data_1N5 # _chem_comp.id 1N5 _chem_comp.name "(2R,4S)-2,4,7-trihydroxyheptanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-01 _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 178.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1N5 _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 3CXO _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 1N5 C1 C1 C 0 1 N N N 26.098 14.696 50.139 3.256 0.220 -0.191 C1 1N5 1 1N5 C2 C2 C 0 1 N N R 25.738 16.168 50.434 1.974 -0.326 0.383 C2 1N5 2 1N5 C3 C3 C 0 1 N N N 25.836 16.988 49.127 0.783 0.298 -0.347 C3 1N5 3 1N5 O4 O4 O 0 1 N N N 26.351 19.256 49.799 -0.580 0.355 1.648 O4 1N5 4 1N5 C7 C7 C 0 1 N N N 22.547 18.298 47.381 -4.200 0.325 -0.701 C7 1N5 5 1N5 C4 C4 C 0 1 N N S 25.313 18.422 49.297 -0.518 -0.159 0.316 C4 1N5 6 1N5 C5 C5 C 0 1 N N N 24.865 18.949 47.957 -1.711 0.363 -0.487 C5 1N5 7 1N5 C6 C6 C 0 1 N N N 23.413 19.387 47.989 -3.007 -0.197 0.103 C6 1N5 8 1N5 O2 O2 O 0 1 N N N 24.423 16.276 51.003 1.944 -1.745 0.218 O2 1N5 9 1N5 O7 O7 O 0 1 N N N 21.185 18.692 47.413 -5.411 -0.198 -0.149 O7 1N5 10 1N5 O1A O1A O 0 1 N N N 25.271 13.820 50.497 3.550 1.523 -0.059 O1A 1N5 11 1N5 O1B O1B O 0 1 N N N 27.197 14.465 49.567 4.022 -0.517 -0.766 O1B 1N5 12 1N5 H2 H2 H 0 1 N N N 26.450 16.568 51.171 1.918 -0.082 1.444 H2 1N5 13 1N5 H3 H3 H 0 1 N N N 26.892 17.035 48.822 0.854 1.385 -0.297 H3 1N5 14 1N5 H3A H3A H 0 1 N N N 25.215 16.490 48.368 0.789 -0.019 -1.390 H3A 1N5 15 1N5 HO4 HO4 H 0 1 N N N 26.972 19.442 49.105 -0.558 1.320 1.699 HO4 1N5 16 1N5 H7 H7 H 0 1 N N N 22.671 17.369 47.957 -4.221 1.414 -0.655 H7 1N5 17 1N5 H7A H7A H 0 1 N N N 22.852 18.132 46.337 -4.107 0.006 -1.739 H7A 1N5 18 1N5 H4 H4 H 0 1 N N N 24.469 18.420 50.003 -0.548 -1.248 0.345 H4 1N5 19 1N5 H5 H5 H 0 1 N N N 25.490 19.813 47.689 -1.732 1.451 -0.442 H5 1N5 20 1N5 H5A H5A H 0 1 N N N 24.967 18.142 47.216 -1.617 0.044 -1.525 H5A 1N5 21 1N5 H6 H6 H 0 1 N N N 23.296 20.315 47.411 -3.101 0.122 1.141 H6 1N5 22 1N5 H6A H6A H 0 1 N N N 23.105 19.565 49.030 -2.987 -1.286 0.058 H6A 1N5 23 1N5 HO2 HO2 H 0 1 N N N 24.488 16.300 51.950 1.990 -2.035 -0.704 HO2 1N5 24 1N5 HO7 HO7 H 0 1 N N N 20.901 18.780 48.315 -6.210 0.092 -0.610 HO7 1N5 25 1N5 HO1A HO1A H 0 0 N Y N 25.603 12.959 50.270 4.383 1.826 -0.444 HO1A 1N5 26 # 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 1N5 O1B C1 DOUB N N 1 1N5 C1 C2 SING N N 2 1N5 C1 O1A SING N N 3 1N5 C3 C2 SING N N 4 1N5 C2 O2 SING N N 5 1N5 C2 H2 SING N N 6 1N5 C3 C4 SING N N 7 1N5 C3 H3 SING N N 8 1N5 C3 H3A SING N N 9 1N5 C4 O4 SING N N 10 1N5 O4 HO4 SING N N 11 1N5 C7 O7 SING N N 12 1N5 C7 C6 SING N N 13 1N5 C7 H7 SING N N 14 1N5 C7 H7A SING N N 15 1N5 C5 C4 SING N N 16 1N5 C4 H4 SING N N 17 1N5 C5 C6 SING N N 18 1N5 C5 H5 SING N N 19 1N5 C5 H5A SING N N 20 1N5 C6 H6 SING N N 21 1N5 C6 H6A SING N N 22 1N5 O2 HO2 SING N N 23 1N5 O7 HO7 SING N N 24 1N5 O1A HO1A SING N N 25 # 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 1N5 SMILES ACDLabs 10.04 "O=C(O)C(O)CC(O)CCCO" 1N5 SMILES_CANONICAL CACTVS 3.341 "OCCC[C@H](O)C[C@@H](O)C(O)=O" 1N5 SMILES CACTVS 3.341 "OCCC[CH](O)C[CH](O)C(O)=O" 1N5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C[C@@H](C[C@H](C(=O)O)O)O)CO" 1N5 SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(CC(C(=O)O)O)O)CO" 1N5 InChI InChI 1.03 "InChI=1S/C7H14O5/c8-3-1-2-5(9)4-6(10)7(11)12/h5-6,8-10H,1-4H2,(H,11,12)/t5-,6+/m0/s1" 1N5 InChIKey InChI 1.03 UZWBQTOHZVUOKI-NTSWFWBYSA-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 1N5 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,4S)-2,4,7-trihydroxyheptanoic acid" 1N5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S)-2,4,7-trihydroxyheptanoic 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 1N5 "Create component" 2008-05-01 RCSB 1N5 "Modify descriptor" 2011-06-04 RCSB #