data_54D # _chem_comp.id 54D _chem_comp.name "methyl thiophene-2-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-23 _chem_comp.pdbx_modified_date 2011-06-04 _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 142.176 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 54D _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 3D6B _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 54D O8 O8 O 0 1 N N N -14.110 75.155 1.717 1.723 -1.480 0.004 O8 54D 1 54D C6 C6 C 0 1 N N N -14.623 74.053 1.888 1.187 -0.388 0.004 C6 54D 2 54D O7 O7 O 0 1 N N N -14.988 73.229 0.738 1.938 0.732 -0.000 O7 54D 3 54D C9 C9 C 0 1 N N N -16.366 73.051 0.391 3.380 0.559 -0.004 C9 54D 4 54D C2 C2 C 0 1 Y N N -14.852 73.578 3.284 -0.274 -0.290 0.002 C2 54D 5 54D S3 S3 S 0 1 Y N N -14.878 71.865 3.550 -1.195 1.207 0.001 S3 54D 6 54D C4 C4 C 0 1 Y N N -15.139 72.000 5.262 -2.672 0.353 -0.001 C4 54D 7 54D C5 C5 C 0 1 Y N N -15.208 73.360 5.572 -2.461 -0.969 -0.001 C5 54D 8 54D C1 C1 C 0 1 Y N N -15.045 74.241 4.496 -1.140 -1.348 -0.005 C1 54D 9 54D H9 H9 H 0 1 N N N -16.973 73.005 1.308 3.863 1.536 -0.007 H9 54D 10 54D H9A H9A H 0 1 N N N -16.700 73.897 -0.228 3.682 0.007 0.886 H9A 54D 11 54D H9B H9B H 0 1 N N N -16.484 72.114 -0.173 3.677 0.004 -0.894 H9B 54D 12 54D H4 H4 H 0 1 N N N -15.231 71.181 5.960 -3.648 0.817 -0.002 H4 54D 13 54D H5 H5 H 0 1 N N N -15.377 73.711 6.580 -3.269 -1.685 -0.002 H5 54D 14 54D H1 H1 H 0 1 N N N -15.066 75.316 4.594 -0.818 -2.379 -0.010 H1 54D 15 # 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 54D O8 C6 DOUB N N 1 54D C6 O7 SING N N 2 54D C6 C2 SING N N 3 54D O7 C9 SING N N 4 54D C2 S3 SING Y N 5 54D C2 C1 DOUB Y N 6 54D S3 C4 SING Y N 7 54D C4 C5 DOUB Y N 8 54D C5 C1 SING Y N 9 54D C9 H9 SING N N 10 54D C9 H9A SING N N 11 54D C9 H9B SING N N 12 54D C4 H4 SING N N 13 54D C5 H5 SING N N 14 54D C1 H1 SING N N 15 # 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 54D SMILES ACDLabs 10.04 "O=C(OC)c1sccc1" 54D SMILES_CANONICAL CACTVS 3.341 "COC(=O)c1sccc1" 54D SMILES CACTVS 3.341 "COC(=O)c1sccc1" 54D SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC(=O)c1cccs1" 54D SMILES "OpenEye OEToolkits" 1.5.0 "COC(=O)c1cccs1" 54D InChI InChI 1.03 "InChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3" 54D InChIKey InChI 1.03 PGBFYLVIMDQYMS-UHFFFAOYSA-N # 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 54D "SYSTEMATIC NAME" ACDLabs 10.04 "methyl thiophene-2-carboxylate" 54D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl thiophene-2-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 54D "Create component" 2008-05-23 RCSB 54D "Modify aromatic_flag" 2011-06-04 RCSB 54D "Modify descriptor" 2011-06-04 RCSB #