data_8XO # _chem_comp.id 8XO _chem_comp.name "2-[E-(E-16-azido-2-oxidanylidene-hexadec-3-enylidene)amino]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H30 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-02 _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 350.456 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8XO _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 5WR1 _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 8XO C15 C1 C 0 1 N N N 19.815 18.031 16.677 -7.571 -0.686 0.023 C15 8XO 1 8XO C14 C2 C 0 1 N N N 19.256 16.656 16.554 -6.477 0.229 -0.379 C14 8XO 2 8XO C13 C3 C 0 1 N N N 18.574 16.260 15.287 -5.232 0.271 0.398 C13 8XO 3 8XO C12 C4 C 0 1 N N N 18.385 17.194 14.334 -4.247 1.094 0.036 C12 8XO 4 8XO C16 C5 C 0 1 N N N 20.654 19.876 17.863 -9.736 -1.631 -0.261 C16 8XO 5 8XO C11 C6 C 0 1 N N N 17.691 16.985 12.974 -2.969 1.137 0.834 C11 8XO 6 8XO O2 O1 O 0 1 N N N 21.039 21.528 19.487 -10.898 0.379 0.143 O2 8XO 7 8XO C17 C7 C 0 1 N N N 20.778 20.309 19.305 -10.939 -0.829 0.166 C17 8XO 8 8XO O1 O2 O 0 1 N N N 20.643 19.450 20.242 -12.055 -1.455 0.571 O1 8XO 9 8XO N N1 N 0 1 N N N 20.166 18.497 17.789 -8.657 -0.722 -0.654 N 8XO 10 8XO O O3 O 0 1 N N N 19.302 15.921 17.564 -6.610 0.946 -1.352 O 8XO 11 8XO C10 C8 C 0 1 N N N 18.238 17.987 11.913 -1.780 0.881 -0.094 C10 8XO 12 8XO C9 C9 C 0 1 N N N 18.252 17.377 10.502 -0.482 0.924 0.716 C9 8XO 13 8XO C8 C10 C 0 1 N N N 17.385 18.141 9.501 0.707 0.668 -0.212 C8 8XO 14 8XO C7 C11 C 0 1 N N N 18.023 19.452 8.980 2.004 0.711 0.597 C7 8XO 15 8XO C C12 C 0 1 N N N 17.261 20.708 9.428 3.193 0.455 -0.331 C 8XO 16 8XO C1 C13 C 0 1 N N N 17.178 21.862 8.431 4.491 0.498 0.479 C1 8XO 17 8XO C2 C14 C 0 1 N N N 15.829 22.587 8.635 5.680 0.242 -0.449 C2 8XO 18 8XO C3 C15 C 0 1 N N N 15.822 24.094 8.292 6.977 0.285 0.361 C3 8XO 19 8XO C4 C16 C 0 1 N N N 14.874 24.897 9.218 8.166 0.029 -0.567 C4 8XO 20 8XO C5 C17 C 0 1 N N N 15.259 26.379 9.429 9.464 0.072 0.242 C5 8XO 21 8XO C6 C18 C 0 1 N N N 14.466 27.072 10.556 10.653 -0.184 -0.686 C6 8XO 22 8XO N1 N2 N 0 1 N N N 15.275 28.242 10.992 11.895 -0.143 0.090 N1 8XO 23 8XO N2 N3 N 1 1 N N N 15.281 28.587 12.208 12.563 -1.046 0.130 N2 8XO 24 8XO N3 N4 N -1 1 N N N 15.367 29.001 13.292 13.231 -1.949 0.169 N3 8XO 25 8XO H1 H1 H 0 1 N N N 19.921 18.640 15.791 -7.451 -1.326 0.885 H1 8XO 26 8XO H2 H2 H 0 1 N N N 18.238 15.245 15.137 -5.114 -0.366 1.263 H2 8XO 27 8XO H3 H3 H 0 1 N N N 18.756 18.186 14.544 -4.365 1.731 -0.828 H3 8XO 28 8XO H4 H4 H 0 1 N N N 21.640 19.939 17.379 -9.403 -2.254 0.569 H4 8XO 29 8XO H5 H5 H 0 1 N N N 19.947 20.540 17.344 -10.004 -2.265 -1.106 H5 8XO 30 8XO H6 H6 H 0 1 N N N 16.609 17.142 13.094 -2.863 2.118 1.298 H6 8XO 31 8XO H7 H7 H 0 1 N N N 17.877 15.957 12.629 -2.998 0.370 1.608 H7 8XO 32 8XO H8 H8 H 0 1 N N N 20.770 19.875 21.082 -12.800 -0.898 0.835 H8 8XO 33 8XO H9 H9 H 0 1 N N N 19.265 18.271 12.188 -1.886 -0.100 -0.558 H9 8XO 34 8XO H10 H10 H 0 1 N N N 17.599 18.882 11.907 -1.751 1.648 -0.868 H10 8XO 35 8XO H11 H11 H 0 1 N N N 17.882 16.343 10.566 -0.376 1.905 1.180 H11 8XO 36 8XO H12 H12 H 0 1 N N N 19.289 17.374 10.134 -0.511 0.157 1.489 H12 8XO 37 8XO H13 H13 H 0 1 N N N 16.432 18.392 9.991 0.601 -0.312 -0.677 H13 8XO 38 8XO H14 H14 H 0 1 N N N 17.193 17.485 8.639 0.736 1.435 -0.986 H14 8XO 39 8XO H15 H15 H 0 1 N N N 18.036 19.423 7.880 2.110 1.692 1.062 H15 8XO 40 8XO H16 H16 H 0 1 N N N 19.054 19.514 9.357 1.975 -0.056 1.371 H16 8XO 41 8XO H17 H17 H 0 1 N N N 17.753 21.088 10.335 3.087 -0.525 -0.795 H17 8XO 42 8XO H18 H18 H 0 1 N N N 16.232 20.403 9.669 3.222 1.222 -1.104 H18 8XO 43 8XO H19 H19 H 0 1 N N N 17.238 21.471 7.405 4.597 1.479 0.943 H19 8XO 44 8XO H20 H20 H 0 1 N N N 18.007 22.564 8.605 4.462 -0.269 1.253 H20 8XO 45 8XO H21 H21 H 0 1 N N N 15.543 22.479 9.692 5.574 -0.738 -0.913 H21 8XO 46 8XO H22 H22 H 0 1 N N N 15.079 22.092 8.000 5.709 1.009 -1.223 H22 8XO 47 8XO H23 H23 H 0 1 N N N 16.843 24.488 8.402 7.083 1.266 0.825 H23 8XO 48 8XO H24 H24 H 0 1 N N N 15.491 24.219 7.251 6.948 -0.482 1.135 H24 8XO 49 8XO H25 H25 H 0 1 N N N 13.865 24.867 8.781 8.060 -0.951 -1.032 H25 8XO 50 8XO H26 H26 H 0 1 N N N 14.862 24.405 10.202 8.195 0.796 -1.341 H26 8XO 51 8XO H27 H27 H 0 1 N N N 16.330 26.428 9.677 9.570 1.053 0.707 H27 8XO 52 8XO H28 H28 H 0 1 N N N 15.075 26.922 8.490 9.435 -0.695 1.016 H28 8XO 53 8XO H29 H29 H 0 1 N N N 13.488 27.406 10.181 10.547 -1.164 -1.150 H29 8XO 54 8XO H30 H30 H 0 1 N N N 14.318 26.379 11.397 10.682 0.583 -1.459 H30 8XO 55 # 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 8XO C3 C2 SING N N 1 8XO C3 C4 SING N N 2 8XO C1 C2 SING N N 3 8XO C1 C SING N N 4 8XO C7 C SING N N 5 8XO C7 C8 SING N N 6 8XO C4 C5 SING N N 7 8XO C5 C6 SING N N 8 8XO C8 C9 SING N N 9 8XO C9 C10 SING N N 10 8XO C6 N1 SING N N 11 8XO N1 N2 DOUB N N 12 8XO C10 C11 SING N N 13 8XO N2 N3 DOUB N N 14 8XO C11 C12 SING N N 15 8XO C12 C13 DOUB N E 16 8XO C13 C14 SING N N 17 8XO C14 C15 SING N N 18 8XO C14 O DOUB N N 19 8XO C15 N DOUB N N 20 8XO N C16 SING N N 21 8XO C16 C17 SING N N 22 8XO C17 O2 DOUB N N 23 8XO C17 O1 SING N N 24 8XO C15 H1 SING N N 25 8XO C13 H2 SING N N 26 8XO C12 H3 SING N N 27 8XO C16 H4 SING N N 28 8XO C16 H5 SING N N 29 8XO C11 H6 SING N N 30 8XO C11 H7 SING N N 31 8XO O1 H8 SING N N 32 8XO C10 H9 SING N N 33 8XO C10 H10 SING N N 34 8XO C9 H11 SING N N 35 8XO C9 H12 SING N N 36 8XO C8 H13 SING N N 37 8XO C8 H14 SING N N 38 8XO C7 H15 SING N N 39 8XO C7 H16 SING N N 40 8XO C H17 SING N N 41 8XO C H18 SING N N 42 8XO C1 H19 SING N N 43 8XO C1 H20 SING N N 44 8XO C2 H21 SING N N 45 8XO C2 H22 SING N N 46 8XO C3 H23 SING N N 47 8XO C3 H24 SING N N 48 8XO C4 H25 SING N N 49 8XO C4 H26 SING N N 50 8XO C5 H27 SING N N 51 8XO C5 H28 SING N N 52 8XO C6 H29 SING N N 53 8XO C6 H30 SING N N 54 # 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 8XO InChI InChI 1.03 "InChI=1S/C18H30N4O3/c19-22-21-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17(23)15-20-16-18(24)25/h11,13,15H,1-10,12,14,16H2,(H,24,25)/b13-11+,20-15+" 8XO InChIKey InChI 1.03 VMJXHBQSQBKHEB-PZBCRXGTSA-N 8XO SMILES_CANONICAL CACTVS 3.385 "OC(=O)CN=CC(=O)/C=C/CCCCCCCCCCCCN=[N+]=[N-]" 8XO SMILES CACTVS 3.385 "OC(=O)CN=CC(=O)C=CCCCCCCCCCCCCN=[N+]=[N-]" 8XO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CCCCCCN=[N+]=[N-])CCCCC/C=C/C(=O)/C=N/CC(=O)O" 8XO SMILES "OpenEye OEToolkits" 2.0.6 "C(CCCCCCN=[N+]=[N-])CCCCCC=CC(=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 8XO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(~{E})-[(~{E})-16-azido-2-oxidanylidene-hexadec-3-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 8XO "Create component" 2017-11-02 PDBJ 8XO "Initial release" 2017-11-22 RCSB #