data_4QK # _chem_comp.id 4QK _chem_comp.name "6-[4-(2-aminoethyl)-1H-1,2,3-triazol-1-yl]-L-norleucine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H19 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-19 _chem_comp.pdbx_modified_date 2023-11-03 _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 241.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4QK _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2NA5 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 4QK N N N 0 1 N N N Y Y N 32.730 39.373 36.852 -4.660 1.667 -0.100 N 4QK 1 4QK CA CA C 0 1 N N S Y N N 31.502 38.556 36.700 -4.436 0.261 -0.461 CA 4QK 2 4QK CB CB C 0 1 N N N N N N 30.529 38.849 37.850 -3.087 -0.200 0.096 CB 4QK 3 4QK CG CG C 0 1 N N N N N N 29.486 37.741 38.007 -1.961 0.578 -0.587 CG 4QK 4 4QK CD CD C 0 1 N N N N N N 28.571 38.064 39.186 -0.612 0.118 -0.030 CD 4QK 5 4QK CE CE C 0 1 N N N N N N 27.404 37.084 39.299 0.515 0.896 -0.713 CE 4QK 6 4QK C C C 0 1 N N N Y N Y 30.841 38.849 35.331 -5.536 -0.589 0.120 C 4QK 7 4QK O O O 0 1 N N N Y N Y 30.368 39.965 35.117 -6.198 -0.173 1.041 O 4QK 8 4QK CZ CZ C 0 1 N N N N N N 25.765 33.611 43.410 6.264 0.072 0.262 CZ 4QK 9 4QK CY CY C 0 1 N N N N N N 27.266 33.819 43.149 5.196 -0.846 -0.336 CY 4QK 10 4QK CT1 CT1 C 0 1 Y N N N N N 27.593 34.462 41.797 3.828 -0.298 -0.021 CT1 4QK 11 4QK CT2 CT2 C 0 1 Y N N N N N 27.070 35.577 41.303 2.848 -0.008 -0.908 CT2 4QK 12 4QK NT1 NT1 N 0 1 Y N N N N N 27.691 35.858 40.163 1.806 0.455 -0.179 NT1 4QK 13 4QK NT2 NT2 N 0 1 Y N N N N N 28.601 34.909 39.943 2.144 0.441 1.062 NT2 4QK 14 4QK NT3 NT3 N 0 1 Y N N N N N 28.540 34.049 40.955 3.342 -0.008 1.191 NT3 4QK 15 4QK NZ2 NZ2 N 0 1 N N N N N N 25.093 32.766 42.404 7.597 -0.462 -0.046 NZ2 4QK 16 4QK H H H 0 1 N N N Y Y N 33.152 39.179 37.738 -4.666 1.786 0.902 H 4QK 17 4QK H2 H1 H 0 1 N Y N Y Y N 33.373 39.148 36.120 -3.972 2.266 -0.531 H1 4QK 18 4QK HA HC34 H 0 0 N N N Y N N 31.771 37.490 36.733 -4.434 0.161 -1.547 HC34 4QK 19 4QK HC36 HC36 H 0 0 N N N N N N 31.100 38.936 38.786 -3.056 -0.017 1.170 HC36 4QK 20 4QK HC35 HC35 H 0 0 N N N N N N 30.012 39.798 37.646 -2.960 -1.265 -0.095 HC35 4QK 21 4QK HC38 HC38 H 0 0 N N N N N N 28.887 37.669 37.087 -1.992 0.395 -1.661 HC38 4QK 22 4QK HC37 HC37 H 0 0 N N N N N N 29.994 36.783 38.190 -2.088 1.644 -0.396 HC37 4QK 23 4QK HC40 HC40 H 0 0 N N N N N N 29.161 38.021 40.114 -0.581 0.301 1.044 HC40 4QK 24 4QK HC39 HC39 H 0 0 N N N N N N 28.169 39.079 39.054 -0.485 -0.948 -0.221 HC39 4QK 25 4QK HC42 HC42 H 0 0 N N N N N N 26.547 37.619 39.734 0.483 0.713 -1.787 HC42 4QK 26 4QK HC41 HC41 H 0 0 N N N N N N 27.145 36.739 38.287 0.387 1.961 -0.522 HC41 4QK 27 4QK HC44 HC44 H 0 0 N N N N N N 25.275 34.596 43.417 6.165 1.070 -0.165 HC44 4QK 28 4QK HC43 HC43 H 0 0 N N N N N N 25.648 33.136 44.395 6.134 0.125 1.342 HC43 4QK 29 4QK HC46 HC46 H 0 0 N N N N N N 27.761 32.838 43.191 5.326 -0.899 -1.417 HC46 4QK 30 4QK HC45 HC45 H 0 0 N N N N N N 27.666 34.466 43.943 5.295 -1.844 0.091 HC45 4QK 31 4QK HC47 HC47 H 0 0 N N N N N N 26.276 36.156 41.751 2.890 -0.122 -1.981 HC47 4QK 32 4QK HZ2 HZ2 H 0 1 N N N N N N 24.125 32.675 42.637 7.719 -0.581 -1.040 HZ2 4QK 33 4QK H4 H4 H 0 1 N Y N N N N 25.180 33.189 41.502 8.321 0.127 0.339 H4 4QK 34 4QK OXT OXT O 0 1 N Y N Y N Y ? ? ? -5.781 -1.808 -0.386 OXT 4QK 35 4QK HXT HXT H 0 1 N Y N Y N Y ? ? ? -6.497 -2.316 0.019 HXT 4QK 36 # 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 4QK O C DOUB N N 1 4QK C CA SING N N 2 4QK CA N SING N N 3 4QK CA CB SING N N 4 4QK CB CG SING N N 5 4QK CG CD SING N N 6 4QK CD CE SING N N 7 4QK CE NT1 SING N N 8 4QK NT2 NT1 SING Y N 9 4QK NT2 NT3 DOUB Y N 10 4QK NT1 CT2 SING Y N 11 4QK NT3 CT1 SING Y N 12 4QK CT2 CT1 DOUB Y N 13 4QK CT1 CY SING N N 14 4QK NZ2 CZ SING N N 15 4QK CY CZ SING N N 16 4QK N H SING N N 17 4QK N H2 SING N N 18 4QK CA HA SING N N 19 4QK CB HC36 SING N N 20 4QK CB HC35 SING N N 21 4QK CG HC38 SING N N 22 4QK CG HC37 SING N N 23 4QK CD HC40 SING N N 24 4QK CD HC39 SING N N 25 4QK CE HC42 SING N N 26 4QK CE HC41 SING N N 27 4QK CZ HC44 SING N N 28 4QK CZ HC43 SING N N 29 4QK CY HC46 SING N N 30 4QK CY HC45 SING N N 31 4QK CT2 HC47 SING N N 32 4QK NZ2 HZ2 SING N N 33 4QK NZ2 H4 SING N N 34 4QK C OXT SING N N 35 4QK OXT HXT SING N N 36 # 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 4QK SMILES ACDLabs 12.01 "NC(CCCCn1cc(CCN)nn1)C(O)=O" 4QK InChI InChI 1.03 "InChI=1S/C10H19N5O2/c11-5-4-8-7-15(14-13-8)6-2-1-3-9(12)10(16)17/h7,9H,1-6,11-12H2,(H,16,17)/t9-/m0/s1" 4QK InChIKey InChI 1.03 KBEXJPQJYWPLIB-VIFPVBQESA-N 4QK SMILES_CANONICAL CACTVS 3.385 "NCCc1cn(CCCC[C@H](N)C(O)=O)nn1" 4QK SMILES CACTVS 3.385 "NCCc1cn(CCCC[CH](N)C(O)=O)nn1" 4QK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(nnn1CCCC[C@@H](C(=O)O)N)CCN" 4QK SMILES "OpenEye OEToolkits" 1.7.6 "c1c(nnn1CCCCC(C(=O)O)N)CCN" # 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 4QK "SYSTEMATIC NAME" ACDLabs 12.01 "6-[4-(2-aminoethyl)-1H-1,2,3-triazol-1-yl]-L-norleucine" 4QK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-6-[4-(2-azanylethyl)-1,2,3-triazol-1-yl]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 4QK "Create component" 2016-07-19 RCSB 4QK "Initial release" 2016-09-21 RCSB 4QK "Modify backbone" 2023-11-03 PDBE #