data_B8R # _chem_comp.id B8R _chem_comp.name "(2S,10R)-2,10-diamino-11-(dimethylamino)-11-oxoundecanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H27 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-22 _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 ALA _chem_comp.formula_weight 273.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B8R _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 6J67 _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 B8R C C C 0 1 N N N Y N Y -1.510 -7.389 -22.612 6.887 -0.517 -0.170 C6 B8R 1 B8R O O O 0 1 N N N Y N Y -0.678 -7.959 -21.906 7.576 0.101 -0.946 O1 B8R 2 B8R N4 N4 N 0 1 N N N N N N 2.895 -2.801 -26.745 -4.262 2.181 0.345 N4 B8R 3 B8R C16 C16 C 0 1 N N R N N N 3.755 -2.084 -25.776 -4.285 0.715 0.425 C16 B8R 4 B8R C17 C17 C 0 1 N N N N N N 4.381 -0.956 -26.393 -5.541 0.195 -0.225 C17 B8R 5 B8R O5 O5 O 0 1 N N N N N N 5.604 -0.882 -26.296 -6.150 0.891 -1.010 O5 B8R 6 B8R N5 N5 N 0 1 N N N N N N 3.694 -0.044 -27.155 -5.988 -1.043 0.066 N5 B8R 7 B8R C18 C18 C 0 1 N N N N N N 4.495 1.019 -27.777 -7.209 -1.548 -0.566 C18 B8R 8 B8R C19 C19 C 0 1 N N N N N N 2.233 -0.043 -27.364 -5.252 -1.883 1.014 C19 B8R 9 B8R C20 C20 C 0 1 N N N N N N 3.161 -1.873 -24.333 -3.063 0.145 -0.298 C20 B8R 10 B8R C21 C21 C 0 1 N N N N N N 1.741 -1.325 -24.286 -1.791 0.572 0.436 C21 B8R 11 B8R C22 C22 C 0 1 N N N N N N 1.213 -1.349 -22.847 -0.569 0.002 -0.287 C22 B8R 12 B8R C23 C23 C 0 1 N N N N N N 1.039 -2.787 -22.360 0.704 0.429 0.447 C23 B8R 13 B8R CG CG C 0 1 N N N N N N 0.053 -3.513 -23.265 1.926 -0.141 -0.276 C24 B8R 14 B8R CD CD C 0 1 N N N N N N -0.030 -4.991 -22.895 3.198 0.286 0.458 C25 B8R 15 B8R CB CB C 0 1 N N N N N N -0.991 -5.227 -21.734 4.420 -0.284 -0.265 C26 B8R 16 B8R CA CA C 0 1 N N S Y N N -2.079 -6.184 -22.207 5.693 0.143 0.470 C27 B8R 17 B8R N N N 0 1 N N N Y Y N -2.992 -6.510 -21.106 5.839 1.602 0.389 N6 B8R 18 B8R OXT OXT O 0 1 N Y N Y N Y -1.789 -7.808 -23.513 7.182 -1.795 0.119 O2 B8R 19 B8R H27 H27 H 0 1 N N N N N N 2.467 -3.585 -26.295 -4.282 2.491 -0.616 H2 B8R 20 B8R H3 H3 H 0 1 N N N N N N 2.186 -2.182 -27.082 -5.024 2.584 0.870 H3 B8R 21 B8R H5 H5 H 0 1 N N N N N N 4.583 -2.785 -25.598 -4.263 0.408 1.471 H5 B8R 22 B8R H6 H6 H 0 1 N N N N N N 5.556 0.874 -27.525 -6.954 -2.056 -1.496 H6 B8R 23 B8R H7 H7 H 0 1 N N N N N N 4.369 0.982 -28.869 -7.704 -2.249 0.107 H7 B8R 24 B8R H8 H8 H 0 1 N N N N N N 4.160 1.997 -27.402 -7.879 -0.715 -0.780 H8 B8R 25 B8R H9 H9 H 0 1 N N N N N N 1.786 -0.898 -26.836 -5.208 -1.385 1.982 H9 B8R 26 B8R H10 H10 H 0 1 N N N N N N 1.807 0.893 -26.973 -5.761 -2.841 1.121 H10 B8R 27 B8R H11 H11 H 0 1 N N N N N N 2.017 -0.123 -28.440 -4.240 -2.049 0.644 H11 B8R 28 B8R H12 H12 H 0 1 N N N N N N 3.167 -2.845 -23.818 -3.125 -0.943 -0.316 H12 B8R 29 B8R H13 H13 H 0 1 N N N N N N 3.814 -1.169 -23.796 -3.037 0.524 -1.320 H13 B8R 30 B8R H14 H14 H 0 1 N N N N N N 1.738 -0.289 -24.657 -1.728 1.660 0.454 H14 B8R 31 B8R H15 H15 H 0 1 N N N N N N 1.091 -1.944 -24.922 -1.817 0.193 1.458 H15 B8R 32 B8R H16 H16 H 0 1 N N N N N N 1.927 -0.830 -22.191 -0.631 -1.086 -0.305 H16 B8R 33 B8R H17 H17 H 0 1 N N N N N N 0.241 -0.835 -22.810 -0.543 0.381 -1.309 H17 B8R 34 B8R H18 H18 H 0 1 N N N N N N 0.655 -2.781 -21.329 0.766 1.517 0.465 H18 B8R 35 B8R H19 H19 H 0 1 N N N N N N 2.010 -3.303 -22.387 0.678 0.050 1.469 H19 B8R 36 B8R H20 H20 H 0 1 N N N N N N 0.385 -3.420 -24.309 1.863 -1.229 -0.294 H20 B8R 37 B8R H21 H21 H 0 1 N N N N N N -0.942 -3.057 -23.155 1.952 0.238 -1.298 H21 B8R 38 B8R H22 H22 H 0 1 N N N N N N -0.381 -5.559 -23.770 3.260 1.374 0.476 H22 B8R 39 B8R H23 H23 H 0 1 N N N N N N 0.971 -5.343 -22.607 3.172 -0.093 1.480 H23 B8R 40 B8R H24 H24 H 0 1 N N N N N N -0.449 -5.669 -20.885 4.358 -1.372 -0.282 H24 B8R 41 B8R H25 H25 H 0 1 N N N N N N -1.443 -4.273 -21.424 4.446 0.095 -1.287 H25 B8R 42 B8R HA H26 H 0 1 N N N Y N N -2.638 -5.715 -23.030 5.627 -0.159 1.515 H26 B8R 43 B8R H H2 H 0 1 N N N Y Y N -3.430 -5.673 -20.776 5.902 1.907 -0.571 H27 B8R 44 B8R H2 H H 0 1 N Y N Y Y N -3.692 -7.146 -21.431 5.082 2.068 0.868 H28 B8R 45 B8R HXT HXT H 0 1 N Y N Y N Y -1.316 -8.621 -23.644 7.958 -2.175 -0.316 H1 B8R 46 # 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 B8R C18 N5 SING N N 1 B8R C19 N5 SING N N 2 B8R N5 C17 SING N N 3 B8R N4 C16 SING N N 4 B8R C17 O5 DOUB N N 5 B8R C17 C16 SING N N 6 B8R C16 C20 SING N N 7 B8R C20 C21 SING N N 8 B8R C21 C22 SING N N 9 B8R CG CD SING N N 10 B8R CG C23 SING N N 11 B8R CD CB SING N N 12 B8R C22 C23 SING N N 13 B8R C CA SING N N 14 B8R C O DOUB N N 15 B8R CA CB SING N N 16 B8R CA N SING N N 17 B8R C OXT SING N N 18 B8R N4 H27 SING N N 19 B8R N4 H3 SING N N 20 B8R C16 H5 SING N N 21 B8R C18 H6 SING N N 22 B8R C18 H7 SING N N 23 B8R C18 H8 SING N N 24 B8R C19 H9 SING N N 25 B8R C19 H10 SING N N 26 B8R C19 H11 SING N N 27 B8R C20 H12 SING N N 28 B8R C20 H13 SING N N 29 B8R C21 H14 SING N N 30 B8R C21 H15 SING N N 31 B8R C22 H16 SING N N 32 B8R C22 H17 SING N N 33 B8R C23 H18 SING N N 34 B8R C23 H19 SING N N 35 B8R CG H20 SING N N 36 B8R CG H21 SING N N 37 B8R CD H22 SING N N 38 B8R CD H23 SING N N 39 B8R CB H24 SING N N 40 B8R CB H25 SING N N 41 B8R CA HA SING N N 42 B8R N H SING N N 43 B8R N H2 SING N N 44 B8R OXT HXT SING N N 45 # 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 B8R SMILES ACDLabs 12.01 "C(C(CCCCCCCC(N)C(=O)N(C)C)N)(=O)O" B8R InChI InChI 1.03 "InChI=1S/C13H27N3O3/c1-16(2)12(17)10(14)8-6-4-3-5-7-9-11(15)13(18)19/h10-11H,3-9,14-15H2,1-2H3,(H,18,19)/t10-,11+/m1/s1" B8R InChIKey InChI 1.03 DSPAEOWBCAUTMS-MNOVXSKESA-N B8R SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)[C@H](N)CCCCCCC[C@H](N)C(O)=O" B8R SMILES CACTVS 3.385 "CN(C)C(=O)[CH](N)CCCCCCC[CH](N)C(O)=O" B8R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)C(=O)[C@@H](CCCCCCC[C@@H](C(=O)O)N)N" B8R SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)C(=O)C(CCCCCCCC(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 B8R "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,10R)-2,10-diamino-11-(dimethylamino)-11-oxoundecanoic acid" B8R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},10~{R})-2,10-bis(azanyl)-11-(dimethylamino)-11-oxidanylidene-undecanoic 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 B8R "Create component" 2019-01-22 RCSB B8R "Modify linking type" 2019-01-30 PDBJ B8R "Initial release" 2019-02-13 RCSB B8R "Modify backbone" 2023-11-03 PDBE #