data_NLB # _chem_comp.id NLB _chem_comp.name "6-(benzyloxy)-L-norleucine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H19 N O3" _chem_comp.mon_nstd_parent_comp_id LEU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-09 _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 237.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NLB _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 4WVP _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 NLB N N N 0 1 N N N Y Y N -42.184 106.690 -3.748 -4.658 1.668 -0.061 N NLB 1 NLB CA CA C 0 1 N N S Y N N -43.021 105.490 -3.778 -4.497 0.240 -0.368 CA NLB 2 NLB CB CB C 0 1 N N N N N N -43.760 105.342 -5.105 -3.152 -0.250 0.172 CB NLB 3 NLB CG CG C 0 1 N N N N N N -44.841 106.430 -5.305 -2.016 0.456 -0.572 CG NLB 4 NLB CD CD C 0 1 N N N N N N -45.536 106.321 -6.645 -0.671 -0.034 -0.032 CD NLB 5 NLB CE CE C 0 1 N N N N N N -46.380 107.564 -6.879 0.464 0.671 -0.776 CE NLB 6 NLB C C C 0 1 N N N Y N Y -42.135 104.300 -3.631 -5.613 -0.542 0.276 C NLB 7 NLB O O O 0 1 N N N Y N Y -41.108 104.163 -4.302 -6.232 -0.064 1.197 O NLB 8 NLB O1 O1 O 0 1 N N N N N N -47.353 107.365 -7.875 1.721 0.214 -0.271 O1 NLB 9 NLB C2 C2 C 0 1 N N N N N N -48.312 108.414 -7.989 2.854 0.814 -0.902 C2 NLB 10 NLB C3 C3 C 0 1 Y N N N N N -49.433 108.227 -7.016 4.118 0.262 -0.295 C3 NLB 11 NLB C4 C4 C 0 1 Y N N N N N -49.537 107.074 -6.271 4.685 0.881 0.803 C4 NLB 12 NLB C5 C5 C 0 1 Y N N N N N -50.568 106.892 -5.368 5.845 0.374 1.359 C5 NLB 13 NLB C6 C6 C 0 1 Y N N N N N -51.531 107.849 -5.214 6.436 -0.752 0.818 C6 NLB 14 NLB C7 C7 C 0 1 Y N N N N N -51.440 109.015 -5.957 5.869 -1.372 -0.280 C7 NLB 15 NLB C8 C8 C 0 1 Y N N N N N -50.411 109.204 -6.872 4.707 -0.868 -0.833 C8 NLB 16 NLB H H1 H 0 1 N N N Y Y N -41.718 106.750 -2.865 -4.632 1.828 0.935 H1 NLB 17 NLB H2 H2 H 0 1 N Y N Y Y N -41.505 106.641 -4.480 -3.960 2.221 -0.534 H2 NLB 18 NLB HA H4 H 0 1 N N N Y N N -43.751 105.515 -2.955 -4.529 0.096 -1.448 H4 NLB 19 NLB H5 H5 H 0 1 N N N N N N -44.244 104.355 -5.131 -3.085 -0.024 1.236 H5 NLB 20 NLB H6 H6 H 0 1 N N N N N N -43.030 105.414 -5.925 -3.071 -1.326 0.023 H6 NLB 21 NLB H7 H7 H 0 1 N N N N N N -44.363 107.418 -5.235 -2.084 0.230 -1.637 H7 NLB 22 NLB H8 H8 H 0 1 N N N N N N -45.593 106.330 -4.509 -2.098 1.532 -0.423 H8 NLB 23 NLB H9 H9 H 0 1 N N N N N N -46.183 105.431 -6.651 -0.604 0.191 1.033 H9 NLB 24 NLB H10 H10 H 0 1 N N N N N N -44.784 106.233 -7.443 -0.590 -1.111 -0.181 H10 NLB 25 NLB H11 H11 H 0 1 N N N N N N -45.720 108.388 -7.188 0.396 0.446 -1.840 H11 NLB 26 NLB H12 H12 H 0 1 N N N N N N -46.885 107.832 -5.939 0.383 1.748 -0.627 H12 NLB 27 NLB OXT OXT O 0 1 N Y N Y N Y -42.400 103.535 -2.916 -5.918 -1.770 -0.172 O2 NLB 28 NLB H14 H14 H 0 1 N N N N N N -47.818 109.376 -7.787 2.836 0.592 -1.969 H14 NLB 29 NLB H15 H15 H 0 1 N N N N N N -48.720 108.418 -9.011 2.822 1.894 -0.756 H15 NLB 30 NLB H16 H16 H 0 1 N N N N N N -48.798 106.296 -6.394 4.223 1.760 1.225 H16 NLB 31 NLB H17 H17 H 0 1 N N N N N N -50.613 105.987 -4.780 6.288 0.858 2.217 H17 NLB 32 NLB H18 H18 H 0 1 N N N N N N -52.349 107.699 -4.525 7.342 -1.148 1.253 H18 NLB 33 NLB H19 H19 H 0 1 N N N N N N -52.181 109.790 -5.823 6.331 -2.251 -0.703 H19 NLB 34 NLB H20 H20 H 0 1 N N N N N N -50.372 110.104 -7.467 4.261 -1.354 -1.688 H20 NLB 35 NLB HXT HXT H 0 1 N Y N Y N Y -41.748 102.845 -2.934 -6.640 -2.233 0.273 H3 NLB 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 NLB C2 O1 SING N N 1 NLB C2 C3 SING N N 2 NLB O1 CE SING N N 3 NLB C3 C8 DOUB Y N 4 NLB C3 C4 SING Y N 5 NLB CE CD SING N N 6 NLB C8 C7 SING Y N 7 NLB CD CG SING N N 8 NLB C4 C5 DOUB Y N 9 NLB C7 C6 DOUB Y N 10 NLB C5 C6 SING Y N 11 NLB CG CB SING N N 12 NLB CB CA SING N N 13 NLB O C DOUB N N 14 NLB CA N SING N N 15 NLB CA C SING N N 16 NLB N H SING N N 17 NLB N H2 SING N N 18 NLB CA HA SING N N 19 NLB CB H5 SING N N 20 NLB CB H6 SING N N 21 NLB CG H7 SING N N 22 NLB CG H8 SING N N 23 NLB CD H9 SING N N 24 NLB CD H10 SING N N 25 NLB CE H11 SING N N 26 NLB CE H12 SING N N 27 NLB C OXT SING N N 28 NLB C2 H14 SING N N 29 NLB C2 H15 SING N N 30 NLB C4 H16 SING N N 31 NLB C5 H17 SING N N 32 NLB C6 H18 SING N N 33 NLB C7 H19 SING N N 34 NLB C8 H20 SING N N 35 NLB 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 NLB SMILES ACDLabs 12.01 "O=C(O)C(N)CCCCOCc1ccccc1" NLB InChI InChI 1.03 "InChI=1S/C13H19NO3/c14-12(13(15)16)8-4-5-9-17-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,14H2,(H,15,16)/t12-/m0/s1" NLB InChIKey InChI 1.03 RPGCAWCHHYWJIF-LBPRGKRZSA-N NLB SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCOCc1ccccc1)C(O)=O" NLB SMILES CACTVS 3.385 "N[CH](CCCCOCc1ccccc1)C(O)=O" NLB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)COCCCC[C@@H](C(=O)O)N" NLB SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)COCCCCC(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 NLB "SYSTEMATIC NAME" ACDLabs 12.01 "6-(benzyloxy)-L-norleucine" NLB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-6-phenylmethoxy-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 NLB "Create component" 2014-11-09 RCSB NLB "Initial release" 2015-02-11 RCSB NLB "Modify backbone" 2023-11-03 PDBE #