data_LW1 # _chem_comp.id LW1 _chem_comp.name thiophene-2-carbaldehyde _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-20 _chem_comp.pdbx_modified_date 2019-06-07 _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 112.150 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LW1 _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 5ZOL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 LW1 C2 C1 C 0 1 N N N 9.527 -4.591 21.323 1.808 0.532 0.000 C2 LW1 1 LW1 C3 C2 C 0 1 Y N N 10.986 -4.280 21.616 0.473 0.072 -0.001 C3 LW1 2 LW1 C4 C3 C 0 1 Y N N 12.066 -5.145 21.789 0.084 -1.243 0.002 C4 LW1 3 LW1 C5 C4 C 0 1 Y N N 13.309 -4.463 22.067 -1.279 -1.405 0.001 C5 LW1 4 LW1 C6 C5 C 0 1 Y N N 13.099 -3.099 22.083 -1.987 -0.267 -0.003 C6 LW1 5 LW1 O1 O1 O 0 1 N N N 8.793 -3.889 20.697 2.725 -0.264 -0.001 O1 LW1 6 LW1 S7 S1 S 0 1 Y N N 11.487 -2.668 21.791 -0.959 1.094 0.001 S7 LW1 7 LW1 H1 H1 H 0 1 N N N 9.125 -5.516 21.710 2.014 1.592 -0.002 H1 LW1 8 LW1 H2 H2 H 0 1 N N N 11.982 -6.220 21.722 0.780 -2.069 0.004 H2 LW1 9 LW1 H3 H3 H 0 1 N N N 14.259 -4.947 22.237 -1.747 -2.378 0.002 H3 LW1 10 LW1 H4 H4 H 0 1 N N N 13.883 -2.379 22.264 -3.066 -0.218 -0.005 H4 LW1 11 # # 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 LW1 O1 C2 DOUB N N 1 LW1 C2 C3 SING N N 2 LW1 C3 C4 DOUB Y N 3 LW1 C3 S7 SING Y N 4 LW1 C4 C5 SING Y N 5 LW1 S7 C6 SING Y N 6 LW1 C5 C6 DOUB Y N 7 LW1 C2 H1 SING N N 8 LW1 C4 H2 SING N N 9 LW1 C5 H3 SING N N 10 LW1 C6 H4 SING N N 11 # # 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 LW1 SMILES ACDLabs 12.01 "C(c1cccs1)=O" LW1 InChI InChI 1.03 InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H LW1 InChIKey InChI 1.03 CNUDBTRUORMMPA-UHFFFAOYSA-N LW1 SMILES_CANONICAL CACTVS 3.385 O=Cc1sccc1 LW1 SMILES CACTVS 3.385 O=Cc1sccc1 LW1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(sc1)C=O" LW1 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(sc1)C=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 LW1 "SYSTEMATIC NAME" ACDLabs 12.01 thiophene-2-carbaldehyde LW1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 thiophene-2-carbaldehyde # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LW1 "Create component" 2018-04-20 PDBJ LW1 "Initial release" 2019-06-12 RCSB ##