data_HT3 # _chem_comp.id HT3 _chem_comp.name "(2R,3S)-heptane-1,2,3-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H16 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-20 _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 148.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HT3 _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 3I4D _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 HT3 C1 C1 C 0 1 N N N 24.684 -60.648 70.917 -2.776 -0.465 0.361 C1 HT3 1 HT3 O1 O1 O 0 1 N N N 23.750 -61.589 71.424 -3.984 0.054 -0.199 O1 HT3 2 HT3 C2 C2 C 0 1 N N R 24.117 -59.266 71.206 -1.577 0.267 -0.247 C2 HT3 3 HT3 O2 O2 O 0 1 N N N 23.243 -59.466 72.345 -1.613 1.642 0.140 O2 HT3 4 HT3 C3 C3 C 0 1 N N S 25.197 -58.182 71.371 -0.282 -0.371 0.258 C3 HT3 5 HT3 O3 O3 O 0 1 N N N 26.330 -58.297 70.439 -0.246 -1.747 -0.129 O3 HT3 6 HT3 C4 C4 C 0 1 N N N 24.540 -56.785 71.271 0.917 0.360 -0.350 C4 HT3 7 HT3 C5 C5 C 0 1 N N N 25.575 -55.668 70.971 2.211 -0.195 0.250 C5 HT3 8 HT3 C6 C6 C 0 1 N N N 25.233 -54.253 71.488 3.409 0.536 -0.357 C6 HT3 9 HT3 C7 C7 C 0 1 N N N 26.383 -53.256 71.332 4.703 -0.019 0.242 C7 HT3 10 HT3 H1 H1 H 0 1 N N N 25.659 -60.773 71.410 -2.783 -0.317 1.440 H1 HT3 11 HT3 H1A H1A H 0 1 N N N 24.819 -60.788 69.834 -2.702 -1.530 0.140 H1A HT3 12 HT3 HO1 HO1 H 0 1 N N N 24.068 -62.470 71.263 -4.787 -0.364 0.141 HO1 HT3 13 HT3 H2 H2 H 0 1 N N N 23.549 -58.854 70.359 -1.619 0.193 -1.334 H2 HT3 14 HT3 HO2 HO2 H 0 1 N N N 22.846 -58.638 72.589 -1.579 1.783 1.096 HO2 HT3 15 HT3 H3 H3 H 0 1 N N N 25.638 -58.331 72.368 -0.240 -0.298 1.344 H3 HT3 16 HT3 HO3 HO3 H 0 1 N N N 26.949 -57.596 70.604 -0.280 -1.888 -1.085 HO3 HT3 17 HT3 H4 H4 H 0 1 N N N 23.800 -56.804 70.457 0.924 0.212 -1.429 H4 HT3 18 HT3 H4A H4A H 0 1 N N N 24.050 -56.559 72.230 0.843 1.425 -0.129 H4A HT3 19 HT3 H5 H5 H 0 1 N N N 26.522 -55.967 71.444 2.204 -0.047 1.330 H5 HT3 20 HT3 H5A H5A H 0 1 N N N 25.672 -55.600 69.877 2.285 -1.260 0.030 H5A HT3 21 HT3 H6 H6 H 0 1 N N N 24.372 -53.877 70.916 3.417 0.388 -1.437 H6 HT3 22 HT3 H6A H6A H 0 1 N N N 24.986 -54.328 72.557 3.335 1.601 -0.137 H6A HT3 23 HT3 H7 H7 H 0 1 N N N 26.072 -52.274 71.718 4.696 0.129 1.322 H7 HT3 24 HT3 H7A H7A H 0 1 N N N 27.257 -53.613 71.897 4.778 -1.084 0.022 H7A HT3 25 HT3 H7B H7B H 0 1 N N N 26.647 -53.165 70.268 5.557 0.502 -0.191 H7B HT3 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 HT3 C1 O1 SING N N 1 HT3 C1 C2 SING N N 2 HT3 C2 O2 SING N N 3 HT3 C2 C3 SING N N 4 HT3 C3 O3 SING N N 5 HT3 C3 C4 SING N N 6 HT3 C4 C5 SING N N 7 HT3 C5 C6 SING N N 8 HT3 C6 C7 SING N N 9 HT3 C1 H1 SING N N 10 HT3 C1 H1A SING N N 11 HT3 O1 HO1 SING N N 12 HT3 C2 H2 SING N N 13 HT3 O2 HO2 SING N N 14 HT3 C3 H3 SING N N 15 HT3 O3 HO3 SING N N 16 HT3 C4 H4 SING N N 17 HT3 C4 H4A SING N N 18 HT3 C5 H5 SING N N 19 HT3 C5 H5A SING N N 20 HT3 C6 H6 SING N N 21 HT3 C6 H6A SING N N 22 HT3 C7 H7 SING N N 23 HT3 C7 H7A SING N N 24 HT3 C7 H7B 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 HT3 SMILES ACDLabs 12.01 "OC(CCCC)C(O)CO" HT3 SMILES_CANONICAL CACTVS 3.370 "CCCC[C@H](O)[C@H](O)CO" HT3 SMILES CACTVS 3.370 "CCCC[CH](O)[CH](O)CO" HT3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCC[C@@H]([C@@H](CO)O)O" HT3 SMILES "OpenEye OEToolkits" 1.7.0 "CCCCC(C(CO)O)O" HT3 InChI InChI 1.03 "InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7+/m0/s1" HT3 InChIKey InChI 1.03 HXYCHJFUBNTKQR-NKWVEPMBSA-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 HT3 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3S)-heptane-1,2,3-triol" HT3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R,3S)-heptane-1,2,3-triol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HT3 "Create component" 2010-10-20 PDBJ HT3 "Modify descriptor" 2011-06-04 RCSB #