data_9U9 # _chem_comp.id 9U9 _chem_comp.name "N6-({[(1R,8S,9s)-bicyclo[6.1.0]non-4-yn-9-yl]methoxy}carbonyl)-L-lysine" _chem_comp.type "peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C17 H26 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-01 _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 322.399 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9U9 _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 6AAQ _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 9U9 C15 C1 C 0 1 N N N 265.253 47.764 139.667 265.253 47.764 139.667 C15 9U9 1 9U9 C17 C2 C 0 1 N N N 265.460 50.105 140.893 265.460 50.105 140.893 C17 9U9 2 9U9 C20 C3 C 0 1 N N N 265.836 51.634 138.358 265.836 51.634 138.358 C20 9U9 3 9U9 C21 C4 C 0 1 N N N 266.688 49.609 138.181 266.688 49.609 138.181 C21 9U9 4 9U9 C22 C5 C 0 1 N N R 265.430 48.836 138.561 265.430 48.836 138.561 C22 9U9 5 9U9 C C6 C 0 1 N N N 258.813 50.148 145.791 258.813 50.148 145.791 C 9U9 6 9U9 CA C7 C 0 1 N N S 260.128 49.348 145.785 260.128 49.348 145.785 CA 9U9 7 9U9 CB C8 C 0 1 N N N 259.962 47.841 145.479 259.962 47.841 145.479 CB 9U9 8 9U9 CG C9 C 0 1 N N N 259.973 47.500 143.973 259.973 47.500 143.973 CG 9U9 9 9U9 CD C10 C 0 1 N N N 261.285 46.842 143.567 261.285 46.842 143.567 CD 9U9 10 9U9 CE C11 C 0 1 N N N 261.882 47.464 142.302 261.882 47.464 142.302 CE 9U9 11 9U9 C11 C12 C 0 1 N N N 264.222 46.602 142.338 264.222 46.602 142.338 C11 9U9 12 9U9 C14 C13 C 0 1 N N N 266.096 47.354 140.874 266.096 47.354 140.874 C14 9U9 13 9U9 C16 C14 C 0 1 N N S 264.714 49.202 139.872 264.714 49.202 139.872 C16 9U9 14 9U9 C18 C15 C 0 1 N N N 265.129 51.601 140.751 265.129 51.601 140.751 C18 9U9 15 9U9 C19 C16 C 0 1 N N N 265.472 51.875 139.455 265.472 51.875 139.455 C19 9U9 16 9U9 C23 C17 C 0 1 N N N 266.317 50.858 137.349 266.317 50.858 137.349 C23 9U9 17 9U9 N N1 N 0 1 N N N 260.756 49.573 147.064 260.756 49.573 147.064 N 9U9 18 9U9 NZ N2 N 0 1 N N N 263.306 47.702 142.409 263.306 47.702 142.409 NZ 9U9 19 9U9 OXT O1 O 0 1 N Y N 258.767 51.330 146.482 258.767 51.330 146.482 OXT 9U9 20 9U9 O O2 O 0 1 N N N 257.713 49.708 145.106 257.713 49.708 145.106 O 9U9 21 9U9 O12 O3 O 0 1 N N N 263.708 45.519 142.528 263.708 45.519 142.528 O12 9U9 22 9U9 O13 O4 O 0 1 N N N 265.630 46.718 142.075 265.630 46.718 142.075 O13 9U9 23 9U9 H15 H1 H 0 1 N N N 264.457 47.042 139.434 264.457 47.042 139.434 H15 9U9 24 9U9 H171 H2 H 0 0 N N N 265.184 49.783 141.908 265.185 49.783 141.908 H171 9U9 25 9U9 H172 H3 H 0 0 N N N 266.542 49.973 140.748 266.542 49.973 140.748 H172 9U9 26 9U9 H211 H4 H 0 0 N N N 267.348 48.960 137.587 267.348 48.960 137.587 H211 9U9 27 9U9 H212 H5 H 0 0 N N N 267.211 49.924 139.096 267.211 49.924 139.096 H212 9U9 28 9U9 H22 H6 H 0 1 N N N 264.737 48.696 137.718 264.737 48.696 137.718 H22 9U9 29 9U9 HA H7 H 0 1 N N N 260.769 49.774 144.999 260.769 49.774 144.999 HA 9U9 30 9U9 HB2 H8 H 0 1 N N N 259.004 47.506 145.902 259.004 47.506 145.902 HB2 9U9 31 9U9 HB3 H9 H 0 1 N N N 260.787 47.297 145.963 260.787 47.297 145.963 HB3 9U9 32 9U9 HG2 H10 H 0 1 N N N 259.842 48.426 143.394 259.842 48.426 143.394 HG2 9U9 33 9U9 HG3 H11 H 0 1 N N N 259.144 46.811 143.755 259.144 46.811 143.755 HG3 9U9 34 9U9 HD2 H12 H 0 1 N N N 261.102 45.773 143.383 261.102 45.773 143.383 HD2 9U9 35 9U9 HD3 H13 H 0 1 N N N 262.006 46.954 144.390 262.006 46.954 144.390 HD3 9U9 36 9U9 HE2 H14 H 0 1 N N N 261.379 48.424 142.112 261.379 48.424 142.112 HE2 9U9 37 9U9 HE3 H15 H 0 1 N N N 261.703 46.782 141.457 261.703 46.782 141.458 HE3 9U9 38 9U9 H141 H16 H 0 0 N N N 266.859 46.673 140.469 266.859 46.673 140.469 H141 9U9 39 9U9 H142 H17 H 0 0 N N N 266.577 48.283 141.213 266.577 48.283 141.213 H142 9U9 40 9U9 H16 H18 H 0 1 N N N 263.622 49.327 139.818 263.622 49.327 139.818 H16 9U9 41 9U9 H181 H19 H 0 0 N N N 265.723 52.205 141.453 265.723 52.205 141.452 H181 9U9 42 9U9 H182 H20 H 0 0 N N N 264.059 51.786 140.923 264.059 51.786 140.923 H182 9U9 43 9U9 H231 H21 H 0 0 N N N 267.195 51.308 136.862 267.195 51.308 136.862 H231 9U9 44 9U9 H232 H22 H 0 0 N N N 265.550 50.639 136.592 265.550 50.639 136.592 H232 9U9 45 9U9 H H23 H 0 1 N N N 260.845 50.556 147.224 260.845 50.556 147.224 H 9U9 46 9U9 H2 H24 H 0 1 N Y N 260.196 49.167 147.786 260.196 49.167 147.786 H2 9U9 47 9U9 HZ H26 H 0 1 N N N 263.650 48.633 142.532 263.650 48.633 142.532 HZ 9U9 48 9U9 HXT H27 H 0 1 N Y N 257.906 51.720 146.386 257.906 51.720 146.386 HXT 9U9 49 # # 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 9U9 C23 C21 SING N N 1 9U9 C23 C20 SING N N 2 9U9 C21 C22 SING N N 3 9U9 C20 C19 TRIP N N 4 9U9 C22 C15 SING N N 5 9U9 C22 C16 SING N N 6 9U9 C19 C18 SING N N 7 9U9 C15 C16 SING N N 8 9U9 C15 C14 SING N N 9 9U9 C16 C17 SING N N 10 9U9 C18 C17 SING N N 11 9U9 C14 O13 SING N N 12 9U9 O13 C11 SING N N 13 9U9 CE NZ SING N N 14 9U9 CE CD SING N N 15 9U9 C11 NZ SING N N 16 9U9 C11 O12 DOUB N N 17 9U9 CD CG SING N N 18 9U9 CG CB SING N N 19 9U9 O C DOUB N N 20 9U9 CB CA SING N N 21 9U9 CA C SING N N 22 9U9 CA N SING N N 23 9U9 C OXT SING N N 24 9U9 C15 H15 SING N N 25 9U9 C17 H171 SING N N 26 9U9 C17 H172 SING N N 27 9U9 C21 H211 SING N N 28 9U9 C21 H212 SING N N 29 9U9 C22 H22 SING N N 30 9U9 CA HA SING N N 31 9U9 CB HB2 SING N N 32 9U9 CB HB3 SING N N 33 9U9 CG HG2 SING N N 34 9U9 CG HG3 SING N N 35 9U9 CD HD2 SING N N 36 9U9 CD HD3 SING N N 37 9U9 CE HE2 SING N N 38 9U9 CE HE3 SING N N 39 9U9 C14 H141 SING N N 40 9U9 C14 H142 SING N N 41 9U9 C16 H16 SING N N 42 9U9 C18 H181 SING N N 43 9U9 C18 H182 SING N N 44 9U9 C23 H231 SING N N 45 9U9 C23 H232 SING N N 46 9U9 N H SING N N 47 9U9 N H2 SING N N 48 9U9 NZ HZ SING N N 49 9U9 OXT HXT SING N N 50 # # 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 9U9 SMILES ACDLabs 12.01 "C1(C2CCC#CCCC12)COC(NCCCCC(C(O)=O)N)=O" 9U9 InChI InChI 1.03 "InChI=1S/C17H26N2O4/c18-15(16(20)21)9-5-6-10-19-17(22)23-11-14-12-7-3-1-2-4-8-13(12)14/h12-15H,3-11,18H2,(H,19,22)(H,20,21)/t12-,13+,14-,15-/m0/s1" 9U9 InChIKey InChI 1.03 QLDVOCPEKYLEOT-XGUBFFRZSA-N 9U9 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)C(O)=O" 9U9 SMILES CACTVS 3.385 "N[CH](CCCCNC(=O)OCC1[CH]2CCC#CCC[CH]12)C(O)=O" 9U9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C[C@@H]2[C@@H](C2COC(=O)NCCCC[C@@H](C(=O)O)N)CCC#C1" 9U9 SMILES "OpenEye OEToolkits" 2.0.6 "C1CC2C(C2COC(=O)NCCCCC(C(=O)O)N)CCC#C1" # # 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 9U9 "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-({[(1R,8S,9s)-bicyclo[6.1.0]non-4-yn-9-yl]methoxy}carbonyl)-L-lysine" 9U9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-6-[[(1~{S},8~{R})-9-bicyclo[6.1.0]non-4-ynyl]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 9U9 "Create component" 2018-08-01 PDBJ 9U9 "Initial release" 2019-04-17 RCSB ##