data_9A7 # _chem_comp.id 9A7 _chem_comp.name "(2E)-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 9A7 _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 9A7 O01 O1 O 0 1 N N N 13.538 20.738 67.169 2.209 -0.432 0.218 O01 9A7 1 9A7 C02 C1 C 0 1 N N N 12.184 20.998 67.398 1.224 0.521 -0.188 C02 9A7 2 9A7 C03 C2 C 0 1 N N N 11.496 21.221 66.058 -0.114 -0.162 -0.314 C03 9A7 3 9A7 C04 C3 C 0 1 N N N 10.185 21.373 66.023 -1.186 0.403 0.182 C04 9A7 4 9A7 C05 C4 C 0 1 N N N 9.483 21.609 64.684 -2.524 -0.280 0.057 C05 9A7 5 9A7 H011 H1 H 0 0 N N N 13.979 20.597 67.999 3.096 -0.061 0.319 H011 9A7 6 9A7 H022 H2 H 0 0 N N N 12.080 21.898 68.022 1.158 1.315 0.555 H022 9A7 7 9A7 H021 H3 H 0 0 N N N 11.724 20.141 67.912 1.506 0.946 -1.151 H021 9A7 8 9A7 H031 H4 H 0 0 N N N 12.074 21.254 65.146 -0.188 -1.117 -0.812 H031 9A7 9 9A7 H041 H5 H 0 0 N N N 9.610 21.331 66.936 -1.112 1.358 0.681 H041 9A7 10 9A7 H053 H6 H 0 0 N N N 8.400 21.712 64.850 -2.763 -0.419 -0.997 H053 9A7 11 9A7 H051 H7 H 0 0 N N N 9.872 22.529 64.223 -2.485 -1.250 0.552 H051 9A7 12 9A7 H052 H8 H 0 0 N N N 9.672 20.756 64.016 -3.292 0.336 0.525 H052 9A7 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 9A7 C05 C04 SING N N 1 9A7 C04 C03 DOUB N E 2 9A7 C03 C02 SING N N 3 9A7 O01 C02 SING N N 4 9A7 O01 H011 SING N N 5 9A7 C02 H022 SING N N 6 9A7 C02 H021 SING N N 7 9A7 C03 H031 SING N N 8 9A7 C04 H041 SING N N 9 9A7 C05 H053 SING N N 10 9A7 C05 H051 SING N N 11 9A7 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 9A7 SMILES ACDLabs 12.01 "OC[C@H]=[C@H]C" 9A7 InChI InChI 1.03 InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2+ 9A7 InChIKey InChI 1.03 WCASXYBKJHWFMY-NSCUHMNNSA-N 9A7 SMILES_CANONICAL CACTVS 3.385 C\C=C\CO 9A7 SMILES CACTVS 3.385 CC=CCO 9A7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C/C=C/CO 9A7 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 9A7 "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-but-2-en-1-ol" 9A7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-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 9A7 "Create component" 2017-04-12 RCSB 9A7 "Initial release" 2017-07-26 RCSB #