data_BW5 # _chem_comp.id BW5 _chem_comp.name "(2~{S})-3-(1-adamantyl)-2-azanyl-propanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H21 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-19 _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 223.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BW5 _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 5OK3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 BW5 C1 C1 C 0 1 N N N N N N 15.567 -30.496 21.323 0.350 -0.250 0.368 C1 BW5 1 BW5 C2 C2 C 0 1 N N N N N N 16.898 -30.938 20.709 1.239 -0.995 1.366 C2 BW5 2 BW5 C3 C3 C 0 1 N N N N N N 17.612 -29.733 20.075 2.708 -0.794 0.988 C3 BW5 3 BW5 C4 C4 C 0 1 N N N N N N 17.886 -28.680 21.150 3.043 0.698 1.022 C4 BW5 4 BW5 C5 C5 C 0 1 N N N N N N 16.565 -28.227 21.773 2.154 1.444 0.025 C5 BW5 5 BW5 C6 C6 C 0 1 N N N N N N 15.846 -29.439 22.397 0.685 1.243 0.402 C6 BW5 6 BW5 O O O 0 1 N N N Y N Y 13.292 -32.393 24.493 -4.171 0.638 0.484 O BW5 7 BW5 N N N 0 1 N N N Y Y N 16.038 -33.597 22.620 -1.844 1.626 -0.331 N BW5 8 BW5 CA CA C 0 1 N N S Y N N 15.129 -32.512 22.969 -2.012 0.167 -0.333 CA BW5 9 BW5 C C C 0 1 N N N Y N Y 13.836 -33.030 23.587 -3.452 -0.174 -0.048 C BW5 10 BW5 CB CB C 0 1 N N N N N N 14.800 -31.687 21.773 -1.119 -0.451 0.746 CB BW5 11 BW5 C9 C9 C 0 1 N N N N N N 14.694 -29.867 20.225 0.594 -0.796 -1.040 C9 BW5 12 BW5 C8 C8 C 0 1 N N N N N N 15.409 -28.669 19.607 2.063 -0.595 -1.417 C8 BW5 13 BW5 C7 C7 C 0 1 N N N N N N 15.677 -27.621 20.689 2.398 0.898 -1.383 C7 BW5 14 BW5 C10 C10 C 0 1 N N N N N N 16.722 -29.134 18.990 2.952 -1.340 -0.420 C10 BW5 15 BW5 H3 H3 H 0 1 N N N N N N 16.708 -31.697 19.936 1.065 -0.606 2.369 H3 BW5 16 BW5 H4 H4 H 0 1 N N N N N N 17.537 -31.367 21.495 1.000 -2.058 1.342 H4 BW5 17 BW5 H9 H9 H 0 1 N N N N N N 18.530 -29.112 21.930 2.869 1.087 2.026 H9 BW5 18 BW5 H8 H8 H 0 1 N N N N N N 18.392 -27.815 20.695 4.090 0.842 0.753 H8 BW5 19 BW5 H1 H1 H 0 1 N N N N N N 16.762 -27.476 22.552 2.393 2.507 0.049 H1 BW5 20 BW5 H11 H11 H 0 1 N N N N N N 14.894 -29.109 22.839 0.052 1.774 -0.308 H11 BW5 21 BW5 H10 H10 H 0 1 N N N N N N 16.482 -29.876 23.181 0.511 1.632 1.406 H10 BW5 22 BW5 H H H 0 1 N N N Y Y N 16.244 -34.136 23.437 -2.374 2.052 -1.076 H BW5 23 BW5 H6 H6 H 0 1 N N N N N N 18.563 -30.063 19.632 3.342 -1.325 1.699 H6 BW5 24 BW5 HA HA H 0 1 N N N Y N N 15.621 -31.865 23.710 -1.731 -0.230 -1.308 HA BW5 25 BW5 OXT OXT O 0 1 N Y N Y N Y 13.397 -33.951 23.233 -3.936 -1.380 -0.385 OXT BW5 26 BW5 HB2 HB2 H 0 1 N N N N N N 13.773 -31.330 21.936 -1.331 -1.517 0.826 HB2 BW5 27 BW5 HB3 HB3 H 0 1 N N N N N N 14.815 -32.384 20.922 -1.318 0.032 1.702 HB3 BW5 28 BW5 H14 H14 H 0 1 N N N N N N 13.741 -29.535 20.663 0.355 -1.859 -1.064 H14 BW5 29 BW5 H15 H15 H 0 1 N N N N N N 14.497 -30.616 19.444 -0.040 -0.265 -1.750 H15 BW5 30 BW5 H18 H2 H 0 1 N N N N N N 14.773 -28.229 18.824 2.237 -0.983 -2.420 H2 BW5 31 BW5 H12 H12 H 0 1 N N N N N N 16.184 -26.753 20.242 1.765 1.429 -2.094 H12 BW5 32 BW5 H13 H13 H 0 1 N N N N N N 14.723 -27.300 21.133 3.445 1.041 -1.652 H13 BW5 33 BW5 H16 H16 H 0 1 N N N N N N 16.517 -29.895 18.223 3.999 -1.197 -0.689 H16 BW5 34 BW5 H17 H17 H 0 1 N N N N N N 17.234 -28.277 18.528 2.713 -2.403 -0.444 H17 BW5 35 BW5 H2 HN2 H 0 1 N Y N Y Y N 15.609 -34.184 21.933 -2.099 2.018 0.564 HN2 BW5 36 BW5 HXT HXT H 0 1 N Y N Y N Y 12.601 -34.130 23.719 -4.866 -1.552 -0.183 HXT BW5 37 # 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 BW5 C10 C8 SING N N 1 BW5 C10 C3 SING N N 2 BW5 C8 C9 SING N N 3 BW5 C8 C7 SING N N 4 BW5 C3 C2 SING N N 5 BW5 C3 C4 SING N N 6 BW5 C9 C1 SING N N 7 BW5 C7 C5 SING N N 8 BW5 C2 C1 SING N N 9 BW5 C4 C5 SING N N 10 BW5 C1 CB SING N N 11 BW5 C1 C6 SING N N 12 BW5 CB CA SING N N 13 BW5 C5 C6 SING N N 14 BW5 N CA SING N N 15 BW5 CA C SING N N 16 BW5 C O DOUB N N 17 BW5 C2 H3 SING N N 18 BW5 C2 H4 SING N N 19 BW5 C3 H6 SING N N 20 BW5 C4 H9 SING N N 21 BW5 C4 H8 SING N N 22 BW5 C5 H1 SING N N 23 BW5 C6 H11 SING N N 24 BW5 C6 H10 SING N N 25 BW5 N H SING N N 26 BW5 CA HA SING N N 27 BW5 C OXT SING N N 28 BW5 CB HB2 SING N N 29 BW5 CB HB3 SING N N 30 BW5 C9 H14 SING N N 31 BW5 C9 H15 SING N N 32 BW5 C8 H18 SING N N 33 BW5 C7 H12 SING N N 34 BW5 C7 H13 SING N N 35 BW5 C10 H16 SING N N 36 BW5 C10 H17 SING N N 37 BW5 N H2 SING N N 38 BW5 OXT HXT SING N N 39 # 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 BW5 InChI InChI 1.03 "InChI=1S/C13H21NO2/c14-11(12(15)16)7-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11H,1-7,14H2,(H,15,16)/t8-,9+,10-,11-,13-/m0/s1" BW5 InChIKey InChI 1.03 ZAQXSMCYFQJRCQ-FBUUZDRASA-N BW5 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC12CC3CC(CC(C3)C1)C2)C(O)=O" BW5 SMILES CACTVS 3.385 "N[CH](CC12CC3CC(CC(C3)C1)C2)C(O)=O" BW5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C2CC3CC1CC(C2)(C3)C[C@@H](C(=O)O)N" BW5 SMILES "OpenEye OEToolkits" 2.0.6 "C1C2CC3CC1CC(C2)(C3)CC(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id BW5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-3-(1-adamantyl)-2-azanyl-propanoic 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 BW5 "Create component" 2017-10-19 EBI BW5 "Other modification" 2017-10-19 EBI BW5 "Initial release" 2018-08-08 RCSB BW5 "Modify backbone" 2023-11-03 PDBE #