data_9A4 # _chem_comp.id 9A4 _chem_comp.name "(2Z)-but-2-en-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-12 _chem_comp.pdbx_modified_date 2017-07-21 _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 72.106 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9A4 _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 5VGS _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 9A4 O01 O1 O 0 1 N N N 13.447 21.056 66.733 2.061 0.140 0.319 O01 9A4 1 9A4 C02 C1 C 0 1 N N N 12.096 21.101 67.104 0.851 0.298 -0.424 C02 9A4 2 9A4 C03 C2 C 0 1 N N N 11.245 20.651 65.918 -0.077 -0.851 -0.124 C03 9A4 3 9A4 C04 C3 C 0 1 N N N 9.963 20.940 65.828 -1.345 -0.625 0.115 C04 9A4 4 9A4 C05 C4 C 0 1 N N N 9.277 21.754 66.919 -1.876 0.786 0.090 C05 9A4 5 9A4 H011 H1 H 0 0 N N N 13.986 21.334 67.464 2.706 0.845 0.175 H011 9A4 6 9A4 H021 H2 H 0 0 N N N 11.824 22.129 67.385 0.371 1.235 -0.142 H021 9A4 7 9A4 H022 H3 H 0 0 N N N 11.925 20.429 67.958 1.078 0.313 -1.490 H022 9A4 8 9A4 H031 H4 H 0 0 N N N 11.709 20.078 65.129 0.304 -1.862 -0.106 H031 9A4 9 9A4 H041 H5 H 0 0 N N N 9.394 20.598 64.976 -2.010 -1.448 0.330 H041 9A4 10 9A4 H051 H6 H 0 0 N N N 8.215 21.889 66.664 -1.356 1.383 0.839 H051 9A4 11 9A4 H053 H7 H 0 0 N N N 9.359 21.223 67.879 -1.712 1.218 -0.897 H053 9A4 12 9A4 H052 H8 H 0 0 N N N 9.762 22.738 67.002 -2.943 0.776 0.311 H052 9A4 13 # 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 9A4 C04 C03 DOUB N Z 1 9A4 C04 C05 SING N N 2 9A4 C03 C02 SING N N 3 9A4 O01 C02 SING N N 4 9A4 O01 H011 SING N N 5 9A4 C02 H021 SING N N 6 9A4 C02 H022 SING N N 7 9A4 C03 H031 SING N N 8 9A4 C04 H041 SING N N 9 9A4 C05 H051 SING N N 10 9A4 C05 H053 SING N N 11 9A4 C05 H052 SING N N 12 # 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 9A4 SMILES ACDLabs 12.01 "OC[C@H]=CC" 9A4 InChI InChI 1.03 InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2- 9A4 InChIKey InChI 1.03 WCASXYBKJHWFMY-IHWYPQMZSA-N 9A4 SMILES_CANONICAL CACTVS 3.385 C\C=C/CO 9A4 SMILES CACTVS 3.385 CC=CCO 9A4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C/C=C\CO 9A4 SMILES "OpenEye OEToolkits" 2.0.6 CC=CCO # 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 9A4 "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-but-2-en-1-ol" 9A4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{Z})-but-2-en-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9A4 "Create component" 2017-04-12 RCSB 9A4 "Initial release" 2017-07-26 RCSB #