data_S0K # _chem_comp.id S0K _chem_comp.name "N-[2-(morpholin-4-yl)phenyl]thiophene-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 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 2013-11-07 _chem_comp.pdbx_modified_date 2014-04-11 _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 288.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S0K _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 3WKD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 S0K C9 C9 C 0 1 Y N N -18.546 -3.783 53.394 2.945 2.963 0.183 C9 S0K 1 S0K C11 C11 C 0 1 Y N N -19.093 -4.717 54.246 1.685 3.525 0.275 C11 S0K 2 S0K C4 C4 C 0 1 Y N N -17.185 -3.658 53.305 3.089 1.591 0.094 C4 S0K 3 S0K C6 C6 C 0 1 Y N N -18.288 -5.528 55.006 0.562 2.718 0.284 C6 S0K 4 S0K C17 C17 C 0 1 Y N N -14.878 -7.673 57.766 -4.147 0.641 -0.514 C17 S0K 5 S0K C19 C19 C 0 1 Y N N -14.270 -8.603 58.602 -5.097 -0.266 -0.319 C19 S0K 6 S0K C18 C18 C 0 1 Y N N -15.425 -9.652 56.684 -2.850 -1.068 0.420 C18 S0K 7 S0K C14 C14 C 0 1 Y N N -15.533 -8.276 56.650 -2.841 0.192 -0.092 C14 S0K 8 S0K C1 C1 C 0 1 Y N N -16.373 -4.479 54.066 1.968 0.774 0.096 C1 S0K 9 S0K C2 C2 C 0 1 Y N N -16.914 -5.419 54.921 0.698 1.340 0.200 C2 S0K 10 S0K C10 C10 C 0 1 N N N -16.256 -7.618 55.615 -1.624 1.012 -0.209 C10 S0K 11 S0K C7 C7 C 0 1 N N N -14.630 -2.990 53.672 2.902 -1.137 1.130 C7 S0K 12 S0K C8 C8 C 0 1 N N N -14.372 -5.441 53.227 2.715 -0.999 -1.279 C8 S0K 13 S0K C12 C12 C 0 1 N N N -13.183 -2.905 54.022 2.984 -2.662 1.024 C12 S0K 14 S0K C13 C13 C 0 1 N N N -12.893 -5.270 53.493 2.799 -2.526 -1.360 C13 S0K 15 S0K N3 N3 N 0 1 N N N -14.991 -4.358 53.967 2.112 -0.615 0.005 N3 S0K 16 S0K N5 N5 N 0 1 N N N -16.089 -6.258 55.698 -0.439 0.521 0.203 N5 S0K 17 S0K O15 O15 O 0 1 N N N -16.983 -8.238 54.822 -1.689 2.133 -0.678 O15 S0K 18 S0K O16 O16 O 0 1 N N N -12.526 -3.898 53.254 3.544 -3.018 -0.243 O16 S0K 19 S0K S20 S20 S 0 1 Y N N -14.524 -10.230 58.047 -4.425 -1.718 0.403 S20 S0K 20 S0K H1 H1 H 0 1 N N N -19.188 -3.151 52.798 3.818 3.598 0.177 H1 S0K 21 S0K H2 H2 H 0 1 N N N -20.166 -4.812 54.317 1.577 4.598 0.340 H2 S0K 22 S0K H3 H3 H 0 1 N N N -16.749 -2.923 52.645 4.075 1.155 0.022 H3 S0K 23 S0K H4 H4 H 0 1 N N N -18.730 -6.254 55.673 -0.420 3.161 0.356 H4 S0K 24 S0K H5 H5 H 0 1 N N N -14.857 -6.608 57.942 -4.331 1.612 -0.949 H5 S0K 25 S0K H6 H6 H 0 1 N N N -13.709 -8.346 59.488 -6.139 -0.129 -0.570 H6 S0K 26 S0K H7 H7 H 0 1 N N N -15.858 -10.302 55.938 -1.977 -1.585 0.791 H7 S0K 27 S0K H8 H8 H 0 1 N N N -14.786 -2.767 52.606 2.424 -0.863 2.070 H8 S0K 28 S0K H9 H9 H 0 1 N N N -15.220 -2.291 54.283 3.907 -0.715 1.095 H9 S0K 29 S0K H10 H10 H 0 1 N N N -14.588 -5.353 52.152 3.717 -0.576 -1.352 H10 S0K 30 S0K H11 H11 H 0 1 N N N -14.725 -6.416 53.594 2.100 -0.624 -2.097 H11 S0K 31 S0K H12 H12 H 0 1 N N N -13.039 -3.098 55.095 3.617 -3.049 1.823 H12 S0K 32 S0K H13 H13 H 0 1 N N N -12.789 -1.909 53.772 1.985 -3.087 1.113 H13 S0K 33 S0K H14 H14 H 0 1 N N N -12.674 -5.533 54.538 1.794 -2.947 -1.341 H14 S0K 34 S0K H15 H15 H 0 1 N N N -12.320 -5.927 52.822 3.297 -2.814 -2.286 H15 S0K 35 S0K H16 H16 H 0 1 N N N -15.393 -5.868 56.301 -0.372 -0.399 0.502 H16 S0K 36 # 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 S0K C8 C13 SING N N 1 S0K C8 N3 SING N N 2 S0K O16 C13 SING N N 3 S0K O16 C12 SING N N 4 S0K C4 C9 DOUB Y N 5 S0K C4 C1 SING Y N 6 S0K C9 C11 SING Y N 7 S0K C7 N3 SING N N 8 S0K C7 C12 SING N N 9 S0K N3 C1 SING N N 10 S0K C1 C2 DOUB Y N 11 S0K C11 C6 DOUB Y N 12 S0K O15 C10 DOUB N N 13 S0K C2 C6 SING Y N 14 S0K C2 N5 SING N N 15 S0K C10 N5 SING N N 16 S0K C10 C14 SING N N 17 S0K C14 C18 DOUB Y N 18 S0K C14 C17 SING Y N 19 S0K C18 S20 SING Y N 20 S0K C17 C19 DOUB Y N 21 S0K S20 C19 SING Y N 22 S0K C9 H1 SING N N 23 S0K C11 H2 SING N N 24 S0K C4 H3 SING N N 25 S0K C6 H4 SING N N 26 S0K C17 H5 SING N N 27 S0K C19 H6 SING N N 28 S0K C18 H7 SING N N 29 S0K C7 H8 SING N N 30 S0K C7 H9 SING N N 31 S0K C8 H10 SING N N 32 S0K C8 H11 SING N N 33 S0K C12 H12 SING N N 34 S0K C12 H13 SING N N 35 S0K C13 H14 SING N N 36 S0K C13 H15 SING N N 37 S0K N5 H16 SING N N 38 # 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 S0K SMILES ACDLabs 12.01 "O=C(Nc1ccccc1N2CCOCC2)c3ccsc3" S0K InChI InChI 1.03 "InChI=1S/C15H16N2O2S/c18-15(12-5-10-20-11-12)16-13-3-1-2-4-14(13)17-6-8-19-9-7-17/h1-5,10-11H,6-9H2,(H,16,18)" S0K InChIKey InChI 1.03 SULRJGWRXWPTDW-UHFFFAOYSA-N S0K SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1ccccc1N2CCOCC2)c3cscc3" S0K SMILES CACTVS 3.385 "O=C(Nc1ccccc1N2CCOCC2)c3cscc3" S0K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)NC(=O)c2ccsc2)N3CCOCC3" S0K SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)NC(=O)c2ccsc2)N3CCOCC3" # 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 S0K "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(morpholin-4-yl)phenyl]thiophene-3-carboxamide" S0K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(2-morpholin-4-ylphenyl)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 S0K "Create component" 2013-11-07 PDBJ S0K "Initial release" 2014-04-16 RCSB #