data_NOO # _chem_comp.id NOO _chem_comp.name "N-(3-oxocyclohex-1-en-1-yl)octanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H23 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-25 _chem_comp.pdbx_modified_date 2011-07-01 _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 237.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NOO _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 3P2G _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 NOO C1 C1 C 0 1 N N N 1.864 81.696 52.607 -4.951 0.703 0.455 C1 NOO 1 NOO O1 O1 O 0 1 N N N 3.084 81.703 52.683 -5.718 1.594 0.763 O1 NOO 2 NOO C2 C2 C 0 1 N N N 1.087 80.409 52.474 -3.690 1.021 -0.069 C2 NOO 3 NOO C3 C3 C 0 1 N N N -0.291 80.361 52.376 -2.808 0.065 -0.419 C3 NOO 4 NOO C4 C4 C 0 1 N N N -1.075 81.684 52.405 -3.135 -1.395 -0.258 C4 NOO 5 NOO C5 C5 C 0 1 N N N -0.267 82.921 51.925 -4.646 -1.599 -0.401 C5 NOO 6 NOO C6 C6 C 0 1 N N N 1.091 83.018 52.640 -5.361 -0.734 0.646 C6 NOO 7 NOO N7 N7 N 0 1 N N N -1.072 79.147 52.232 -1.590 0.429 -0.933 N7 NOO 8 NOO C8 C8 C 0 1 N N N -0.757 77.780 52.176 -0.456 0.019 -0.332 C8 NOO 9 NOO O8 O8 O 0 1 N N N 0.385 77.336 52.270 -0.510 -0.742 0.611 O8 NOO 10 NOO C9 C9 C 0 1 N N N -1.884 76.753 51.976 0.880 0.507 -0.831 C9 NOO 11 NOO C10 C10 C 0 1 N N N -3.326 77.286 51.838 1.996 -0.104 0.019 C10 NOO 12 NOO C11 C11 C 0 1 N N N -4.344 76.147 51.625 3.352 0.391 -0.488 C11 NOO 13 NOO C12 C12 C 0 1 N N N -5.776 76.684 51.480 4.468 -0.220 0.362 C12 NOO 14 NOO C13 C13 C 0 1 N N N -6.811 75.563 51.271 5.824 0.275 -0.145 C13 NOO 15 NOO C14 C14 C 0 1 N N N -8.239 76.123 51.132 6.940 -0.336 0.705 C14 NOO 16 NOO C15 C15 C 0 1 N N N -9.280 75.015 50.920 8.296 0.159 0.198 C15 NOO 17 NOO H2 H2 H 0 1 N N N 1.635 79.479 52.454 -3.419 2.059 -0.195 H2 NOO 18 NOO H4 H4 H 0 1 N N N -1.947 81.574 51.744 -2.616 -1.970 -1.024 H4 NOO 19 NOO H4A H4A H 0 1 N N N -1.388 81.868 53.444 -2.815 -1.732 0.728 H4A NOO 20 NOO H5 H5 H 0 1 N N N -0.092 82.832 50.843 -4.961 -1.302 -1.401 H5 NOO 21 NOO H5A H5A H 0 1 N N N -0.848 83.830 52.142 -4.890 -2.648 -0.236 H5A NOO 22 NOO H6 H6 H 0 1 N N N 0.914 83.293 53.690 -5.082 -1.063 1.647 H6 NOO 23 NOO H6A H6A H 0 1 N N N 1.695 83.788 52.139 -6.440 -0.826 0.517 H6A NOO 24 NOO HN7 HN7 H 0 1 N N N -2.053 79.323 52.156 -1.545 0.982 -1.729 HN7 NOO 25 NOO H9 H9 H 0 1 N N N -1.656 76.208 51.048 1.010 0.208 -1.871 H9 NOO 26 NOO H9A H9A H 0 1 N N N -1.872 76.093 52.856 0.921 1.594 -0.757 H9A NOO 27 NOO H10 H10 H 0 1 N N N -3.591 77.827 52.759 1.866 0.195 1.059 H10 NOO 28 NOO H10A H10A H 0 0 N N N -3.369 77.963 50.972 1.955 -1.191 -0.055 H10A NOO 29 NOO H11 H11 H 0 1 N N N -4.077 75.601 50.708 3.482 0.092 -1.528 H11 NOO 30 NOO H11A H11A H 0 0 N N N -4.306 75.472 52.493 3.393 1.478 -0.414 H11A NOO 31 NOO H12 H12 H 0 1 N N N -6.037 77.231 52.398 4.338 0.079 1.402 H12 NOO 32 NOO H12A H12A H 0 0 N N N -5.809 77.355 50.609 4.427 -1.307 0.288 H12A NOO 33 NOO H13 H13 H 0 1 N N N -6.556 75.014 50.352 5.954 -0.024 -1.185 H13 NOO 34 NOO H13A H13A H 0 0 N N N -6.780 74.887 52.139 5.865 1.362 -0.071 H13A NOO 35 NOO H14 H14 H 0 1 N N N -8.492 76.669 52.053 6.810 -0.037 1.745 H14 NOO 36 NOO H14A H14A H 0 0 N N N -8.267 76.800 50.265 6.899 -1.423 0.631 H14A NOO 37 NOO H15 H15 H 0 1 N N N -10.280 75.464 50.827 8.427 -0.140 -0.842 H15 NOO 38 NOO H15A H15A H 0 0 N N N -9.041 74.458 50.002 8.337 1.246 0.272 H15A NOO 39 NOO H15B H15B H 0 0 N N N -9.265 74.329 51.779 9.091 -0.276 0.804 H15B NOO 40 # 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 NOO C1 O1 DOUB N N 1 NOO C1 C2 SING N N 2 NOO C1 C6 SING N N 3 NOO C2 C3 DOUB N N 4 NOO C3 C4 SING N N 5 NOO C3 N7 SING N N 6 NOO C4 C5 SING N N 7 NOO C5 C6 SING N N 8 NOO N7 C8 SING N N 9 NOO C8 O8 DOUB N N 10 NOO C8 C9 SING N N 11 NOO C9 C10 SING N N 12 NOO C10 C11 SING N N 13 NOO C11 C12 SING N N 14 NOO C12 C13 SING N N 15 NOO C13 C14 SING N N 16 NOO C14 C15 SING N N 17 NOO C2 H2 SING N N 18 NOO C4 H4 SING N N 19 NOO C4 H4A SING N N 20 NOO C5 H5 SING N N 21 NOO C5 H5A SING N N 22 NOO C6 H6 SING N N 23 NOO C6 H6A SING N N 24 NOO N7 HN7 SING N N 25 NOO C9 H9 SING N N 26 NOO C9 H9A SING N N 27 NOO C10 H10 SING N N 28 NOO C10 H10A SING N N 29 NOO C11 H11 SING N N 30 NOO C11 H11A SING N N 31 NOO C12 H12 SING N N 32 NOO C12 H12A SING N N 33 NOO C13 H13 SING N N 34 NOO C13 H13A SING N N 35 NOO C14 H14 SING N N 36 NOO C14 H14A SING N N 37 NOO C15 H15 SING N N 38 NOO C15 H15A SING N N 39 NOO C15 H15B SING N N 40 # 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 NOO SMILES ACDLabs 12.01 "O=C1C=C(NC(=O)CCCCCCC)CCC1" NOO SMILES_CANONICAL CACTVS 3.370 "CCCCCCCC(=O)NC1=CC(=O)CCC1" NOO SMILES CACTVS 3.370 "CCCCCCCC(=O)NC1=CC(=O)CCC1" NOO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCC(=O)NC1=CC(=O)CCC1" NOO SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCC(=O)NC1=CC(=O)CCC1" NOO InChI InChI 1.03 "InChI=1S/C14H23NO2/c1-2-3-4-5-6-10-14(17)15-12-8-7-9-13(16)11-12/h11H,2-10H2,1H3,(H,15,17)" NOO InChIKey InChI 1.03 USNFUKCPLYEHLS-UHFFFAOYSA-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 NOO "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-oxocyclohex-1-en-1-yl)octanamide" NOO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-(3-oxocyclohexen-1-yl)octanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NOO "Create component" 2010-10-25 PDBJ NOO "Modify descriptor" 2011-06-04 RCSB #