data_9TR # _chem_comp.id 9TR _chem_comp.name "N6-{[(3-azidophenyl)methoxy]carbonyl}-L-lysine" _chem_comp.type "peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H19 N5 O4" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-31 _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 321.332 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9TR _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 6AAC _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 9TR C15 C1 C 0 1 Y N N 263.687 47.575 139.863 4.071 -0.931 -0.011 C15 9TR 1 9TR C17 C2 C 0 1 Y N N 263.718 49.633 138.503 5.934 0.584 0.133 C17 9TR 2 9TR C21 C3 C 0 1 Y N N 263.840 48.878 137.407 6.422 0.093 -1.105 C21 9TR 3 9TR C22 C4 C 0 1 Y N N 263.907 47.520 137.505 5.738 -0.889 -1.758 C22 9TR 4 9TR O O1 O 0 1 N N N 255.305 50.072 144.720 -8.567 0.823 -1.209 O 9TR 5 9TR C C5 C 0 1 N N N 256.432 50.360 145.454 -7.906 1.085 -0.232 C 9TR 6 9TR OXT O2 O 0 1 N Y N 256.513 51.600 146.020 -8.090 2.248 0.411 OXT 9TR 7 9TR CA C6 C 0 1 N N S 257.636 49.383 145.674 -6.874 0.105 0.264 CA 9TR 8 9TR N N1 N 0 1 N N N 258.082 49.546 147.084 -7.173 -1.232 -0.267 N 9TR 9 9TR CB C7 C 0 1 N N N 257.421 47.887 145.321 -5.486 0.542 -0.208 CB 9TR 10 9TR CG C8 C 0 1 N N N 257.530 47.452 143.841 -4.427 -0.381 0.398 CG 9TR 11 9TR CD C9 C 0 1 N N N 259.008 47.251 143.492 -3.039 0.057 -0.075 CD 9TR 12 9TR CE C10 C 0 1 N N N 259.250 46.930 142.054 -1.980 -0.866 0.532 CE 9TR 13 9TR NZ N2 N 0 1 N N N 260.518 47.600 141.781 -0.651 -0.447 0.079 NZ 9TR 14 9TR C11 C11 C 0 1 N N N 261.674 46.789 142.096 0.443 -1.119 0.489 C11 9TR 15 9TR O12 O3 O 0 1 N N N 261.423 45.677 142.282 0.327 -2.072 1.234 O12 9TR 16 9TR O13 O4 O 0 1 N N N 262.977 47.166 142.146 1.665 -0.734 0.073 O13 9TR 17 9TR C14 C12 C 0 1 N N N 263.664 46.624 141.012 2.798 -1.504 0.555 C14 9TR 18 9TR C16 C13 C 0 1 Y N N 263.619 49.001 139.785 4.736 0.047 0.669 C16 9TR 19 9TR N18 N3 N 0 1 N N N 263.651 51.037 138.171 6.592 1.533 0.783 N18 9TR 20 9TR N19 N4 N 1 1 N N N 263.507 51.815 139.019 7.541 1.954 0.352 N19 9TR 21 9TR N20 N5 N -1 1 N N N 263.381 52.664 139.921 8.490 2.376 -0.078 N20 9TR 22 9TR C23 C14 C 0 1 Y N N 263.862 46.875 138.709 4.565 -1.404 -1.220 C23 9TR 23 9TR H21 H1 H 0 1 N N N 263.886 49.348 136.436 7.333 0.492 -1.526 H1 9TR 24 9TR H22 H2 H 0 1 N N N 263.999 46.935 136.602 6.106 -1.265 -2.701 H2 9TR 25 9TR HXT H3 H 0 1 N Y N 255.733 52.098 145.806 -8.763 2.845 0.055 H3 9TR 26 9TR H4 H4 H 0 1 N N N 258.451 49.744 145.029 -6.895 0.076 1.354 H4 9TR 27 9TR H H5 H 0 1 N N N 258.212 50.517 147.283 -7.160 -1.232 -1.276 H5 9TR 28 9TR H2 H6 H 0 1 N Y N 257.388 49.170 147.698 -6.534 -1.919 0.103 H6 9TR 29 9TR H8 H8 H 0 1 N N N 256.413 47.614 145.666 -5.438 0.485 -1.296 H8 9TR 30 9TR H9 H9 H 0 1 N N N 258.169 47.310 145.884 -5.300 1.567 0.111 H9 9TR 31 9TR H10 H10 H 0 1 N N N 257.100 48.231 143.194 -4.475 -0.324 1.485 H10 9TR 32 9TR H11 H11 H 0 1 N N N 256.984 46.509 143.692 -4.613 -1.406 0.079 H11 9TR 33 9TR H12 H12 H 0 1 N N N 259.399 46.424 144.102 -2.991 0.000 -1.162 H12 9TR 34 9TR H13 H13 H 0 1 N N N 259.551 48.176 143.737 -2.853 1.082 0.244 H13 9TR 35 9TR H14 H14 H 0 1 N N N 258.446 47.329 141.418 -2.028 -0.809 1.619 H14 9TR 36 9TR H15 H15 H 0 1 N N N 259.334 45.844 141.899 -2.166 -1.891 0.213 H15 9TR 37 9TR H16 H16 H 0 1 N N N 260.581 48.528 141.413 -0.558 0.314 -0.515 H16 9TR 38 9TR H17 H17 H 0 1 N N N 263.156 45.700 140.698 2.694 -2.541 0.237 H17 9TR 39 9TR H18 H18 H 0 1 N N N 264.700 46.393 141.302 2.831 -1.459 1.643 H18 9TR 40 9TR H19 H19 H 0 1 N N N 263.495 49.593 140.680 4.352 0.410 1.611 H19 9TR 41 9TR H23 H21 H 0 1 N N N 263.966 45.801 138.745 4.032 -2.182 -1.747 H21 9TR 42 # # 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 9TR C21 C22 DOUB Y N 1 9TR C21 C17 SING Y N 2 9TR C22 C23 SING Y N 3 9TR N18 C17 SING N N 4 9TR N18 N19 DOUB N N 5 9TR C17 C16 DOUB Y N 6 9TR C23 C15 DOUB Y N 7 9TR N19 N20 DOUB N N 8 9TR C16 C15 SING Y N 9 9TR C15 C14 SING N N 10 9TR C14 O13 SING N N 11 9TR NZ CE SING N N 12 9TR NZ C11 SING N N 13 9TR CE CD SING N N 14 9TR C11 O13 SING N N 15 9TR C11 O12 DOUB N N 16 9TR CD CG SING N N 17 9TR CG CB SING N N 18 9TR O C DOUB N N 19 9TR CB CA SING N N 20 9TR C CA SING N N 21 9TR C OXT SING N N 22 9TR CA N SING N N 23 9TR C21 H21 SING N N 24 9TR C22 H22 SING N N 25 9TR OXT HXT SING N N 26 9TR CA H4 SING N N 27 9TR N H SING N N 28 9TR N H2 SING N N 29 9TR CB H8 SING N N 30 9TR CB H9 SING N N 31 9TR CG H10 SING N N 32 9TR CG H11 SING N N 33 9TR CD H12 SING N N 34 9TR CD H13 SING N N 35 9TR CE H14 SING N N 36 9TR CE H15 SING N N 37 9TR NZ H16 SING N N 38 9TR C14 H17 SING N N 39 9TR C14 H18 SING N N 40 9TR C16 H19 SING N N 41 9TR C23 H23 SING N N 42 # # 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 9TR SMILES ACDLabs 12.01 "c1(COC(NCCCCC(C(=O)O)N)=O)cc(ccc1)N=[N+]=[N-]" 9TR InChI InChI 1.03 "InChI=1S/C14H19N5O4/c15-12(13(20)21)6-1-2-7-17-14(22)23-9-10-4-3-5-11(8-10)18-19-16/h3-5,8,12H,1-2,6-7,9,15H2,(H,17,22)(H,20,21)/t12-/m0/s1" 9TR InChIKey InChI 1.03 HFCHIMDWTVTIEA-LBPRGKRZSA-N 9TR SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCNC(=O)OCc1cccc(c1)N=[N+]=[N-])C(O)=O" 9TR SMILES CACTVS 3.385 "N[CH](CCCCNC(=O)OCc1cccc(c1)N=[N+]=[N-])C(O)=O" 9TR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)N=[N+]=[N-])COC(=O)NCCCC[C@@H](C(=O)O)N" 9TR SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)N=[N+]=[N-])COC(=O)NCCCCC(C(=O)O)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 9TR "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-{[(3-azidophenyl)methoxy]carbonyl}-L-lysine" 9TR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-6-[(3-azidophenyl)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 9TR "Create component" 2018-07-31 PDBJ 9TR "Initial release" 2019-04-17 RCSB ##