data_A6W # _chem_comp.id A6W _chem_comp.name "methyl 3-azanyl-5-thiophen-2-yl-thiophene-2-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-16 _chem_comp.pdbx_modified_date 2017-10-27 _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 239.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A6W _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 5ORZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 A6W C10 C1 C 0 1 Y N N -11.035 16.350 -18.470 -4.768 0.317 0.000 C10 A6W 1 A6W C9 C2 C 0 1 Y N N -11.834 16.488 -17.344 -4.168 1.513 0.001 C9 A6W 2 A6W C8 C3 C 0 1 Y N N -11.815 15.360 -16.507 -2.791 1.478 0.001 C8 A6W 3 A6W C7 C4 C 0 1 Y N N -11.012 14.318 -16.945 -2.259 0.224 -0.000 C7 A6W 4 A6W C4 C5 C 0 1 Y N N -9.929 10.918 -15.990 1.076 -1.400 -0.001 C4 A6W 5 A6W C5 C6 C 0 1 Y N N -9.954 12.046 -16.825 -0.296 -1.351 -0.001 C5 A6W 6 A6W C6 C7 C 0 1 Y N N -10.762 13.076 -16.373 -0.823 -0.090 -0.000 C6 A6W 7 A6W C3 C8 C 0 1 Y N N -10.728 11.038 -14.849 1.690 -0.167 -0.001 C3 A6W 8 A6W C2 C9 C 0 1 N N N -10.970 10.106 -13.750 3.083 0.047 -0.001 C2 A6W 9 A6W C1 C10 C 0 1 N N N -10.467 7.986 -12.856 4.994 1.449 0.000 C1 A6W 10 A6W O1 O1 O 0 1 N N N -10.293 8.968 -13.902 3.573 1.306 0.000 O1 A6W 11 A6W O2 O2 O 0 1 N N N -11.697 10.344 -12.815 3.845 -0.903 -0.001 O2 A6W 12 A6W S1 S1 S 0 1 Y N N -11.480 12.584 -14.882 0.470 1.100 0.000 S1 A6W 13 A6W S2 S2 S 0 1 Y N N -10.294 14.816 -18.433 -3.560 -0.960 -0.001 S2 A6W 14 A6W N1 N1 N 0 1 N N N -9.171 9.797 -16.295 1.788 -2.596 0.003 N1 A6W 15 A6W H1 H1 H 0 1 N N N -10.904 17.093 -19.243 -5.836 0.160 0.004 H1 A6W 16 A6W H2 H2 H 0 1 N N N -12.413 17.375 -17.132 -4.724 2.439 0.001 H2 A6W 17 A6W H3 H3 H 0 1 N N N -12.384 15.308 -15.590 -2.184 2.371 0.001 H3 A6W 18 A6W H4 H4 H 0 1 N N N -9.390 12.106 -17.744 -0.911 -2.239 -0.002 H4 A6W 19 A6W H5 H5 H 0 1 N N N -9.865 7.094 -13.086 5.407 0.973 0.890 H5 A6W 20 A6W H6 H6 H 0 1 N N N -10.140 8.411 -11.896 5.407 0.974 -0.890 H6 A6W 21 A6W H7 H7 H 0 1 N N N -11.528 7.705 -12.790 5.253 2.507 0.001 H7 A6W 22 A6W H8 H8 H 0 1 N N N -9.289 9.109 -15.579 2.758 -2.583 0.007 H8 A6W 23 A6W H9 H9 H 0 1 N N N -9.471 9.421 -17.172 1.314 -3.443 0.003 H9 A6W 24 # 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 A6W C10 S2 SING Y N 1 A6W C10 C9 DOUB Y N 2 A6W S2 C7 SING Y N 3 A6W C9 C8 SING Y N 4 A6W C7 C8 DOUB Y N 5 A6W C7 C6 SING N N 6 A6W C5 C6 DOUB Y N 7 A6W C5 C4 SING Y N 8 A6W C6 S1 SING Y N 9 A6W N1 C4 SING N N 10 A6W C4 C3 DOUB Y N 11 A6W S1 C3 SING Y N 12 A6W C3 C2 SING N N 13 A6W O1 C2 SING N N 14 A6W O1 C1 SING N N 15 A6W C2 O2 DOUB N N 16 A6W C10 H1 SING N N 17 A6W C9 H2 SING N N 18 A6W C8 H3 SING N N 19 A6W C5 H4 SING N N 20 A6W C1 H5 SING N N 21 A6W C1 H6 SING N N 22 A6W C1 H7 SING N N 23 A6W N1 H8 SING N N 24 A6W N1 H9 SING N N 25 # 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 A6W InChI InChI 1.03 "InChI=1S/C10H9NO2S2/c1-13-10(12)9-6(11)5-8(15-9)7-3-2-4-14-7/h2-5H,11H2,1H3" A6W InChIKey InChI 1.03 CFHYAXQWEYGRTM-UHFFFAOYSA-N A6W SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1sc(cc1N)c2sccc2" A6W SMILES CACTVS 3.385 "COC(=O)c1sc(cc1N)c2sccc2" A6W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)c1c(cc(s1)c2cccs2)N" A6W SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)c1c(cc(s1)c2cccs2)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 A6W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl 3-azanyl-5-thiophen-2-yl-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 A6W "Create component" 2017-08-16 EBI A6W "Initial release" 2017-11-01 RCSB #