data_8JB # _chem_comp.id 8JB _chem_comp.name "(2~{R})-2-azanyl-3-[[(5~{S})-5-[(1~{S})-1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl]-4,5-dihydro-1,2-oxazol-3-yl]sulfanyl]propanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H13 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-08 _chem_comp.pdbx_modified_date 2017-03-31 _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 263.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8JB _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 5N29 _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.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 8JB O3 O1 O 0 1 N N N 50.953 64.773 15.849 -1.757 0.921 0.046 O3 8JB 1 8JB C4 C1 C 0 1 N N N 51.034 66.715 14.518 -1.495 -1.379 -0.104 C4 8JB 2 8JB C5 C2 C 0 1 N N S 51.479 66.141 15.852 -2.488 -0.234 -0.415 C5 8JB 3 8JB N2 N1 N 0 1 N N N 50.086 64.608 14.739 -0.380 0.606 -0.013 N2 8JB 4 8JB N3 N2 N 0 1 N N N 51.827 66.743 18.198 -4.488 -1.611 -0.099 N3 8JB 5 8JB C C3 C 0 1 N N N 49.618 62.991 11.369 4.840 0.821 -0.122 C 8JB 6 8JB O O2 O 0 1 N N N 49.817 62.694 10.188 5.365 1.143 0.917 O 8JB 7 8JB CA C4 C 0 1 N N R 48.143 63.612 11.390 3.955 -0.398 -0.173 CA 8JB 8 8JB N N3 N 0 1 N N N 47.154 62.524 11.269 4.256 -1.269 0.970 N 8JB 9 8JB CB C5 C 0 1 N N N 47.928 64.459 12.644 2.488 0.034 -0.114 CB 8JB 10 8JB S S1 S 0 1 N N N 48.928 65.968 12.668 1.426 -1.430 -0.175 S 8JB 11 8JB C3 C6 C 0 1 N N N 50.042 65.689 14.004 -0.158 -0.662 -0.093 C3 8JB 12 8JB C2 C7 C 0 1 N N S 50.930 66.905 17.063 -3.788 -0.408 0.372 C2 8JB 13 8JB C1 C8 C 0 1 N N N 49.515 66.403 17.400 -4.667 0.798 0.164 C1 8JB 14 8JB O2 O3 O 0 1 N N N 49.300 65.456 18.141 -4.438 1.923 0.858 O2 8JB 15 8JB O1 O4 O 0 1 N N N 48.579 67.085 16.783 -5.579 0.752 -0.628 O1 8JB 16 8JB O4 O5 O 0 1 N Y N 50.318 62.549 12.372 5.044 1.550 -1.231 O4 8JB 17 8JB H1 H1 H 0 1 N N N 51.886 66.817 13.830 -1.705 -1.821 0.870 H1 8JB 18 8JB H2 H2 H 0 1 N N N 50.552 67.695 14.653 -1.523 -2.138 -0.886 H2 8JB 19 8JB H3 H3 H 0 1 N N N 52.578 66.127 15.898 -2.687 -0.169 -1.484 H3 8JB 20 8JB H4 H4 H 0 1 N N N 51.464 67.243 18.984 -4.711 -1.539 -1.080 H4 8JB 21 8JB H5 H5 H 0 1 N N N 51.903 65.772 18.427 -3.946 -2.441 0.089 H5 8JB 22 8JB H7 H7 H 0 1 N N N 48.054 64.271 10.513 4.137 -0.940 -1.101 H7 8JB 23 8JB H8 H8 H 0 1 N N N 46.231 62.909 11.282 5.201 -1.620 0.919 H8 8JB 24 8JB H9 H9 H 0 1 N N N 47.299 62.036 10.409 4.095 -0.789 1.843 H9 8JB 25 8JB H11 H11 H 0 1 N N N 46.866 64.743 12.696 2.306 0.576 0.814 H11 8JB 26 8JB H12 H12 H 0 1 N N N 48.189 63.853 13.524 2.265 0.681 -0.962 H12 8JB 27 8JB H13 H13 H 0 1 N N N 50.864 67.971 16.799 -3.560 -0.513 1.433 H13 8JB 28 8JB H14 H14 H 0 1 N N N 48.364 65.301 18.194 -5.028 2.671 0.691 H14 8JB 29 8JB H15 H15 H 0 1 N N N 50.998 61.968 12.052 5.619 2.323 -1.149 H15 8JB 30 # 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 8JB O C DOUB N N 1 8JB N CA SING N N 2 8JB C CA SING N N 3 8JB CA CB SING N N 4 8JB CB S SING N N 5 8JB S C3 SING N N 6 8JB C3 C4 SING N N 7 8JB C3 N2 DOUB N N 8 8JB C4 C5 SING N N 9 8JB N2 O3 SING N N 10 8JB O3 C5 SING N N 11 8JB C5 C2 SING N N 12 8JB O1 C1 DOUB N N 13 8JB C2 C1 SING N N 14 8JB C2 N3 SING N N 15 8JB C1 O2 SING N N 16 8JB C O4 SING N N 17 8JB C4 H1 SING N N 18 8JB C4 H2 SING N N 19 8JB C5 H3 SING N N 20 8JB N3 H4 SING N N 21 8JB N3 H5 SING N N 22 8JB CA H7 SING N N 23 8JB N H8 SING N N 24 8JB N H9 SING N N 25 8JB CB H11 SING N N 26 8JB CB H12 SING N N 27 8JB C2 H13 SING N N 28 8JB O2 H14 SING N N 29 8JB O4 H15 SING N N 30 # 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 8JB InChI InChI 1.03 "InChI=1S/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h3-4,6H,1-2,9-10H2,(H,12,13)(H,14,15)/t3-,4-,6-/m0/s1" 8JB InChIKey InChI 1.03 BTLNMJRNISORTP-FKZODXBYSA-N 8JB SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CSC1=NO[C@@H](C1)[C@H](N)C(O)=O)C(O)=O" 8JB SMILES CACTVS 3.385 "N[CH](CSC1=NO[CH](C1)[CH](N)C(O)=O)C(O)=O" 8JB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@H](ON=C1SC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N" 8JB SMILES "OpenEye OEToolkits" 2.0.6 "C1C(ON=C1SCC(C(=O)O)N)C(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 8JB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-azanyl-3-[[(5~{S})-5-[(1~{S})-1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl]-4,5-dihydro-1,2-oxazol-3-yl]sulfanyl]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 8JB "Create component" 2017-02-08 EBI 8JB "Modify parent residue" 2017-02-08 EBI 8JB "Initial release" 2017-04-05 RCSB #