data_AYJ # _chem_comp.id AYJ _chem_comp.name "2-[cyclohexyl(methylsulfonyl)amino]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H18 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-28 _chem_comp.pdbx_modified_date 2018-08-03 _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 234.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AYJ _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 5Q1Y _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 AYJ N1 N1 N 0 1 N N N -14.785 11.790 39.634 0.451 0.170 0.278 N1 AYJ 1 AYJ C4 C1 C 0 1 N N N -15.605 12.352 40.747 -0.912 0.582 -0.068 C4 AYJ 2 AYJ C5 C2 C 0 1 N N N -16.865 11.595 41.137 -1.592 -0.529 -0.871 C5 AYJ 3 AYJ C6 C3 C 0 1 N N N -17.676 12.394 42.158 -3.015 -0.099 -1.233 C6 AYJ 4 AYJ C7 C4 C 0 1 N N N -16.854 12.739 43.385 -3.809 0.164 0.048 C7 AYJ 5 AYJ C8 C5 C 0 1 N N N -15.563 13.436 43.007 -3.130 1.275 0.851 C8 AYJ 6 AYJ C1 C6 C 0 1 N N N -13.904 9.203 39.722 2.091 2.198 1.133 C1 AYJ 7 AYJ S1 S1 S 0 1 N N N -14.931 10.330 38.855 1.743 1.066 -0.241 S1 AYJ 8 AYJ O1 O1 O 0 1 N N N -16.287 9.892 39.001 2.792 0.117 -0.383 O1 AYJ 9 AYJ O2 O2 O 0 1 N N N -14.395 10.472 37.531 1.246 1.782 -1.363 O2 AYJ 10 AYJ C2 C7 C 0 1 N N N -13.992 12.819 38.948 0.669 -1.030 1.089 C2 AYJ 11 AYJ C3 C8 C 0 1 N N N -12.560 12.806 39.427 0.684 -2.244 0.196 C3 AYJ 12 AYJ O3 O3 O 0 1 N N N -12.133 11.809 40.009 0.528 -2.118 -1.000 O3 AYJ 13 AYJ N2 N2 N 0 1 N N N -11.842 13.897 39.201 0.872 -3.468 0.727 N2 AYJ 14 AYJ C9 C9 C 0 1 N N N -14.768 12.619 41.992 -1.707 0.845 1.213 C9 AYJ 15 AYJ H1 H1 H 0 1 N N N -15.947 13.339 40.402 -0.876 1.492 -0.666 H1 AYJ 16 AYJ H2 H2 H 0 1 N N N -17.478 11.427 40.240 -1.026 -0.716 -1.783 H2 AYJ 17 AYJ H3 H3 H 0 1 N N N -16.584 10.626 41.576 -1.628 -1.439 -0.273 H3 AYJ 18 AYJ H4 H4 H 0 1 N N N -18.021 13.326 41.687 -2.978 0.811 -1.831 H4 AYJ 19 AYJ H5 H5 H 0 1 N N N -18.545 11.796 42.469 -3.499 -0.891 -1.805 H5 AYJ 20 AYJ H6 H6 H 0 1 N N N -17.442 13.403 44.035 -4.823 0.470 -0.210 H6 AYJ 21 AYJ H7 H7 H 0 1 N N N -16.615 11.813 43.928 -3.846 -0.746 0.646 H7 AYJ 22 AYJ H8 H8 H 0 1 N N N -14.953 13.575 43.912 -3.093 2.185 0.252 H8 AYJ 23 AYJ H9 H9 H 0 1 N N N -15.800 14.417 42.570 -3.696 1.462 1.763 H9 AYJ 24 AYJ H10 H10 H 0 1 N N N -14.287 9.070 40.745 3.024 2.728 0.940 H10 AYJ 25 AYJ H11 H11 H 0 1 N N N -13.903 8.234 39.202 1.277 2.917 1.227 H11 AYJ 26 AYJ H12 H12 H 0 1 N N N -12.878 9.599 39.763 2.181 1.629 2.059 H12 AYJ 27 AYJ H13 H13 H 0 1 N N N -14.431 13.807 39.152 1.624 -0.949 1.608 H13 AYJ 28 AYJ H14 H14 H 0 1 N N N -14.011 12.626 37.865 -0.134 -1.126 1.820 H14 AYJ 29 AYJ H15 H15 H 0 1 N N N -10.892 13.943 39.510 0.997 -3.569 1.684 H15 AYJ 30 AYJ H16 H16 H 0 1 N N N -12.250 14.674 38.721 0.882 -4.250 0.152 H16 AYJ 31 AYJ H17 H17 H 0 1 N N N -14.479 11.660 42.446 -1.743 -0.065 1.811 H17 AYJ 32 AYJ H18 H18 H 0 1 N N N -13.864 13.177 41.707 -1.222 1.637 1.785 H18 AYJ 33 # 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 AYJ O2 S1 DOUB N N 1 AYJ S1 O1 DOUB N N 2 AYJ S1 N1 SING N N 3 AYJ S1 C1 SING N N 4 AYJ C2 C3 SING N N 5 AYJ C2 N1 SING N N 6 AYJ N2 C3 SING N N 7 AYJ C3 O3 DOUB N N 8 AYJ N1 C4 SING N N 9 AYJ C4 C5 SING N N 10 AYJ C4 C9 SING N N 11 AYJ C5 C6 SING N N 12 AYJ C9 C8 SING N N 13 AYJ C6 C7 SING N N 14 AYJ C8 C7 SING N N 15 AYJ C4 H1 SING N N 16 AYJ C5 H2 SING N N 17 AYJ C5 H3 SING N N 18 AYJ C6 H4 SING N N 19 AYJ C6 H5 SING N N 20 AYJ C7 H6 SING N N 21 AYJ C7 H7 SING N N 22 AYJ C8 H8 SING N N 23 AYJ C8 H9 SING N N 24 AYJ C1 H10 SING N N 25 AYJ C1 H11 SING N N 26 AYJ C1 H12 SING N N 27 AYJ C2 H13 SING N N 28 AYJ C2 H14 SING N N 29 AYJ N2 H15 SING N N 30 AYJ N2 H16 SING N N 31 AYJ C9 H17 SING N N 32 AYJ C9 H18 SING N N 33 # 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 AYJ InChI InChI 1.03 "InChI=1S/C9H18N2O3S/c1-15(13,14)11(7-9(10)12)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H2,10,12)" AYJ InChIKey InChI 1.03 QDBVGTMWMXUNPQ-UHFFFAOYSA-N AYJ SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)N(CC(N)=O)C1CCCCC1" AYJ SMILES CACTVS 3.385 "C[S](=O)(=O)N(CC(N)=O)C1CCCCC1" AYJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N(CC(=O)N)C1CCCCC1" AYJ SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N(CC(=O)N)C1CCCCC1" # 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 AYJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[cyclohexyl(methylsulfonyl)amino]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 AYJ "Create component" 2017-07-28 RCSB AYJ "Initial release" 2018-08-08 RCSB #