data_1SP # _chem_comp.id 1SP _chem_comp.name "(2S)-pentane-1,2-diol" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C5 H12 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-27 _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 104.148 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1SP _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 2WDZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 1SP C3 C3 C 0 1 N N N 19.590 5.572 14.304 -0.821 0.510 0.235 C3 1SP 1 1SP O2 O2 O 0 1 N N N 20.122 7.546 13.047 0.613 -1.435 0.213 O2 1SP 2 1SP C4 C4 C 0 1 N N N 20.786 4.871 14.965 -1.991 -0.242 -0.401 C4 1SP 3 1SP C1 C1 C 0 1 N N N 18.867 5.812 11.826 1.667 0.739 0.281 C1 1SP 4 1SP O1 O1 O 0 1 N N N 17.754 6.723 11.792 2.891 0.250 -0.271 O1 1SP 5 1SP C5 C5 C 0 1 N N N 21.043 3.482 14.361 -3.310 0.358 0.090 C5 1SP 6 1SP C2 C2 C 0 1 N N S 19.935 6.142 12.917 0.498 -0.090 -0.256 C2 1SP 7 1SP H2 H2 H 0 1 N N N 20.164 7.776 13.968 0.603 -1.518 1.177 H2 1SP 8 1SP HA HA H 0 1 N N N 20.859 5.659 12.567 0.517 -0.083 -1.345 HA 1SP 9 1SP H31C H31C H 0 0 N N N 19.270 6.401 14.952 -0.868 1.562 -0.047 H31C 1SP 10 1SP H32C H32C H 0 0 N N N 18.793 4.825 14.172 -0.879 0.422 1.320 H32C 1SP 11 1SP H11C H11C H 0 0 N N N 19.364 5.848 10.845 1.700 0.659 1.367 H11C 1SP 12 1SP H12C H12C H 0 0 N N N 18.459 4.820 12.071 1.532 1.783 -0.003 H12C 1SP 13 1SP H41C H41C H 0 0 N N N 21.683 5.491 14.817 -1.934 -0.154 -1.486 H41C 1SP 14 1SP H42C H42C H 0 0 N N N 20.559 4.742 16.034 -1.944 -1.294 -0.119 H42C 1SP 15 1SP H51C H51C H 0 0 N N N 21.104 3.564 13.266 -3.368 0.270 1.175 H51C 1SP 16 1SP H52C H52C H 0 0 N N N 21.990 3.082 14.752 -3.358 1.410 -0.192 H52C 1SP 17 1SP H53C H53C H 0 0 N N N 20.219 2.806 14.632 -4.144 -0.177 -0.363 H53C 1SP 18 1SP H1 H1 H 0 1 N N N 17.481 6.924 12.680 3.676 0.730 0.027 H1 1SP 19 # 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 1SP O2 C2 SING N N 1 1SP C2 C3 SING N N 2 1SP C2 C1 SING N N 3 1SP C3 C4 SING N N 4 1SP C4 C5 SING N N 5 1SP C1 O1 SING N N 6 1SP O2 H2 SING N N 7 1SP C2 HA SING N N 8 1SP C3 H31C SING N N 9 1SP C3 H32C SING N N 10 1SP C1 H11C SING N N 11 1SP C1 H12C SING N N 12 1SP C4 H41C SING N N 13 1SP C4 H42C SING N N 14 1SP C5 H51C SING N N 15 1SP C5 H52C SING N N 16 1SP C5 H53C SING N N 17 1SP O1 H1 SING N N 18 # 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 1SP SMILES ACDLabs 10.04 "OCC(O)CCC" 1SP SMILES_CANONICAL CACTVS 3.352 "CCC[C@H](O)CO" 1SP SMILES CACTVS 3.352 "CCC[CH](O)CO" 1SP SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCC[C@@H](CO)O" 1SP SMILES "OpenEye OEToolkits" 1.6.1 "CCCC(CO)O" 1SP InChI InChI 1.03 "InChI=1S/C5H12O2/c1-2-3-5(7)4-6/h5-7H,2-4H2,1H3/t5-/m0/s1" 1SP InChIKey InChI 1.03 WCVRQHFDJLLWFE-YFKPBYRVSA-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 1SP "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-pentane-1,2-diol" 1SP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-pentane-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 1SP "Create component" 2009-03-27 EBI 1SP "Modify descriptor" 2011-06-04 RCSB #