data_T65 # _chem_comp.id T65 _chem_comp.name "2-[E-(E-2-oxidanylidenehexadec-5-enylidene)amino]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H31 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-01 _chem_comp.pdbx_modified_date 2017-11-17 _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 309.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T65 _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 5WQX _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 T65 O2 O1 O 0 1 N N N 21.082 21.146 20.643 -9.564 -2.468 0.598 O2 T65 1 T65 C17 C1 C 0 1 N N N 20.545 20.181 19.997 -8.645 -1.541 0.286 C17 T65 2 T65 O1 O2 O 0 1 N N N 20.148 19.088 20.516 -8.810 -0.391 0.620 O1 T65 3 T65 C16 C2 C 0 1 N N N 20.348 20.307 18.511 -7.408 -1.932 -0.480 C16 T65 4 T65 N N1 N 0 1 N N N 19.951 18.962 18.135 -6.570 -0.749 -0.693 N T65 5 T65 C15 C3 C 0 1 N N N 20.345 18.400 17.067 -5.404 -0.678 -0.145 C15 T65 6 T65 C14 C4 C 0 1 N N N 19.907 17.006 16.744 -4.560 0.515 -0.360 C14 T65 7 T65 O O3 O 0 1 N N N 19.249 16.331 17.543 -4.961 1.423 -1.049 O T65 8 T65 C13 C5 C 0 1 N N N 20.256 16.449 15.372 -3.198 0.599 0.279 C13 T65 9 T65 C12 C6 C 0 1 N N N 20.017 17.577 14.352 -2.537 1.926 -0.100 C12 T65 10 T65 C11 C7 C 0 1 N N N 19.701 17.126 12.938 -1.175 2.010 0.540 C11 T65 11 T65 C10 C8 C 0 1 N N N 18.467 16.810 12.521 -0.117 2.231 -0.200 C10 T65 12 T65 C9 C9 C 0 1 N N N 18.317 16.367 11.081 1.245 2.315 0.440 C9 T65 13 T65 C8 C10 C 0 1 N N N 17.434 17.333 10.295 2.187 1.314 -0.233 C8 T65 14 T65 C7 C11 C 0 1 N N N 18.199 17.868 9.082 3.570 1.399 0.417 C7 T65 15 T65 C C12 C 0 1 N N N 19.177 19.012 9.403 4.511 0.398 -0.255 C T65 16 T65 C1 C13 C 0 1 N N N 18.462 20.324 9.780 5.894 0.483 0.394 C1 T65 17 T65 C2 C14 C 0 1 N N N 17.787 21.078 8.632 6.836 -0.518 -0.278 C2 T65 18 T65 C3 C15 C 0 1 N N N 16.569 21.871 9.099 8.219 -0.433 0.371 C3 T65 19 T65 C4 C16 C 0 1 N N N 15.432 20.916 9.470 9.160 -1.434 -0.301 C4 T65 20 T65 C5 C17 C 0 1 N N N 14.054 21.383 8.999 10.543 -1.349 0.348 C5 T65 21 T65 C6 C18 C 0 1 N N N 12.955 20.563 9.658 11.485 -2.350 -0.324 C6 T65 22 T65 H1 H1 H 0 1 N N N 21.137 20.919 21.564 -10.341 -2.169 1.090 H1 T65 23 T65 H2 H2 H 0 1 N N N 21.282 20.602 18.009 -6.849 -2.676 0.088 H2 T65 24 T65 H3 H3 H 0 1 N N N 19.559 21.036 18.274 -7.695 -2.352 -1.444 H3 T65 25 T65 H4 H4 H 0 1 N N N 20.998 18.930 16.389 -5.046 -1.490 0.470 H4 T65 26 T65 H5 H5 H 0 1 N N N 19.613 15.587 15.140 -3.301 0.541 1.363 H5 T65 27 T65 H6 H6 H 0 1 N N N 21.310 16.136 15.349 -2.580 -0.227 -0.072 H6 T65 28 T65 H7 H7 H 0 1 N N N 20.925 18.197 14.315 -2.434 1.984 -1.183 H7 T65 29 T65 H8 H8 H 0 1 N N N 19.173 18.184 14.710 -3.155 2.753 0.251 H8 T65 30 T65 H9 H9 H 0 1 N N N 20.514 17.056 12.230 -1.072 1.888 1.608 H9 T65 31 T65 H10 H10 H 0 1 N N N 17.616 16.869 13.184 -0.220 2.353 -1.268 H10 T65 32 T65 H11 H11 H 0 1 N N N 17.862 15.366 11.059 1.641 3.323 0.320 H11 T65 33 T65 H12 H12 H 0 1 N N N 19.311 16.328 10.612 1.163 2.081 1.501 H12 T65 34 T65 H13 H13 H 0 1 N N N 17.145 18.173 10.944 1.791 0.306 -0.113 H13 T65 35 T65 H14 H14 H 0 1 N N N 16.531 16.806 9.953 2.269 1.548 -1.294 H14 T65 36 T65 H15 H15 H 0 1 N N N 17.467 18.237 8.348 3.966 2.408 0.297 H15 T65 37 T65 H16 H16 H 0 1 N N N 18.772 17.038 8.643 3.488 1.165 1.478 H16 T65 38 T65 H17 H17 H 0 1 N N N 19.813 18.704 10.246 4.115 -0.610 -0.135 H17 T65 39 T65 H18 H18 H 0 1 N N N 19.805 19.196 8.518 4.593 0.632 -1.317 H18 T65 40 T65 H19 H19 H 0 1 N N N 19.208 20.996 10.230 6.290 1.492 0.274 H19 T65 41 T65 H20 H20 H 0 1 N N N 17.689 20.083 10.524 5.812 0.249 1.455 H20 T65 42 T65 H21 H21 H 0 1 N N N 17.466 20.351 7.871 6.440 -1.526 -0.158 H21 T65 43 T65 H22 H22 H 0 1 N N N 18.515 21.774 8.190 6.918 -0.283 -1.340 H22 T65 44 T65 H23 H23 H 0 1 N N N 16.841 22.472 9.979 8.615 0.576 0.251 H23 T65 45 T65 H24 H24 H 0 1 N N N 16.236 22.537 8.289 8.137 -0.667 1.432 H24 T65 46 T65 H25 H25 H 0 1 N N N 15.408 20.814 10.565 8.764 -2.442 -0.181 H25 T65 47 T65 H26 H26 H 0 1 N N N 15.640 19.936 9.015 9.242 -1.199 -1.362 H26 T65 48 T65 H27 H27 H 0 1 N N N 13.922 22.443 9.263 10.939 -0.340 0.228 H27 T65 49 T65 H28 H28 H 0 1 N N N 13.987 21.266 7.907 10.461 -1.583 1.410 H28 T65 50 T65 H29 H29 H 0 1 N N N 11.974 20.914 9.306 11.088 -3.358 -0.204 H29 T65 51 T65 H30 H30 H 0 1 N N N 13.081 19.503 9.394 11.566 -2.115 -1.385 H30 T65 52 T65 H31 H31 H 0 1 N N N 13.016 20.679 10.750 12.470 -2.289 0.139 H31 T65 53 # 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 T65 C2 C3 SING N N 1 T65 C2 C1 SING N N 2 T65 C5 C4 SING N N 3 T65 C5 C6 SING N N 4 T65 C7 C SING N N 5 T65 C7 C8 SING N N 6 T65 C3 C4 SING N N 7 T65 C C1 SING N N 8 T65 C8 C9 SING N N 9 T65 C9 C10 SING N N 10 T65 C10 C11 DOUB N E 11 T65 C11 C12 SING N N 12 T65 C12 C13 SING N N 13 T65 C13 C14 SING N N 14 T65 C14 C15 SING N N 15 T65 C14 O DOUB N N 16 T65 C15 N DOUB N N 17 T65 N C16 SING N N 18 T65 C16 C17 SING N N 19 T65 C17 O1 DOUB N N 20 T65 C17 O2 SING N N 21 T65 O2 H1 SING N N 22 T65 C16 H2 SING N N 23 T65 C16 H3 SING N N 24 T65 C15 H4 SING N N 25 T65 C13 H5 SING N N 26 T65 C13 H6 SING N N 27 T65 C12 H7 SING N N 28 T65 C12 H8 SING N N 29 T65 C11 H9 SING N N 30 T65 C10 H10 SING N N 31 T65 C9 H11 SING N N 32 T65 C9 H12 SING N N 33 T65 C8 H13 SING N N 34 T65 C8 H14 SING N N 35 T65 C7 H15 SING N N 36 T65 C7 H16 SING N N 37 T65 C H17 SING N N 38 T65 C H18 SING N N 39 T65 C1 H19 SING N N 40 T65 C1 H20 SING N N 41 T65 C2 H21 SING N N 42 T65 C2 H22 SING N N 43 T65 C3 H23 SING N N 44 T65 C3 H24 SING N N 45 T65 C4 H25 SING N N 46 T65 C4 H26 SING N N 47 T65 C5 H27 SING N N 48 T65 C5 H28 SING N N 49 T65 C6 H29 SING N N 50 T65 C6 H30 SING N N 51 T65 C6 H31 SING N N 52 # 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 T65 InChI InChI 1.03 "InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-19-16-18(21)22/h11-12,15H,2-10,13-14,16H2,1H3,(H,21,22)/b12-11+,19-15+" T65 InChIKey InChI 1.03 YSSZBWQPDXCJEP-IHFZGXTKSA-N T65 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCC\C=C\CCC(=O)C=NCC(O)=O" T65 SMILES CACTVS 3.385 "CCCCCCCCCCC=CCCC(=O)C=NCC(O)=O" T65 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCC/C=C/CCC(=O)/C=N/CC(=O)O" T65 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCC=CCCC(=O)C=NCC(=O)O" # 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 T65 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(~{E})-[(~{E})-2-oxidanylidenehexadec-5-enylidene]amino]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T65 "Create component" 2016-12-01 RCSB T65 "Initial release" 2017-11-22 RCSB #