data_55D # _chem_comp.id 55D _chem_comp.name "2-(butanoylamino)thiophene-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-28 _chem_comp.pdbx_modified_date 2016-01-29 _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 212.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 55D _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 5CTW _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 55D O2 O1 O 0 1 N N N 0.922 32.038 -22.104 1.785 -1.232 0.002 O2 55D 1 55D C6 C1 C 0 1 N N N 0.232 31.813 -23.105 1.663 -0.025 0.007 C6 55D 2 55D C7 C2 C 0 1 N N N 0.404 30.681 -24.138 2.885 0.856 0.004 C7 55D 3 55D C8 C3 C 0 1 N N N 1.737 29.962 -24.019 4.143 -0.016 -0.004 C8 55D 4 55D C9 C4 C 0 1 N N N 1.774 28.782 -24.952 5.384 0.879 -0.007 C9 55D 5 55D N2 N1 N 0 1 N N N -0.821 32.628 -23.455 0.434 0.528 0.008 N2 55D 6 55D C4 C5 C 0 1 Y N N -1.219 33.722 -22.634 -0.691 -0.283 0.005 C4 55D 7 55D C1 C6 C 0 1 Y N N -2.375 34.467 -22.778 -1.983 0.176 0.001 C1 55D 8 55D C5 C7 C 0 1 N N N -3.261 34.128 -23.917 -2.338 1.599 -0.001 C5 55D 9 55D N1 N2 N 0 1 N N N -4.287 34.958 -24.111 -3.634 1.969 -0.005 N1 55D 10 55D O1 O2 O 0 1 N N N -3.055 33.150 -24.684 -1.463 2.445 0.001 O1 55D 11 55D S1 S1 S 0 1 Y N N -0.362 34.264 -21.258 -0.658 -1.987 -0.002 S1 55D 12 55D C3 C8 C 0 1 Y N N -1.504 35.469 -20.893 -2.409 -2.099 -0.002 C3 55D 13 55D C2 C9 C 0 1 Y N N -2.564 35.510 -21.803 -2.957 -0.892 -0.002 C2 55D 14 55D H1 H1 H 0 1 N N N 0.328 31.113 -25.147 2.876 1.488 -0.884 H1 55D 15 55D H2 H2 H 0 1 N N N -0.403 29.948 -23.992 2.884 1.483 0.896 H2 55D 16 55D H3 H3 H 0 1 N N N 1.870 29.612 -22.985 4.152 -0.648 0.884 H3 55D 17 55D H4 H4 H 0 1 N N N 2.549 30.657 -24.279 4.144 -0.642 -0.896 H4 55D 18 55D H5 H5 H 0 1 N N N 2.743 28.269 -24.858 5.374 1.511 -0.896 H5 55D 19 55D H6 H6 H 0 1 N N N 0.964 28.085 -24.693 5.382 1.505 0.885 H6 55D 20 55D H7 H7 H 0 1 N N N 1.642 29.129 -25.987 6.280 0.258 -0.013 H7 55D 21 55D H8 H8 H 0 1 N N N -1.317 32.448 -24.304 0.336 1.493 0.011 H8 55D 22 55D H9 H9 H 0 1 N N N -4.912 34.810 -24.878 -4.331 1.295 -0.007 H9 55D 23 55D H10 H10 H 0 1 N N N -4.432 35.728 -23.490 -3.869 2.911 -0.007 H10 55D 24 55D H11 H11 H 0 1 N N N -1.419 36.134 -20.046 -2.964 -3.025 -0.005 H11 55D 25 55D H12 H12 H 0 1 N N N -3.388 36.208 -21.779 -4.024 -0.724 -0.005 H12 55D 26 # 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 55D C9 C8 SING N N 1 55D O1 C5 DOUB N N 2 55D C7 C8 SING N N 3 55D C7 C6 SING N N 4 55D N1 C5 SING N N 5 55D C5 C1 SING N N 6 55D N2 C6 SING N N 7 55D N2 C4 SING N N 8 55D C6 O2 DOUB N N 9 55D C1 C4 DOUB Y N 10 55D C1 C2 SING Y N 11 55D C4 S1 SING Y N 12 55D C2 C3 DOUB Y N 13 55D S1 C3 SING Y N 14 55D C7 H1 SING N N 15 55D C7 H2 SING N N 16 55D C8 H3 SING N N 17 55D C8 H4 SING N N 18 55D C9 H5 SING N N 19 55D C9 H6 SING N N 20 55D C9 H7 SING N N 21 55D N2 H8 SING N N 22 55D N1 H9 SING N N 23 55D N1 H10 SING N N 24 55D C3 H11 SING N N 25 55D C2 H12 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 55D SMILES ACDLabs 12.01 "O=C(CCC)Nc1sccc1C(N)=O" 55D InChI InChI 1.03 "InChI=1S/C9H12N2O2S/c1-2-3-7(12)11-9-6(8(10)13)4-5-14-9/h4-5H,2-3H2,1H3,(H2,10,13)(H,11,12)" 55D InChIKey InChI 1.03 QFUOJZBSCYPNSJ-UHFFFAOYSA-N 55D SMILES_CANONICAL CACTVS 3.385 "CCCC(=O)Nc1sccc1C(N)=O" 55D SMILES CACTVS 3.385 "CCCC(=O)Nc1sccc1C(N)=O" 55D SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCC(=O)Nc1c(ccs1)C(=O)N" 55D SMILES "OpenEye OEToolkits" 1.9.2 "CCCC(=O)Nc1c(ccs1)C(=O)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 55D "SYSTEMATIC NAME" ACDLabs 12.01 "2-(butanoylamino)thiophene-3-carboxamide" 55D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(butanoylamino)thiophene-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 55D "Create component" 2015-07-28 RCSB 55D "Initial release" 2016-02-03 RCSB #