data_J64 # _chem_comp.id J64 _chem_comp.name "N-[(5-chlorothiophen-2-yl)methyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 Cl N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-13 _chem_comp.pdbx_modified_date 2019-12-13 _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 189.663 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J64 _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 5QIZ _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 J64 N1 N1 N 0 1 N N N 12.952 54.245 22.274 -2.322 -0.056 -0.323 N1 J64 1 J64 C4 C1 C 0 1 Y N N 12.333 55.759 24.133 -0.070 0.499 0.393 C4 J64 2 J64 C5 C2 C 0 1 Y N N 11.186 56.214 24.807 0.548 1.521 -0.200 C5 J64 3 J64 C6 C3 C 0 1 Y N N 11.355 56.230 26.209 1.889 1.314 -0.473 C6 J64 4 J64 C7 C4 C 0 1 Y N N 12.659 55.888 26.566 2.361 0.122 -0.100 C7 J64 5 J64 C1 C5 C 0 1 N N N 13.488 52.581 20.603 -4.478 -0.720 -1.337 C1 J64 6 J64 C2 C6 C 0 1 N N N 13.505 54.001 21.071 -3.658 -0.176 -0.196 C2 J64 7 J64 O1 O1 O 0 1 N N N 13.942 54.895 20.356 -4.200 0.153 0.838 O1 J64 8 J64 C3 C7 C 0 1 N N N 12.525 55.585 22.664 -1.525 0.473 0.786 C3 J64 9 J64 CL1 CL1 CL 0 0 N N N 13.341 55.873 28.143 3.997 -0.419 -0.312 CL1 J64 10 J64 S1 S1 S 0 1 Y N N 13.645 55.475 25.223 1.070 -0.818 0.638 S1 J64 11 J64 H1 H1 H 0 1 N N N 12.831 53.489 22.917 -1.887 -0.323 -1.148 H1 J64 12 J64 H2 H2 H 0 1 N N N 10.277 56.517 24.308 0.040 2.441 -0.449 H2 J64 13 J64 H3 H3 H 0 1 N N N 10.575 56.476 26.914 2.507 2.060 -0.951 H3 J64 14 J64 H4 H4 H 0 1 N N N 13.908 52.524 19.588 -3.822 -0.960 -2.174 H4 J64 15 J64 H5 H5 H 0 1 N N N 14.091 51.963 21.285 -4.997 -1.622 -1.013 H5 J64 16 J64 H6 H6 H 0 1 N N N 12.452 52.211 20.592 -5.207 0.027 -1.649 H6 J64 17 J64 H7 H7 H 0 1 N N N 13.288 56.302 22.328 -1.855 1.485 1.021 H7 J64 18 J64 H8 H8 H 0 1 N N N 11.571 55.803 22.163 -1.653 -0.163 1.662 H8 J64 19 # # 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 J64 O1 C2 DOUB N N 1 J64 C1 C2 SING N N 2 J64 C2 N1 SING N N 3 J64 N1 C3 SING N N 4 J64 C3 C4 SING N N 5 J64 C4 C5 DOUB Y N 6 J64 C4 S1 SING Y N 7 J64 C5 C6 SING Y N 8 J64 S1 C7 SING Y N 9 J64 C6 C7 DOUB Y N 10 J64 C7 CL1 SING N N 11 J64 N1 H1 SING N N 12 J64 C5 H2 SING N N 13 J64 C6 H3 SING N N 14 J64 C1 H4 SING N N 15 J64 C1 H5 SING N N 16 J64 C1 H6 SING N N 17 J64 C3 H7 SING N N 18 J64 C3 H8 SING N N 19 # # 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 J64 SMILES ACDLabs 12.01 "N(Cc1ccc(Cl)s1)C(C)=O" J64 InChI InChI 1.03 "InChI=1S/C7H8ClNOS/c1-5(10)9-4-6-2-3-7(8)11-6/h2-3H,4H2,1H3,(H,9,10)" J64 InChIKey InChI 1.03 SYBYQBLOZYRNQY-UHFFFAOYSA-N J64 SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCc1sc(Cl)cc1" J64 SMILES CACTVS 3.385 "CC(=O)NCc1sc(Cl)cc1" J64 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NCc1ccc(s1)Cl" J64 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NCc1ccc(s1)Cl" # # 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 J64 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(5-chlorothiophen-2-yl)methyl]acetamide" J64 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(5-chloranylthiophen-2-yl)methyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J64 "Create component" 2018-08-13 RCSB J64 "Initial release" 2019-12-18 RCSB ##