data_3DD # _chem_comp.id 3DD _chem_comp.name "(2R,3R)-4-(4-AMINO-1H-IMIDAZO[4,5-C]PYRIDIN-1-YL)-2,3-DIHYDROXYBUTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-05 _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 252.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3DD _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 ? _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 3DD N9 N9 N 0 1 Y N N 20.180 13.055 53.606 0.650 -0.710 0.795 N9 3DD 1 3DD C8 C8 C 0 1 Y N N 19.557 11.882 53.316 1.226 -1.937 0.656 C8 3DD 2 3DD N7 N7 N 0 1 Y N N 19.983 11.369 52.232 2.433 -1.812 0.187 N7 3DD 3 3DD C5 C5 C 0 1 Y N N 20.918 12.150 51.715 2.710 -0.500 -0.011 C5 3DD 4 3DD C6 C6 C 0 1 Y N N 21.747 12.088 50.532 3.827 0.211 -0.477 C6 3DD 5 3DD N6 N6 N 0 1 N N N 21.645 11.029 49.649 4.971 -0.472 -0.868 N6 3DD 6 3DD N1 N1 N 0 1 Y N N 22.630 13.116 50.325 3.787 1.531 -0.549 N1 3DD 7 3DD C2 C2 C 0 1 Y N N 22.741 14.183 51.198 2.721 2.226 -0.188 C2 3DD 8 3DD C3 C3 C 0 1 Y N N 21.970 14.272 52.332 1.594 1.613 0.282 C3 3DD 9 3DD C4 C4 C 0 1 Y N N 21.070 13.296 52.614 1.571 0.223 0.383 C4 3DD 10 3DD "C1'" "C1'" C 0 1 N N N 19.849 13.811 54.817 -0.701 -0.436 1.292 "C1'" 3DD 11 3DD "C2'" "C2'" C 0 1 N N R 19.007 15.044 54.589 -1.663 -0.306 0.110 "C2'" 3DD 12 3DD "O2'" "O2'" O 0 1 N N N 17.943 14.730 53.694 -1.756 -1.560 -0.568 "O2'" 3DD 13 3DD "C3'" "C3'" C 0 1 N N R 18.415 15.574 55.938 -3.046 0.103 0.620 "C3'" 3DD 14 3DD "O3'" "O3'" O 0 1 N N N 19.330 15.812 57.042 -2.952 1.358 1.298 "O3'" 3DD 15 3DD "C4'" "C4'" C 0 1 N N N 17.667 16.809 55.665 -3.993 0.231 -0.545 "C4'" 3DD 16 3DD O4A O4A O 0 1 N N N 17.181 17.401 56.582 -4.316 -0.851 -1.270 O4A 3DD 17 3DD O4B O4B O 0 1 N N N 17.529 17.267 54.392 -4.463 1.308 -0.826 O4B 3DD 18 3DD H8 H8 H 0 1 N N N 18.790 11.438 53.933 0.750 -2.875 0.900 H8 3DD 19 3DD HN61 1HN6 H 0 0 N N N 21.024 10.251 49.740 5.741 0.019 -1.194 HN61 3DD 20 3DD HN62 2HN6 H 0 0 N N N 22.296 11.171 48.904 5.001 -1.440 -0.812 HN62 3DD 21 3DD H2 H2 H 0 1 N N N 23.452 14.967 50.983 2.741 3.303 -0.267 H2 3DD 22 3DD H3 H3 H 0 1 N N N 22.080 15.116 52.997 0.733 2.197 0.573 H3 3DD 23 3DD "H1'1" "1H1'" H 0 0 N N N 20.804 14.160 55.236 -1.024 -1.254 1.935 "H1'1" 3DD 24 3DD "H1'2" "2H1'" H 0 0 N N N 19.287 13.142 55.485 -0.697 0.494 1.861 "H1'2" 3DD 25 3DD "H2'" "H2'" H 0 1 N N N 19.645 15.829 54.156 -1.291 0.453 -0.579 "H2'" 3DD 26 3DD "HO2'" "HO2'" H 0 0 N N N 17.130 14.660 54.180 -2.088 -2.201 0.075 "HO2'" 3DD 27 3DD "H3'" "H3'" H 0 1 N N N 17.792 14.742 56.298 -3.417 -0.655 1.309 "H3'" 3DD 28 3DD "HO3'" "HO3'" H 0 0 N N N 20.219 15.864 56.711 -2.620 1.999 0.655 "HO3'" 3DD 29 3DD HO4A HO4A H 0 0 N N N 16.730 18.172 56.258 -4.924 -0.769 -2.017 HO4A 3DD 30 # 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 3DD N9 C8 SING Y N 1 3DD N9 C4 SING Y N 2 3DD N9 "C1'" SING N N 3 3DD C8 N7 DOUB Y N 4 3DD C8 H8 SING N N 5 3DD N7 C5 SING Y N 6 3DD C5 C6 SING Y N 7 3DD C5 C4 DOUB Y N 8 3DD C6 N6 SING N N 9 3DD C6 N1 DOUB Y N 10 3DD N6 HN61 SING N N 11 3DD N6 HN62 SING N N 12 3DD N1 C2 SING Y N 13 3DD C2 C3 DOUB Y N 14 3DD C2 H2 SING N N 15 3DD C3 C4 SING Y N 16 3DD C3 H3 SING N N 17 3DD "C1'" "C2'" SING N N 18 3DD "C1'" "H1'1" SING N N 19 3DD "C1'" "H1'2" SING N N 20 3DD "C2'" "O2'" SING N N 21 3DD "C2'" "C3'" SING N N 22 3DD "C2'" "H2'" SING N N 23 3DD "O2'" "HO2'" SING N N 24 3DD "C3'" "O3'" SING N N 25 3DD "C3'" "C4'" SING N N 26 3DD "C3'" "H3'" SING N N 27 3DD "O3'" "HO3'" SING N N 28 3DD "C4'" O4A SING N N 29 3DD "C4'" O4B DOUB N N 30 3DD O4A HO4A SING N N 31 # 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 3DD SMILES ACDLabs 10.04 "O=C(O)C(O)C(O)Cn1c2ccnc(c2nc1)N" 3DD SMILES_CANONICAL CACTVS 3.341 "Nc1nccc2n(C[C@@H](O)[C@@H](O)C(O)=O)cnc12" 3DD SMILES CACTVS 3.341 "Nc1nccc2n(C[CH](O)[CH](O)C(O)=O)cnc12" 3DD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cnc(c2c1n(cn2)C[C@H]([C@H](C(=O)O)O)O)N" 3DD SMILES "OpenEye OEToolkits" 1.5.0 "c1cnc(c2c1n(cn2)CC(C(C(=O)O)O)O)N" 3DD InChI InChI 1.03 "InChI=1S/C10H12N4O4/c11-9-7-5(1-2-12-9)14(4-13-7)3-6(15)8(16)10(17)18/h1-2,4,6,8,15-16H,3H2,(H2,11,12)(H,17,18)/t6-,8-/m1/s1" 3DD InChIKey InChI 1.03 PBWCZGPIALILAS-HTRCEHHLSA-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 3DD "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3R)-4-(4-amino-1H-imidazo[4,5-c]pyridin-1-yl)-2,3-dihydroxybutanoic acid" 3DD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R)-4-(4-aminoimidazo[4,5-c]pyridin-1-yl)-2,3-dihydroxy-butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3DD "Create component" 2006-06-05 RCSB 3DD "Modify descriptor" 2011-06-04 RCSB #