data_UGV # _chem_comp.id UGV _chem_comp.name "2-(5-chlorothiophen-2-yl)-N-(pyridin-3-yl)acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 Cl N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-18 _chem_comp.pdbx_modified_date 2020-05-22 _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 252.720 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UGV _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 5RH1 _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 UGV N1 N1 N 0 1 Y N N 6.643 0.857 17.395 -5.504 0.018 -0.460 N1 UGV 1 UGV C4 C1 C 0 1 N N N 8.856 -1.352 22.397 0.215 1.735 0.358 C4 UGV 2 UGV C5 C2 C 0 1 N N N 8.452 -0.389 21.302 -0.933 0.775 0.179 C5 UGV 3 UGV C6 C3 C 0 1 Y N N 6.651 0.039 19.658 -3.267 0.312 0.204 C6 UGV 4 UGV C7 C4 C 0 1 Y N N 5.403 0.616 19.873 -3.128 -1.065 0.362 C7 UGV 5 UGV C8 C5 C 0 1 Y N N 4.790 1.313 18.845 -4.221 -1.872 0.094 C8 UGV 6 UGV C10 C6 C 0 1 Y N N 7.230 0.197 18.400 -4.489 0.822 -0.215 C10 UGV 7 UGV O O1 O 0 1 N N N 9.132 0.602 21.037 -0.726 -0.352 -0.220 O UGV 8 UGV C3 C7 C 0 1 Y N N 10.040 -0.703 23.049 1.503 1.053 -0.024 C3 UGV 9 UGV C2 C8 C 0 1 Y N N 10.046 0.035 24.213 2.036 1.046 -1.247 C2 UGV 10 UGV C1 C9 C 0 1 Y N N 11.306 0.556 24.540 3.229 0.353 -1.360 C1 UGV 11 UGV S S1 S 0 1 Y N N 11.623 -0.771 22.359 2.538 0.152 1.076 S UGV 12 UGV C C10 C 0 1 Y N N 12.241 0.199 23.632 3.665 -0.203 -0.227 C UGV 13 UGV CL CL1 CL 0 0 N N N 13.907 0.605 23.658 5.126 -1.127 -0.063 CL UGV 14 UGV N N2 N 0 1 N N N 7.299 -0.699 20.671 -2.191 1.168 0.462 N UGV 15 UGV C9 C11 C 0 1 Y N N 5.442 1.399 17.629 -5.405 -1.289 -0.319 C9 UGV 16 UGV H1 H1 H 0 1 N N N 8.038 -1.484 23.120 0.062 2.606 -0.278 H1 UGV 17 UGV H2 H2 H 0 1 N N N 9.132 -2.329 21.973 0.266 2.050 1.400 H2 UGV 18 UGV H3 H3 H 0 1 N N N 4.917 0.521 20.833 -2.191 -1.493 0.686 H3 UGV 19 UGV H4 H4 H 0 1 N N N 3.826 1.778 18.990 -4.150 -2.944 0.206 H4 UGV 20 UGV H5 H5 H 0 1 N N N 8.204 -0.236 18.227 -4.608 1.888 -0.341 H5 UGV 21 UGV H6 H6 H 0 1 N N N 9.164 0.197 24.816 1.571 1.543 -2.086 H6 UGV 22 UGV H7 H7 H 0 1 N N N 11.504 1.166 25.409 3.766 0.269 -2.293 H7 UGV 23 UGV H8 H8 H 0 1 N N N 6.854 -1.548 20.954 -2.350 2.045 0.845 H8 UGV 24 UGV H9 H9 H 0 1 N N N 4.956 1.932 16.825 -6.261 -1.914 -0.530 H9 UGV 25 # # 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 UGV N1 C9 DOUB Y N 1 UGV N1 C10 SING Y N 2 UGV C9 C8 SING Y N 3 UGV C10 C6 DOUB Y N 4 UGV C8 C7 DOUB Y N 5 UGV C6 C7 SING Y N 6 UGV C6 N SING N N 7 UGV N C5 SING N N 8 UGV O C5 DOUB N N 9 UGV C5 C4 SING N N 10 UGV S C3 SING Y N 11 UGV S C SING Y N 12 UGV C4 C3 SING N N 13 UGV C3 C2 DOUB Y N 14 UGV C CL SING N N 15 UGV C C1 DOUB Y N 16 UGV C2 C1 SING Y N 17 UGV C4 H1 SING N N 18 UGV C4 H2 SING N N 19 UGV C7 H3 SING N N 20 UGV C8 H4 SING N N 21 UGV C10 H5 SING N N 22 UGV C2 H6 SING N N 23 UGV C1 H7 SING N N 24 UGV N H8 SING N N 25 UGV C9 H9 SING N N 26 # # 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 UGV SMILES ACDLabs 12.01 "n2cccc(NC(Cc1ccc(s1)Cl)=O)c2" UGV InChI InChI 1.03 "InChI=1S/C11H9ClN2OS/c12-10-4-3-9(16-10)6-11(15)14-8-2-1-5-13-7-8/h1-5,7H,6H2,(H,14,15)" UGV InChIKey InChI 1.03 VLAXFSPPTLAYDD-UHFFFAOYSA-N UGV SMILES_CANONICAL CACTVS 3.385 "Clc1sc(CC(=O)Nc2cccnc2)cc1" UGV SMILES CACTVS 3.385 "Clc1sc(CC(=O)Nc2cccnc2)cc1" UGV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)NC(=O)Cc2ccc(s2)Cl" UGV SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)NC(=O)Cc2ccc(s2)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 UGV "SYSTEMATIC NAME" ACDLabs 12.01 "2-(5-chlorothiophen-2-yl)-N-(pyridin-3-yl)acetamide" UGV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(5-chloranylthiophen-2-yl)-~{N}-pyridin-3-yl-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 UGV "Create component" 2020-05-18 RCSB UGV "Initial release" 2020-05-27 RCSB ##