data_7F2 # _chem_comp.id 7F2 _chem_comp.name "(2R)-octane-1,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H18 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-17 _chem_comp.pdbx_modified_date 2017-10-06 _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 146.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7F2 _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 5TNN _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 7F2 C1 C1 C 0 1 N N N -20.002 25.013 30.474 5.326 -0.320 -0.238 C1 7F2 1 7F2 C2 C2 C 0 1 N N N -20.603 25.007 29.075 4.098 0.453 0.248 C2 7F2 2 7F2 CE C3 C 0 1 N N N -20.090 23.808 28.290 2.829 -0.251 -0.236 CE 7F2 3 7F2 CD C4 C 0 1 N N N -20.879 23.586 27.007 1.600 0.521 0.250 CD 7F2 4 7F2 CG C5 C 0 1 N N N -21.741 22.330 27.084 0.331 -0.183 -0.235 CG 7F2 5 7F2 CB C6 C 0 1 N N N -21.740 21.582 25.756 -0.897 0.590 0.251 CB 7F2 6 7F2 CA C7 C 0 1 N N R -22.578 20.308 25.856 -2.166 -0.114 -0.233 CA 7F2 7 7F2 C C8 C 0 1 N N N -23.952 20.711 26.393 -3.390 0.724 0.145 C 7F2 8 7F2 O O1 O 0 1 N N N -24.514 21.605 25.458 -4.565 0.127 -0.407 O 7F2 9 7F2 O1 O2 O 0 1 N Y N -21.942 19.375 26.701 -2.262 -1.401 0.381 O1 7F2 10 7F2 H1 H1 H 0 1 N N N -20.379 25.883 31.032 5.299 -1.334 0.160 H1 7F2 11 7F2 H2 H2 H 0 1 N N N -20.287 24.089 30.999 5.325 -0.357 -1.327 H2 7F2 12 7F2 H3 H3 H 0 1 N N N -18.906 25.071 30.402 6.231 0.182 0.107 H3 7F2 13 7F2 H4 H4 H 0 1 N N N -20.318 25.932 28.553 4.100 0.490 1.337 H4 7F2 14 7F2 H5 H5 H 0 1 N N N -21.699 24.951 29.150 4.126 1.467 -0.150 H5 7F2 15 7F2 H6 H6 H 0 1 N N N -20.174 22.909 28.919 2.827 -0.288 -1.326 H6 7F2 16 7F2 H7 H7 H 0 1 N N N -19.034 23.978 28.033 2.801 -1.265 0.162 H7 7F2 17 7F2 H8 H8 H 0 1 N N N -20.174 23.484 26.169 1.602 0.558 1.339 H8 7F2 18 7F2 H9 H9 H 0 1 N N N -21.531 24.455 26.834 1.628 1.536 -0.149 H9 7F2 19 7F2 H10 H10 H 0 1 N N N -22.773 22.617 27.334 0.329 -0.220 -1.324 H10 7F2 20 7F2 H11 H11 H 0 1 N N N -21.344 21.669 27.869 0.303 -1.197 0.163 H11 7F2 21 7F2 H12 H12 H 0 1 N N N -20.706 21.315 25.492 -0.895 0.627 1.340 H12 7F2 22 7F2 H13 H13 H 0 1 N N N -22.162 22.232 24.975 -0.869 1.604 -0.147 H13 7F2 23 7F2 H14 H14 H 0 1 N N N -22.703 19.888 24.847 -2.127 -0.230 -1.316 H14 7F2 24 7F2 H15 H15 H 0 1 N N N -23.846 21.204 27.371 -3.480 0.766 1.231 H15 7F2 25 7F2 H16 H16 H 0 1 N N N -24.592 19.823 26.498 -3.275 1.733 -0.249 H16 7F2 26 7F2 H17 H17 H 0 1 N N N -25.373 21.879 25.758 -5.381 0.606 -0.207 H17 7F2 27 7F2 H18 H18 H 0 1 N N N -22.470 18.587 26.757 -2.301 -1.374 1.347 H18 7F2 28 # 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 7F2 O C SING N N 1 7F2 CB CA SING N N 2 7F2 CB CG SING N N 3 7F2 CA C SING N N 4 7F2 CD CG SING N N 5 7F2 CD CE SING N N 6 7F2 CE C2 SING N N 7 7F2 C2 C1 SING N N 8 7F2 CA O1 SING N N 9 7F2 C1 H1 SING N N 10 7F2 C1 H2 SING N N 11 7F2 C1 H3 SING N N 12 7F2 C2 H4 SING N N 13 7F2 C2 H5 SING N N 14 7F2 CE H6 SING N N 15 7F2 CE H7 SING N N 16 7F2 CD H8 SING N N 17 7F2 CD H9 SING N N 18 7F2 CG H10 SING N N 19 7F2 CG H11 SING N N 20 7F2 CB H12 SING N N 21 7F2 CB H13 SING N N 22 7F2 CA H14 SING N N 23 7F2 C H15 SING N N 24 7F2 C H16 SING N N 25 7F2 O H17 SING N N 26 7F2 O1 H18 SING N N 27 # 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 7F2 SMILES ACDLabs 12.01 "CCCCCCC(CO)O" 7F2 InChI InChI 1.03 "InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m1/s1" 7F2 InChIKey InChI 1.03 AEIJTFQOBWATKX-MRVPVSSYSA-N 7F2 SMILES_CANONICAL CACTVS 3.385 "CCCCCC[C@@H](O)CO" 7F2 SMILES CACTVS 3.385 "CCCCCC[CH](O)CO" 7F2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCC[C@H](CO)O" 7F2 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCC(CO)O" # 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 7F2 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-octane-1,2-diol" 7F2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-octane-1,2-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7F2 "Create component" 2016-10-17 RCSB 7F2 "Initial release" 2017-10-11 RCSB #