data_4SD # _chem_comp.id 4SD _chem_comp.name 3-hydroxypentanedinitrile _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H6 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-21 _chem_comp.pdbx_modified_date 2015-10-30 _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 110.114 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4SD _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 4ZU3 _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 4SD C1 C1 C 0 1 N N N -25.016 27.682 9.149 -0.000 0.068 0.079 C1 4SD 1 4SD C2 C2 C 0 1 N N N -25.151 26.580 8.127 1.249 0.870 -0.292 C2 4SD 2 4SD C5 C3 C 0 1 N N N -26.512 29.336 10.203 -2.448 0.154 0.173 C5 4SD 3 4SD C4 C4 C 0 1 N N N -26.454 28.044 9.549 -1.249 0.870 -0.292 C4 4SD 4 4SD C3 C5 C 0 1 N N N -25.886 25.524 8.869 2.448 0.154 0.173 C3 4SD 5 4SD N2 N1 N 0 1 N N N -26.576 30.368 10.729 -3.373 -0.399 0.532 N2 4SD 6 4SD O1 O1 O 0 1 N N N -24.310 28.763 8.523 0.000 -1.171 -0.633 O1 4SD 7 4SD N1 N2 N 0 1 N N N -26.481 24.698 9.446 3.373 -0.399 0.532 N1 4SD 8 4SD H1 H1 H 0 1 N N N -24.471 27.312 10.030 0.000 -0.128 1.151 H1 4SD 9 4SD H2 H2 H 0 1 N N N -24.164 26.220 7.801 1.295 0.990 -1.375 H2 4SD 10 4SD H3 H3 H 0 1 N N N -25.724 26.920 7.252 1.206 1.851 0.181 H3 4SD 11 4SD H4 H4 H 0 1 N N N -27.081 28.072 8.645 -1.206 1.851 0.181 H4 4SD 12 4SD H5 H5 H 0 1 N N N -26.838 27.277 10.238 -1.295 0.990 -1.375 H5 4SD 13 4SD H6 H6 H 0 1 N N N -24.208 29.476 9.142 0.000 -1.072 -1.595 H6 4SD 14 # 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 4SD C2 C3 SING N N 1 4SD C2 C1 SING N N 2 4SD O1 C1 SING N N 3 4SD C3 N1 TRIP N N 4 4SD C1 C4 SING N N 5 4SD C4 C5 SING N N 6 4SD C5 N2 TRIP N N 7 4SD C1 H1 SING N N 8 4SD C2 H2 SING N N 9 4SD C2 H3 SING N N 10 4SD C4 H4 SING N N 11 4SD C4 H5 SING N N 12 4SD O1 H6 SING N N 13 # 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 4SD SMILES ACDLabs 12.01 "C(CC#N)(CC#N)O" 4SD InChI InChI 1.03 "InChI=1S/C5H6N2O/c6-3-1-5(8)2-4-7/h5,8H,1-2H2" 4SD InChIKey InChI 1.03 NMFITULDMUZCQD-UHFFFAOYSA-N 4SD SMILES_CANONICAL CACTVS 3.385 "OC(CC#N)CC#N" 4SD SMILES CACTVS 3.385 "OC(CC#N)CC#N" 4SD SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C(C#N)C(CC#N)O" 4SD SMILES "OpenEye OEToolkits" 1.9.2 "C(C#N)C(CC#N)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 4SD "SYSTEMATIC NAME" ACDLabs 12.01 3-hydroxypentanedinitrile 4SD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 3-oxidanylpentanedinitrile # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4SD "Create component" 2015-05-21 RCSB 4SD "Initial release" 2015-11-04 RCSB #