data_5D4 # _chem_comp.id 5D4 _chem_comp.name "N-(6-ACETAMIDOHEXYL)ACETAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C10 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-03 _chem_comp.pdbx_modified_date 2016-03-11 _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 200.278 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5D4 _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 5A7C _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5D4 O1 O1 O 0 1 N N N 11.932 -12.911 77.923 5.682 -1.250 0.000 O1 5D4 1 5D4 C8 C8 C 0 1 N N N 12.590 -13.923 77.962 5.545 -0.045 0.001 C8 5D4 2 5D4 C9 C9 C 0 1 N N N 13.777 -14.024 78.861 6.758 0.850 -0.004 C9 5D4 3 5D4 N1 N1 N 0 1 N N N 12.254 -14.994 77.229 4.310 0.493 0.002 N1 5D4 4 5D4 C7 C7 C 0 1 N N N 12.936 -16.292 77.263 3.132 -0.377 0.001 C7 5D4 5 5D4 C6 C6 C 0 1 N N N 12.657 -17.163 76.025 1.864 0.480 0.001 C6 5D4 6 5D4 C5 C5 C 0 1 N N N 13.858 -18.003 75.534 0.634 -0.429 0.000 C5 5D4 7 5D4 C4 C4 C 0 1 N N N 14.960 -17.185 74.859 -0.634 0.429 0.001 C4 5D4 8 5D4 C3 C3 C 0 1 N N N 16.062 -16.771 75.842 -1.864 -0.480 -0.000 C3 5D4 9 5D4 C2 C2 C 0 1 N N N 17.446 -16.995 75.245 -3.132 0.377 0.000 C2 5D4 10 5D4 N N N 0 1 N N N 18.516 -16.290 75.956 -4.310 -0.493 -0.001 N 5D4 11 5D4 C1 C1 C 0 1 N N N 19.535 -15.584 75.364 -5.545 0.045 -0.000 C1 5D4 12 5D4 O O O 0 1 N N N 19.771 -15.561 74.140 -5.682 1.250 0.001 O 5D4 13 5D4 C C C 0 1 N N N 20.334 -14.716 76.327 -6.758 -0.850 -0.001 C 5D4 14 5D4 H91C H91C H 0 0 N N N 13.901 -13.081 79.413 7.045 1.066 -1.033 H91C 5D4 15 5D4 H92C H92C H 0 0 N N N 13.628 -14.849 79.573 6.523 1.782 0.511 H92C 5D4 16 5D4 H93C H93C H 0 0 N N N 14.677 -14.217 78.259 7.581 0.350 0.506 H93C 5D4 17 5D4 H1 H1 H 0 1 N N N 11.475 -14.900 76.609 4.201 1.457 0.002 H1 5D4 18 5D4 H71C H71C H 0 0 N N N 14.020 -16.115 77.327 3.145 -1.005 -0.890 H71C 5D4 19 5D4 H72C H72C H 0 0 N N N 12.600 -16.839 78.157 3.145 -1.007 0.890 H72C 5D4 20 5D4 H61C H61C H 0 0 N N N 11.836 -17.852 76.271 1.851 1.109 0.892 H61C 5D4 21 5D4 H62C H62C H 0 0 N N N 12.346 -16.500 75.204 1.851 1.110 -0.888 H62C 5D4 22 5D4 H51C H51C H 0 0 N N N 14.294 -18.521 76.401 0.647 -1.057 -0.890 H51C 5D4 23 5D4 H52C H52C H 0 0 N N N 13.488 -18.745 74.812 0.646 -1.059 0.890 H52C 5D4 24 5D4 H41C H41C H 0 0 N N N 15.410 -17.790 74.058 -0.647 1.057 0.891 H41C 5D4 25 5D4 H42C H42C H 0 0 N N N 14.513 -16.278 74.426 -0.646 1.059 -0.889 H42C 5D4 26 5D4 H31C H31C H 0 0 N N N 15.944 -15.705 76.085 -1.851 -1.109 -0.891 H31C 5D4 27 5D4 H32C H32C H 0 0 N N N 15.966 -17.369 76.761 -1.851 -1.110 0.889 H32C 5D4 28 5D4 H21C H21C H 0 0 N N N 17.664 -18.073 75.270 -3.145 1.005 0.891 H21C 5D4 29 5D4 H22C H22C H 0 0 N N N 17.434 -16.647 74.202 -3.144 1.007 -0.889 H22C 5D4 30 5D4 H H H 0 1 N N N 18.503 -16.326 76.955 -4.201 -1.457 -0.001 H 5D4 31 5D4 HC1 HC1 H 0 1 N N N 21.078 -14.133 75.765 -6.439 -1.893 -0.002 HC1 5D4 32 5D4 HC2 HC2 H 0 1 N N N 19.653 -14.031 76.854 -7.355 -0.654 0.889 HC2 5D4 33 5D4 HC3 HC3 H 0 1 N N N 20.847 -15.357 77.059 -7.355 -0.652 -0.891 HC3 5D4 34 # 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 5D4 O1 C8 DOUB N N 1 5D4 C8 C9 SING N N 2 5D4 C8 N1 SING N N 3 5D4 N1 C7 SING N N 4 5D4 C7 C6 SING N N 5 5D4 C6 C5 SING N N 6 5D4 C5 C4 SING N N 7 5D4 C4 C3 SING N N 8 5D4 C3 C2 SING N N 9 5D4 C2 N SING N N 10 5D4 N C1 SING N N 11 5D4 C1 O DOUB N N 12 5D4 C1 C SING N N 13 5D4 C9 H91C SING N N 14 5D4 C9 H92C SING N N 15 5D4 C9 H93C SING N N 16 5D4 N1 H1 SING N N 17 5D4 C7 H71C SING N N 18 5D4 C7 H72C SING N N 19 5D4 C6 H61C SING N N 20 5D4 C6 H62C SING N N 21 5D4 C5 H51C SING N N 22 5D4 C5 H52C SING N N 23 5D4 C4 H41C SING N N 24 5D4 C4 H42C SING N N 25 5D4 C3 H31C SING N N 26 5D4 C3 H32C SING N N 27 5D4 C2 H21C SING N N 28 5D4 C2 H22C SING N N 29 5D4 N H SING N N 30 5D4 C HC1 SING N N 31 5D4 C HC2 SING N N 32 5D4 C HC3 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 5D4 InChI InChI 1.03 "InChI=1S/C10H20N2O2/c1-9(13)11-7-5-3-4-6-8-12-10(2)14/h3-8H2,1-2H3,(H,11,13)(H,12,14)" 5D4 InChIKey InChI 1.03 BNQSTAOJRULKNX-UHFFFAOYSA-N 5D4 SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCCCCCCNC(C)=O" 5D4 SMILES CACTVS 3.385 "CC(=O)NCCCCCCNC(C)=O" 5D4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)NCCCCCCNC(=O)C" 5D4 SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NCCCCCCNC(=O)C" # 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 5D4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(6-acetamidohexyl)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 5D4 "Create component" 2015-07-03 EBI 5D4 "Initial release" 2016-03-16 RCSB #