data_HTO # _chem_comp.id HTO _chem_comp.name 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 1999-07-08 _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 HTO _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 2PIL _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 HTO C1 C1 C 0 1 N N N 64.486 -24.057 -8.633 -0.569 -0.397 -2.765 C1 HTO 1 HTO O1 O1 O 0 1 N N N 65.724 -24.249 -9.321 0.190 -0.402 -3.975 O1 HTO 2 HTO C2 C2 C 0 1 N N R 64.242 -25.301 -7.728 0.379 -0.304 -1.568 C2 HTO 3 HTO O2 O2 O 0 1 N N N 65.522 -25.900 -7.447 1.142 0.899 -1.657 O2 HTO 4 HTO C3 C3 C 0 1 N N R 63.560 -24.962 -6.335 -0.434 -0.298 -0.272 C3 HTO 5 HTO O3 O3 O 0 1 N N N 62.384 -24.223 -6.655 -1.316 0.825 -0.268 O3 HTO 6 HTO C4 C4 C 0 1 N N N 64.437 -24.184 -5.358 0.514 -0.206 0.924 C4 HTO 7 HTO C5 C5 C 0 1 N N N 63.795 -23.932 -4.001 -0.299 -0.200 2.220 C5 HTO 8 HTO C6 C6 C 0 1 N N N 64.687 -23.032 -3.177 0.649 -0.108 3.417 C6 HTO 9 HTO C7 C7 C 0 1 N N N 64.057 -22.812 -1.809 -0.164 -0.102 4.713 C7 HTO 10 HTO H11 1H1 H 0 1 N N N 64.451 -23.097 -8.066 -1.151 -1.316 -2.697 H11 HTO 11 HTO H12 2H1 H 0 1 N N N 63.635 -23.852 -9.324 -1.242 0.460 -2.762 H12 HTO 12 HTO HO1 HO1 H 0 1 N N N 65.872 -23.490 -9.873 -0.443 -0.461 -4.703 HO1 HTO 13 HTO H2 H2 H 0 1 N N N 63.547 -25.974 -8.282 1.051 -1.162 -1.570 H2 HTO 14 HTO HO2 HO2 H 0 1 N N N 65.373 -26.658 -6.895 0.510 1.632 -1.651 HO2 HTO 15 HTO H3 H3 H 0 1 N N N 63.350 -25.914 -5.795 -1.016 -1.217 -0.204 H3 HTO 16 HTO HO3 HO3 H 0 1 N N N 61.975 -24.020 -5.821 -0.762 1.615 -0.330 HO3 HTO 17 HTO H41 1H4 H 0 1 N N N 65.423 -24.688 -5.233 1.096 0.712 0.856 H41 HTO 18 HTO H42 2H4 H 0 1 N N N 64.770 -23.223 -5.814 1.186 -1.064 0.922 H42 HTO 19 HTO H51 1H5 H 0 1 N N N 62.760 -23.527 -4.094 -0.881 -1.119 2.288 H51 HTO 20 HTO H52 2H5 H 0 1 N N N 63.548 -24.880 -3.469 -0.972 0.657 2.223 H52 HTO 21 HTO H61 1H6 H 0 1 N N N 65.728 -23.422 -3.104 1.231 0.810 3.349 H61 HTO 22 HTO H62 2H6 H 0 1 N N N 64.913 -22.071 -3.696 1.321 -0.965 3.415 H62 HTO 23 HTO H71 1H7 H 0 1 N N N 64.715 -22.148 -1.201 0.511 -0.036 5.566 H71 HTO 24 HTO H72 2H7 H 0 1 N N N 63.015 -22.421 -1.882 -0.837 0.755 4.716 H72 HTO 25 HTO H73 3H7 H 0 1 N N N 63.830 -23.772 -1.289 -0.746 -1.020 4.781 H73 HTO 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 HTO C1 O1 SING N N 1 HTO C1 C2 SING N N 2 HTO C1 H11 SING N N 3 HTO C1 H12 SING N N 4 HTO O1 HO1 SING N N 5 HTO C2 O2 SING N N 6 HTO C2 C3 SING N N 7 HTO C2 H2 SING N N 8 HTO O2 HO2 SING N N 9 HTO C3 O3 SING N N 10 HTO C3 C4 SING N N 11 HTO C3 H3 SING N N 12 HTO O3 HO3 SING N N 13 HTO C4 C5 SING N N 14 HTO C4 H41 SING N N 15 HTO C4 H42 SING N N 16 HTO C5 C6 SING N N 17 HTO C5 H51 SING N N 18 HTO C5 H52 SING N N 19 HTO C6 C7 SING N N 20 HTO C6 H61 SING N N 21 HTO C6 H62 SING N N 22 HTO C7 H71 SING N N 23 HTO C7 H72 SING N N 24 HTO C7 H73 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 HTO SMILES ACDLabs 10.04 "OC(CCCC)C(O)CO" HTO SMILES_CANONICAL CACTVS 3.341 "CCCC[C@@H](O)[C@H](O)CO" HTO SMILES CACTVS 3.341 "CCCC[CH](O)[CH](O)CO" HTO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC[C@H]([C@@H](CO)O)O" HTO SMILES "OpenEye OEToolkits" 1.5.0 "CCCCC(C(CO)O)O" HTO InChI InChI 1.03 "InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7-/m1/s1" HTO InChIKey InChI 1.03 HXYCHJFUBNTKQR-RNFRBKRXSA-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 HTO "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3R)-heptane-1,2,3-triol" HTO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R)-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 HTO "Create component" 1999-07-08 PDBJ HTO "Modify descriptor" 2011-06-04 RCSB #