data_3SY # _chem_comp.id 3SY _chem_comp.name "2,2-bis(hydroxymethyl)propane-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H12 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-22 _chem_comp.pdbx_modified_date 2014-11-14 _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 136.146 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3SY _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 4RMF _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 3SY O7 O7 O 0 1 N N N -39.601 -23.984 0.632 -2.416 0.000 0.058 O7 3SY 1 3SY C3 C3 C 0 1 N N N -38.616 -23.646 -0.356 -1.249 0.000 0.883 C3 3SY 2 3SY C1 C1 C 0 1 N N N -39.031 -22.392 -1.125 0.000 0.000 -0.000 C1 3SY 3 3SY C2 C2 C 0 1 N N N -40.308 -22.686 -1.886 1.249 -0.000 0.883 C2 3SY 4 3SY O6 O6 O 0 1 N N N -40.733 -21.460 -2.492 2.416 -0.000 0.058 O6 3SY 5 3SY C4 C4 C 0 1 N N N -39.244 -21.185 -0.201 -0.000 -1.249 -0.883 C4 3SY 6 3SY O8 O8 O 0 1 N N N -40.229 -21.404 0.824 -0.000 -2.416 -0.058 O8 3SY 7 3SY C5 C5 C 0 1 N N N -37.949 -22.088 -2.153 0.000 1.249 -0.883 C5 3SY 8 3SY O9 O9 O 0 1 N N N -36.996 -21.145 -1.655 0.000 2.416 -0.058 O9 3SY 9 3SY H1 H1 H 0 1 N N N -39.327 -24.764 1.099 -3.247 0.000 0.553 H1 3SY 10 3SY H2 H2 H 0 1 N N N -38.510 -24.483 -1.061 -1.249 0.890 1.513 H2 3SY 11 3SY H3 H3 H 0 1 N N N -37.653 -23.462 0.142 -1.249 -0.890 1.513 H3 3SY 12 3SY H4 H4 H 0 1 N N N -41.082 -23.053 -1.196 1.249 0.890 1.513 H4 3SY 13 3SY H5 H5 H 0 1 N N N -40.119 -23.443 -2.661 1.249 -0.890 1.513 H5 3SY 14 3SY H6 H6 H 0 1 N N N -41.535 -21.608 -2.979 3.247 -0.000 0.553 H6 3SY 15 3SY H7 H7 H 0 1 N N N -38.286 -20.947 0.284 -0.890 -1.249 -1.513 H7 3SY 16 3SY H8 H8 H 0 1 N N N -39.567 -20.331 -0.815 0.890 -1.249 -1.513 H8 3SY 17 3SY H9 H9 H 0 1 N N N -40.311 -20.622 1.357 -0.000 -3.247 -0.553 H9 3SY 18 3SY H10 H10 H 0 1 N N N -38.421 -21.674 -3.056 0.890 1.249 -1.513 H10 3SY 19 3SY H11 H11 H 0 1 N N N -37.427 -23.022 -2.408 -0.890 1.249 -1.513 H11 3SY 20 3SY H12 H12 H 0 1 N N N -36.338 -20.979 -2.319 0.000 3.247 -0.553 H12 3SY 21 # 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 3SY O6 C2 SING N N 1 3SY C5 O9 SING N N 2 3SY C5 C1 SING N N 3 3SY C2 C1 SING N N 4 3SY C1 C3 SING N N 5 3SY C1 C4 SING N N 6 3SY C3 O7 SING N N 7 3SY C4 O8 SING N N 8 3SY O7 H1 SING N N 9 3SY C3 H2 SING N N 10 3SY C3 H3 SING N N 11 3SY C2 H4 SING N N 12 3SY C2 H5 SING N N 13 3SY O6 H6 SING N N 14 3SY C4 H7 SING N N 15 3SY C4 H8 SING N N 16 3SY O8 H9 SING N N 17 3SY C5 H10 SING N N 18 3SY C5 H11 SING N N 19 3SY O9 H12 SING N N 20 # 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 3SY SMILES ACDLabs 12.01 "OCC(CO)(CO)CO" 3SY InChI InChI 1.03 "InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2" 3SY InChIKey InChI 1.03 WXZMFSXDPGVJKK-UHFFFAOYSA-N 3SY SMILES_CANONICAL CACTVS 3.385 "OCC(CO)(CO)CO" 3SY SMILES CACTVS 3.385 "OCC(CO)(CO)CO" 3SY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(C(CO)(CO)CO)O" 3SY SMILES "OpenEye OEToolkits" 1.7.6 "C(C(CO)(CO)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 3SY "SYSTEMATIC NAME" ACDLabs 12.01 "2,2-bis(hydroxymethyl)propane-1,3-diol" 3SY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,2-bis(hydroxymethyl)propane-1,3-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 3SY "Create component" 2014-10-22 RCSB 3SY "Initial release" 2014-11-19 RCSB #