data_9UF # _chem_comp.id 9UF _chem_comp.name "N6-{[(6-aminopyridin-3-yl)methoxy]carbonyl}-L-lysine" _chem_comp.type "peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H20 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-02 _chem_comp.pdbx_modified_date 2019-04-12 _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 296.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9UF _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 6AB0 _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 9UF C15 C1 C 0 1 Y N N 263.412 38.599 140.226 -4.749 0.441 0.075 C15 9UF 1 9UF C20 C2 C 0 1 Y N N 263.761 39.371 137.961 -6.470 -0.421 -1.329 C20 9UF 2 9UF C21 C3 C 0 1 Y N N 263.732 38.337 138.896 -5.321 0.336 -1.186 C21 9UF 3 9UF C C4 C 0 1 N N N 256.860 42.208 145.866 7.326 -0.879 0.016 C 9UF 4 9UF CA C5 C 0 1 N N S 257.669 40.894 145.947 6.245 0.165 0.121 CA 9UF 5 9UF CB C6 C 0 1 N N N 256.894 39.665 145.427 4.877 -0.498 -0.047 CB 9UF 6 9UF CG C7 C 0 1 N N N 257.887 38.613 144.917 3.776 0.539 0.184 CG 9UF 7 9UF CD C8 C 0 1 N N N 257.681 38.311 143.424 2.407 -0.125 0.015 CD 9UF 8 9UF CE C9 C 0 1 N N N 258.756 37.417 142.774 1.306 0.912 0.246 CE 9UF 9 9UF C11 C10 C 0 1 N N N 261.153 37.279 142.240 -1.129 1.003 0.242 C11 9UF 10 9UF C14 C11 C 0 1 N N N 263.366 37.458 141.272 -3.501 1.261 0.278 C14 9UF 11 9UF C16 C12 C 0 1 Y N N 263.123 39.923 140.579 -5.338 -0.209 1.141 C16 9UF 12 9UF C18 C13 C 0 1 Y N N 263.474 40.669 138.376 -7.004 -1.058 -0.213 C18 9UF 13 9UF N N1 N 0 1 N N N 258.119 40.668 147.323 6.434 1.173 -0.931 N 9UF 14 9UF NZ N2 N 0 1 N N N 259.982 38.103 142.448 -0.004 0.277 0.084 NZ 9UF 15 9UF N17 N3 N 0 1 Y N N 263.156 40.920 139.664 -6.431 -0.929 0.974 N17 9UF 16 9UF N19 N4 N 0 1 N N N 263.492 41.747 137.449 -8.158 -1.822 -0.342 N19 9UF 17 9UF OXT O1 O 0 1 N Y N 257.266 43.296 146.572 7.612 -1.659 1.071 OXT 9UF 18 9UF O O2 O 0 1 N N N 255.748 42.284 145.082 7.937 -1.015 -1.018 O 9UF 19 9UF O12 O3 O 0 1 N N N 260.996 36.088 142.048 -1.056 2.184 0.518 O12 9UF 20 9UF O13 O4 O 0 1 N N N 262.466 37.813 142.291 -2.333 0.419 0.094 O13 9UF 21 9UF H20 H1 H 0 1 N N N 264.003 39.168 136.928 -6.938 -0.528 -2.296 H20 9UF 22 9UF H21 H2 H 0 1 N N N 263.959 37.327 138.587 -4.880 0.836 -2.036 H21 9UF 23 9UF HA H3 H 0 1 N N N 258.557 41.016 145.309 6.299 0.646 1.098 HA 9UF 24 9UF HB2 H4 H 0 1 N N N 256.230 39.971 144.605 4.791 -0.902 -1.056 HB2 9UF 25 9UF HB3 H5 H 0 1 N N N 256.294 39.237 146.244 4.773 -1.306 0.677 HB3 9UF 26 9UF HG2 H6 H 0 1 N N N 257.748 37.685 145.491 3.862 0.942 1.192 HG2 9UF 27 9UF HG3 H7 H 0 1 N N N 258.910 38.987 145.067 3.880 1.346 -0.541 HG3 9UF 28 9UF HD2 H8 H 0 1 N N N 257.664 39.269 142.883 2.321 -0.528 -0.994 HD2 9UF 29 9UF HD3 H9 H 0 1 N N N 256.709 37.809 143.311 2.303 -0.932 0.739 HD3 9UF 30 9UF HE2 H10 H 0 1 N N N 258.340 36.997 141.847 1.393 1.316 1.255 HE2 9UF 31 9UF HE3 H11 H 0 1 N N N 258.993 36.601 143.472 1.410 1.720 -0.479 HE3 9UF 32 9UF H14 H12 H 0 1 N N N 263.030 36.528 140.790 -3.480 2.076 -0.445 H14 9UF 33 9UF H13 H13 H 0 1 N N N 264.368 37.308 141.700 -3.497 1.672 1.288 H13 9UF 34 9UF H16 H14 H 0 1 N N N 262.868 40.153 141.603 -4.898 -0.127 2.124 H16 9UF 35 9UF H H15 H 0 1 N N N 258.619 41.471 147.647 6.389 0.752 -1.847 H 9UF 36 9UF H2 H16 H 0 1 N Y N 257.326 40.510 147.911 5.760 1.919 -0.842 H2 9UF 37 9UF HZ H18 H 0 1 N N N 260.021 39.099 142.370 -0.062 -0.666 -0.136 HZ 9UF 38 9UF H19 H19 H 0 1 N N N 263.249 42.596 137.919 -8.587 -1.910 -1.208 H19 9UF 39 9UF H18 H20 H 0 1 N N N 264.408 41.834 137.057 -8.533 -2.267 0.433 H18 9UF 40 9UF HXT H21 H 0 1 N Y N 256.672 44.019 146.410 8.313 -2.314 0.955 HXT 9UF 41 # # 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 9UF N19 C18 SING N N 1 9UF C20 C18 DOUB Y N 2 9UF C20 C21 SING Y N 3 9UF C18 N17 SING Y N 4 9UF C21 C15 DOUB Y N 5 9UF N17 C16 DOUB Y N 6 9UF C15 C16 SING Y N 7 9UF C15 C14 SING N N 8 9UF C14 O13 SING N N 9 9UF O12 C11 DOUB N N 10 9UF C11 O13 SING N N 11 9UF C11 NZ SING N N 12 9UF NZ CE SING N N 13 9UF CE CD SING N N 14 9UF CD CG SING N N 15 9UF CG CB SING N N 16 9UF O C DOUB N N 17 9UF CB CA SING N N 18 9UF C CA SING N N 19 9UF C OXT SING N N 20 9UF CA N SING N N 21 9UF C20 H20 SING N N 22 9UF C21 H21 SING N N 23 9UF CA HA SING N N 24 9UF CB HB2 SING N N 25 9UF CB HB3 SING N N 26 9UF CG HG2 SING N N 27 9UF CG HG3 SING N N 28 9UF CD HD2 SING N N 29 9UF CD HD3 SING N N 30 9UF CE HE2 SING N N 31 9UF CE HE3 SING N N 32 9UF C14 H14 SING N N 33 9UF C14 H13 SING N N 34 9UF C16 H16 SING N N 35 9UF N H SING N N 36 9UF N H2 SING N N 37 9UF NZ HZ SING N N 38 9UF N19 H19 SING N N 39 9UF N19 H18 SING N N 40 9UF OXT HXT SING N N 41 # # 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 9UF SMILES ACDLabs 12.01 "c1(cnc(cc1)N)COC(NCCCCC(C(O)=O)N)=O" 9UF InChI InChI 1.03 "InChI=1S/C13H20N4O4/c14-10(12(18)19)3-1-2-6-16-13(20)21-8-9-4-5-11(15)17-7-9/h4-5,7,10H,1-3,6,8,14H2,(H2,15,17)(H,16,20)(H,18,19)/t10-/m0/s1" 9UF InChIKey InChI 1.03 BRYLMTIKKYDVII-JTQLQIEISA-N 9UF SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCNC(=O)OCc1ccc(N)nc1)C(O)=O" 9UF SMILES CACTVS 3.385 "N[CH](CCCCNC(=O)OCc1ccc(N)nc1)C(O)=O" 9UF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ncc1COC(=O)NCCCC[C@@H](C(=O)O)N)N" 9UF SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ncc1COC(=O)NCCCCC(C(=O)O)N)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 9UF "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-{[(6-aminopyridin-3-yl)methoxy]carbonyl}-L-lysine" 9UF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-6-[(6-azanylpyridin-3-yl)methoxycarbonylamino]hexanoic 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 9UF "Create component" 2018-08-02 PDBJ 9UF "Initial release" 2019-04-17 RCSB ##