data_SE8 # _chem_comp.id SE8 _chem_comp.name "5-[(2-{[(3S)-5-{[(2S)-2-amino-2-carboxyethyl]amino}-3-carboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5-dioxopentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H24 N4 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Staphyloferrin B" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-14 _chem_comp.pdbx_modified_date 2021-03-01 _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 448.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SE8 _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 3MWF _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.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 SE8 C1 C1 C 0 1 N N N 4.925 9.541 -6.940 10.000 0.095 -0.053 C1 SE8 1 SE8 C2 C2 C 0 1 N N S 3.907 9.406 -8.038 8.772 -0.756 -0.248 C2 SE8 2 SE8 C3 C3 C 0 1 N N N 4.441 8.537 -9.166 7.526 0.132 -0.224 C3 SE8 3 SE8 N4 N4 N 0 1 N N N 5.568 9.145 -9.866 6.327 -0.707 -0.293 N4 SE8 4 SE8 C5 C5 C 0 1 N N N 5.406 9.866 -10.957 5.105 -0.138 -0.286 C5 SE8 5 SE8 C6 C6 C 0 1 N N N 6.627 10.575 -11.489 3.872 -1.001 -0.358 C6 SE8 6 SE8 C7 C7 C 0 1 N N S 6.841 11.906 -10.768 2.626 -0.113 -0.333 C7 SE8 7 SE8 C8 C8 C 0 1 N N N 8.189 12.488 -11.232 1.374 -0.991 -0.280 C8 SE8 8 SE8 C9 C9 C 0 1 N N N 8.450 13.921 -10.773 0.147 -0.116 -0.256 C9 SE8 9 SE8 N10 N10 N 0 1 N N N 8.001 14.284 -9.573 -1.078 -0.675 -0.209 N10 SE8 10 SE8 C11 C11 C 0 1 N N N 8.269 15.626 -9.109 -2.271 0.175 -0.185 C11 SE8 11 SE8 C12 C12 C 0 1 N N N 9.102 15.605 -7.839 -3.522 -0.703 -0.132 C12 SE8 12 SE8 N13 N13 N 0 1 N N N 9.015 16.859 -7.103 -4.715 0.147 -0.109 N13 SE8 13 SE8 C14 C14 C 0 1 N N N 8.005 17.173 -6.238 -5.940 -0.412 -0.062 C14 SE8 14 SE8 C15 C15 C 0 1 N N N 7.140 16.082 -5.680 -7.167 0.463 -0.038 C15 SE8 15 SE8 C16 C16 C 0 1 N N N 6.159 15.835 -6.799 -8.419 -0.416 0.015 C16 SE8 16 SE8 C17 C17 C 0 1 N N N 5.657 14.431 -6.932 -9.646 0.459 0.039 C17 SE8 17 SE8 C18 C18 C 0 1 N N N 4.207 14.331 -6.897 -11.001 -0.159 0.091 C18 SE8 18 SE8 O19 O19 O 0 1 N N N 5.115 8.558 -6.177 10.507 0.787 -1.085 O19 SE8 19 SE8 O20 O20 O 0 1 N N N 5.500 10.639 -6.800 10.524 0.159 1.033 O20 SE8 20 SE8 N21 N21 N 0 1 N N N 3.556 10.751 -8.534 8.687 -1.748 0.832 N21 SE8 21 SE8 O22 O22 O 0 1 N N N 4.347 9.993 -11.540 4.999 1.068 -0.222 O22 SE8 22 SE8 C23 C23 C 0 1 N N N 5.679 12.844 -11.043 2.667 0.777 0.882 C23 SE8 23 SE8 O24 O24 O 0 1 N N N 5.599 13.417 -12.158 2.668 1.978 0.752 O24 SE8 24 SE8 O25 O25 O 0 1 N N N 4.821 13.049 -10.148 2.703 0.235 2.110 O25 SE8 25 SE8 O26 O26 O 0 1 N N N 6.832 11.667 -9.349 2.593 0.693 -1.513 O26 SE8 26 SE8 O27 O27 O 0 1 N N N 9.073 14.684 -11.504 0.263 1.091 -0.279 O27 SE8 27 SE8 O28 O28 O 0 1 N N N 7.748 18.318 -5.914 -6.056 -1.619 -0.039 O28 SE8 28 SE8 O29 O29 O 0 1 N N N 6.388 13.471 -7.194 -9.531 1.661 0.016 O29 SE8 29 SE8 O30 O30 O 0 1 N N N 3.680 13.373 -7.453 -11.116 -1.366 0.115 O30 SE8 30 SE8 O31 O31 O 0 1 N N N 3.525 15.234 -6.349 -12.097 0.622 0.113 O31 SE8 31 SE8 H2 H2 H 0 1 N N N 3.005 8.916 -7.642 8.834 -1.269 -1.208 H2 SE8 32 SE8 H3 H3 H 0 1 N N N 4.775 7.580 -8.738 7.511 0.711 0.699 H3 SE8 33 SE8 H3A H3A H 0 1 N N N 3.630 8.374 -9.891 7.546 0.809 -1.078 H3A SE8 34 SE8 HN4 HN4 H 0 1 N N N 6.491 9.010 -9.507 6.412 -1.672 -0.345 HN4 SE8 35 SE8 H6 H6 H 0 1 N N N 7.509 9.937 -11.332 3.887 -1.580 -1.281 H6 SE8 36 SE8 H6A H6A H 0 1 N N N 6.490 10.767 -12.563 3.852 -1.678 0.496 H6A SE8 37 SE8 H8 H8 H 0 1 N N N 8.989 11.852 -10.824 1.345 -1.635 -1.159 H8 SE8 38 SE8 H8A H8A H 0 1 N N N 8.199 12.479 -12.332 1.400 -1.606 0.619 H8A SE8 39 SE8 HN10 HN10 H 0 0 N N N 7.489 13.641 -9.004 -1.170 -1.641 -0.191 HN10 SE8 40 SE8 H11 H11 H 0 1 N N N 8.820 16.171 -9.889 -2.241 0.818 0.694 H11 SE8 41 SE8 H11A H11A H 0 0 N N N 7.314 16.131 -8.902 -2.296 0.790 -1.085 H11A SE8 42 SE8 H12 H12 H 0 1 N N N 8.736 14.794 -7.193 -3.552 -1.347 -1.012 H12 SE8 43 SE8 H12A H12A H 0 0 N N N 10.153 15.431 -8.112 -3.497 -1.318 0.767 H12A SE8 44 SE8 HN13 HN13 H 0 0 N N N 9.741 17.533 -7.240 -4.623 1.112 -0.127 HN13 SE8 45 SE8 H15 H15 H 0 1 N N N 7.723 15.180 -5.440 -7.137 1.106 0.841 H15 SE8 46 SE8 H15A H15A H 0 0 N N N 6.634 16.394 -4.754 -7.193 1.077 -0.937 H15A SE8 47 SE8 H16 H16 H 0 1 N N N 5.286 16.480 -6.619 -8.449 -1.059 -0.864 H16 SE8 48 SE8 H16A H16A H 0 0 N N N 6.664 16.094 -7.741 -8.393 -1.031 0.915 H16A SE8 49 SE8 HO19 HO19 H 0 0 N N N 5.746 8.794 -5.507 11.293 1.322 -0.911 HO19 SE8 50 SE8 HN21 HN21 H 0 0 N N N 2.879 10.671 -9.265 9.467 -2.388 0.798 HN21 SE8 51 SE8 HN2A HN2A H 0 0 N N N 3.175 11.293 -7.785 8.629 -1.298 1.733 HN2A SE8 52 SE8 HO25 HO25 H 0 0 N N N 4.171 13.665 -10.467 2.729 0.846 2.859 HO25 SE8 53 SE8 HO26 HO26 H 0 0 N N N 6.652 12.480 -8.892 2.565 0.186 -2.335 HO26 SE8 54 SE8 HO31 HO31 H 0 0 N N N 2.601 15.037 -6.447 -12.954 0.175 0.147 HO31 SE8 55 # # 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 SE8 C2 C1 SING N N 1 SE8 C1 O20 DOUB N N 2 SE8 C1 O19 SING N N 3 SE8 C3 C2 SING N N 4 SE8 N21 C2 SING N N 5 SE8 C2 H2 SING N N 6 SE8 N4 C3 SING N N 7 SE8 C3 H3 SING N N 8 SE8 C3 H3A SING N N 9 SE8 C5 N4 SING N N 10 SE8 N4 HN4 SING N N 11 SE8 O22 C5 DOUB N N 12 SE8 C6 C5 SING N N 13 SE8 C6 C7 SING N N 14 SE8 C6 H6 SING N N 15 SE8 C6 H6A SING N N 16 SE8 C8 C7 SING N N 17 SE8 C23 C7 SING N N 18 SE8 C7 O26 SING N N 19 SE8 C8 C9 SING N N 20 SE8 C8 H8 SING N N 21 SE8 C8 H8A SING N N 22 SE8 O27 C9 DOUB N N 23 SE8 C9 N10 SING N N 24 SE8 N10 C11 SING N N 25 SE8 N10 HN10 SING N N 26 SE8 C11 C12 SING N N 27 SE8 C11 H11 SING N N 28 SE8 C11 H11A SING N N 29 SE8 C12 N13 SING N N 30 SE8 C12 H12 SING N N 31 SE8 C12 H12A SING N N 32 SE8 N13 C14 SING N N 33 SE8 N13 HN13 SING N N 34 SE8 C14 O28 DOUB N N 35 SE8 C14 C15 SING N N 36 SE8 C16 C15 SING N N 37 SE8 C15 H15 SING N N 38 SE8 C15 H15A SING N N 39 SE8 C17 C16 SING N N 40 SE8 C16 H16 SING N N 41 SE8 C16 H16A SING N N 42 SE8 O29 C17 DOUB N N 43 SE8 C17 C18 SING N N 44 SE8 O30 C18 DOUB N N 45 SE8 C18 O31 SING N N 46 SE8 O19 HO19 SING N N 47 SE8 N21 HN21 SING N N 48 SE8 N21 HN2A SING N N 49 SE8 O24 C23 DOUB N N 50 SE8 C23 O25 SING N N 51 SE8 O25 HO25 SING N N 52 SE8 O26 HO26 SING N N 53 SE8 O31 HO31 SING N N 54 # # 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 SE8 SMILES ACDLabs 12.01 "O=C(NCC(C(=O)O)N)CC(O)(C(=O)O)CC(=O)NCCNC(=O)CCC(=O)C(=O)O" SE8 SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CNC(=O)C[C@@](O)(CC(=O)NCCNC(=O)CCC(=O)C(O)=O)C(O)=O)C(O)=O" SE8 SMILES CACTVS 3.370 "N[CH](CNC(=O)C[C](O)(CC(=O)NCCNC(=O)CCC(=O)C(O)=O)C(O)=O)C(O)=O" SE8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CC(=O)NCCNC(=O)C[C@](CC(=O)NC[C@@H](C(=O)O)N)(C(=O)O)O)C(=O)C(=O)O" SE8 SMILES "OpenEye OEToolkits" 1.7.0 "C(CC(=O)NCCNC(=O)CC(CC(=O)NCC(C(=O)O)N)(C(=O)O)O)C(=O)C(=O)O" SE8 InChI InChI 1.03 "InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/t8-,16-/m0/s1" SE8 InChIKey InChI 1.03 SIAZVTIHOHTZDD-PWJLMRLQSA-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 SE8 "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(2-{[(3S)-5-{[(2S)-2-amino-2-carboxyethyl]amino}-3-carboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5-dioxopentanoic acid" SE8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-[2-[[(2S)-2-azanyl-3-hydroxy-3-oxo-propyl]amino]-2-oxo-ethyl]-2-hydroxy-4-[2-[(5-hydroxy-4,5-dioxo-pentanoyl)amino]ethylamino]-4-oxo-butanoic 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 SE8 "Create component" 2010-05-14 RCSB SE8 "Modify descriptor" 2011-06-04 RCSB SE8 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SE8 _pdbx_chem_comp_synonyms.name "Staphyloferrin B" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##