C6 C8 SING N N 6 229 C6 O3 SING N N 7 229 C6 H6 SING N N 8 229 O3 HO3 SING N N 9 229 C8 C3 SING N N 10 229 C8 N2 SING N N 11 229 C8 H8 SING N N 12 229 C3 O2 SING N N 13 229 C3 H31 SING N N 14 229 C3 H32 SING N N 15 229 O2 HO2 SING N N 16 229 N2 C10 SING N N 17 229 N2 HN2 SING N N 18 229 C10 C4 SING N N 19 229 C10 H101 SING N N 20 229 C10 H102 SING N N 21 229 C4 C1 SING N N 22 229 C4 C9 DOUB N N 23 229 C1 N4 SING N N 24 229 C1 C2 DOUB N N 25 229 N4 C7 DOUB N N 26 229 C7 N3 SING N N 27 229 C7 H7 SING N N 28 229 N3 C5 SING N N 29 229 N3 HN3 SING N N 30 229 C9 N1 SING N N 31 229 C9 H9 SING N N 32 229 N1 C2 SING N N 33 229 N1 HN1 SING N N 34 229 C2 C5 SING N N 35 229 C5 O1 DOUB N N 36 # 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 229 SMILES ACDLabs 10.04 "O=C1c2c(N=CN1)c(cn2)CNC(C(O)CO)CO" 229 SMILES_CANONICAL CACTVS 3.341 "OC[C@@H](O)[C@@H](CO)NCc1c[nH]c2C(=O)NC=Nc12" 229 SMILES CACTVS 3.341 "OC[CH](O)[CH](CO)NCc1c[nH]c2C(=O)NC=Nc12" 229 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(c2c([nH]1)C(=O)NC=N2)CN[C@H](CO)[C@@H](CO)O" 229 SMILES "OpenEye OEToolkits" 1.5.0 "c1c(c2c([nH]1)C(=O)NC=N2)CNC(CO)C(CO)O" 229 InChI InChI 1.03 "InChI=1S/C11H16N4O4/c16-3-7(8(18)4-17)12-1-6-2-13-10-9(6)14-5-15-11(10)19/h2,5,7-8,12-13,16-18H,1,3-4H2,(H,14,15,19)/t7-,8-/m1/s1" 229 InChIKey InChI 1.03 CGYSFECPLYEOMH-HTQZYQBOSA-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 229 "SYSTEMATIC NAME" ACDLabs 10.04 "7-({[(1R,2S)-2,3-dihydroxy-1-(hydroxymethyl)propyl]amino}methyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one" 229 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "7-[[[(2R,3S)-1,3,4-trihydroxybutan-2-yl]amino]methyl]-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 229 "Create component" 2007-03-14 PDBJ 229 "Modify descriptor" 2011-06-04 RCSB #