data_SF8 # _chem_comp.id SF8 _chem_comp.name ;(2R)-2-(2-{[(1R)-1-carboxy-4-{[(3S)-3,4-dicarboxy-3-hydroxybutanoyl]amino}butyl]amino}-2-oxoethyl)-2-hydroxybutanedioic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H24 N2 O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Staphyloferrin A" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-01 _chem_comp.pdbx_modified_date 2020-06-17 _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 480.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SF8 _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 3LHS _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 SF8 C1 C1 C 0 1 N N N 10.104 -6.610 9.269 -7.045 -3.003 0.232 C1 SF8 1 SF8 C2 C2 C 0 1 N N N 9.027 -7.572 8.750 -5.872 -2.398 0.959 C2 SF8 2 SF8 C3 C3 C 0 1 N N R 7.600 -7.587 9.349 -5.258 -1.288 0.103 C3 SF8 3 SF8 C4 C4 C 0 1 N N N 6.880 -8.806 8.807 -4.067 -0.675 0.841 C4 SF8 4 SF8 C5 C5 C 0 1 N N N 5.636 -9.100 9.618 -3.538 0.498 0.056 C5 SF8 5 SF8 N6 N6 N 0 1 N N N 5.620 -10.269 10.283 -2.483 1.197 0.517 N6 SF8 6 SF8 C7 C7 C 0 1 N N R 4.603 -10.737 11.224 -1.969 2.337 -0.247 C7 SF8 7 SF8 C8 C8 C 0 1 N N N 5.248 -11.036 12.577 -0.495 2.559 0.096 C8 SF8 8 SF8 C9 C9 C 0 1 N N N 6.159 -9.872 12.941 0.324 1.355 -0.373 C9 SF8 9 SF8 C10 C10 C 0 1 N N N 6.351 -9.672 14.424 1.799 1.576 -0.030 C10 SF8 10 SF8 N11 N11 N 0 1 N N N 7.097 -8.436 14.641 2.583 0.423 -0.479 N11 SF8 11 SF8 C12 C12 C 0 1 N N N 6.997 -7.654 15.735 3.916 0.397 -0.282 C12 SF8 12 SF8 C13 C13 C 0 1 N N N 7.869 -6.371 15.791 4.723 -0.789 -0.744 C13 SF8 13 SF8 C14 C14 C 0 1 N N S 8.037 -5.693 14.424 6.198 -0.567 -0.401 C14 SF8 14 SF8 C15 C15 C 0 1 N N N 8.852 -4.425 14.633 7.017 -1.771 -0.870 C15 SF8 15 SF8 C16 C16 C 0 1 N N N 9.313 -3.659 13.371 8.447 -1.610 -0.424 C16 SF8 16 SF8 O17 O17 O 0 1 N N N 11.198 -6.688 8.688 -7.355 -2.592 -0.861 O17 SF8 17 SF8 O18 O18 O 0 1 N N N 9.869 -5.845 10.260 -7.742 -4.002 0.796 O18 SF8 18 SF8 O19 O19 O 0 1 N N N 7.658 -7.661 10.799 -4.817 -1.835 -1.141 O19 SF8 19 SF8 C20 C20 C 0 1 N N N 6.969 -6.241 8.973 -6.292 -0.223 -0.155 C20 SF8 20 SF8 O21 O21 O 0 1 N N N 6.456 -6.115 7.844 -6.618 0.041 -1.288 O21 SF8 21 SF8 O22 O22 O 0 1 N N N 7.006 -5.257 9.782 -6.851 0.433 0.874 O22 SF8 22 SF8 O23 O23 O 0 1 N N N 4.724 -8.295 9.629 -4.063 0.812 -0.992 O23 SF8 23 SF8 C24 C24 C 0 1 N N N 3.897 -11.978 10.739 -2.758 3.573 0.103 C24 SF8 24 SF8 O25 O25 O 0 1 N N N 2.866 -12.370 11.337 -2.462 4.745 -0.479 O25 SF8 25 SF8 O26 O26 O 0 1 N N N 4.362 -12.590 9.751 -3.656 3.508 0.908 O26 SF8 26 SF8 O27 O27 O 0 1 N N N 6.246 -7.956 16.650 4.466 1.327 0.268 O27 SF8 27 SF8 C28 C28 C 0 1 N N N 6.700 -5.310 13.846 6.348 -0.408 1.090 C28 SF8 28 SF8 O29 O29 O 0 1 N N N 8.709 -6.504 13.475 6.667 0.613 -1.056 O29 SF8 29 SF8 O30 O30 O 0 1 N N N 6.497 -5.380 12.617 6.810 0.611 1.546 O30 SF8 30 SF8 O31 O31 O 0 1 N N N 5.810 -5.010 14.627 5.969 -1.399 1.913 O31 SF8 31 SF8 O32 O32 O 0 1 N N N 8.950 -3.872 12.234 8.778 -0.633 0.205 O32 SF8 32 SF8 O33 O33 O 0 1 N N N 10.026 -2.692 13.510 9.355 -2.553 -0.725 O33 SF8 33 SF8 H2 H2 H 0 1 N N N 8.899 -7.328 7.685 -6.208 -1.981 1.908 H2 SF8 34 SF8 H2A H2A H 0 1 N N N 9.428 -8.583 8.914 -5.124 -3.169 1.145 H2A SF8 35 SF8 H4 H4 H 0 1 N N N 6.591 -8.617 7.763 -4.385 -0.338 1.827 H4 SF8 36 SF8 H4A H4A H 0 1 N N N 7.555 -9.673 8.858 -3.281 -1.423 0.949 H4A SF8 37 SF8 HN6 HN6 H 0 1 N N N 6.389 -10.886 10.115 -2.063 0.946 1.354 HN6 SF8 38 SF8 H7 H7 H 0 1 N N N 3.857 -9.934 11.316 -2.068 2.134 -1.314 H7 SF8 39 SF8 H8 H8 H 0 1 N N N 4.469 -11.155 13.344 -0.137 3.459 -0.403 H8 SF8 40 SF8 H8A H8A H 0 1 N N N 5.835 -11.964 12.514 -0.386 2.674 1.175 H8A SF8 41 SF8 H9 H9 H 0 1 N N N 7.146 -10.064 12.496 -0.034 0.454 0.126 H9 SF8 42 SF8 H9A H9A H 0 1 N N N 5.713 -8.954 12.531 0.216 1.239 -1.452 H9A SF8 43 SF8 H10 H10 H 0 1 N N N 5.371 -9.605 14.919 2.157 2.476 -0.529 H10 SF8 44 SF8 H10A H10A H 0 0 N N N 6.911 -10.521 14.843 1.908 1.691 1.048 H10A SF8 45 SF8 HN11 HN11 H 0 0 N N N 7.731 -8.147 13.923 2.143 -0.321 -0.919 HN11 SF8 46 SF8 H13 H13 H 0 1 N N N 7.386 -5.656 16.473 4.365 -1.689 -0.245 H13 SF8 47 SF8 H13A H13A H 0 0 N N N 8.866 -6.649 16.162 4.615 -0.904 -1.822 H13A SF8 48 SF8 H15 H15 H 0 1 N N N 8.225 -3.734 15.215 6.603 -2.683 -0.440 H15 SF8 49 SF8 H15A H15A H 0 0 N N N 9.761 -4.715 15.181 6.980 -1.834 -1.958 H15A SF8 50 SF8 HO18 HO18 H 0 0 N N N 10.654 -5.355 10.475 -8.486 -4.357 0.291 HO18 SF8 51 SF8 HO19 HO19 H 0 0 N N N 6.776 -7.669 11.152 -4.149 -2.529 -1.052 HO19 SF8 52 SF8 HO22 HO22 H 0 0 N N N 6.602 -4.498 9.377 -7.509 1.107 0.660 HO22 SF8 53 SF8 HO25 HO25 H 0 0 N N N 2.539 -13.159 10.921 -2.995 5.510 -0.223 HO25 SF8 54 SF8 HO29 HO29 H 0 0 N N N 8.225 -6.503 12.657 6.601 0.581 -2.020 HO29 SF8 55 SF8 HO31 HO31 H 0 0 N N N 5.005 -4.855 14.146 6.084 -1.251 2.861 HO31 SF8 56 SF8 HO33 HO33 H 0 0 N N N 10.164 -2.276 12.667 10.259 -2.405 -0.418 HO33 SF8 57 # # 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 SF8 O17 C1 DOUB N N 1 SF8 C2 C1 SING N N 2 SF8 C1 O18 SING N N 3 SF8 C2 C3 SING N N 4 SF8 C2 H2 SING N N 5 SF8 C2 H2A SING N N 6 SF8 C4 C3 SING N N 7 SF8 C20 C3 SING N N 8 SF8 C3 O19 SING N N 9 SF8 C4 C5 SING N N 10 SF8 C4 H4 SING N N 11 SF8 C4 H4A SING N N 12 SF8 C5 O23 DOUB N N 13 SF8 C5 N6 SING N N 14 SF8 N6 C7 SING N N 15 SF8 N6 HN6 SING N N 16 SF8 C24 C7 SING N N 17 SF8 C7 C8 SING N N 18 SF8 C7 H7 SING N N 19 SF8 C8 C9 SING N N 20 SF8 C8 H8 SING N N 21 SF8 C8 H8A SING N N 22 SF8 C9 C10 SING N N 23 SF8 C9 H9 SING N N 24 SF8 C9 H9A SING N N 25 SF8 C10 N11 SING N N 26 SF8 C10 H10 SING N N 27 SF8 C10 H10A SING N N 28 SF8 N11 C12 SING N N 29 SF8 N11 HN11 SING N N 30 SF8 C12 C13 SING N N 31 SF8 C12 O27 DOUB N N 32 SF8 C14 C13 SING N N 33 SF8 C13 H13 SING N N 34 SF8 C13 H13A SING N N 35 SF8 O29 C14 SING N N 36 SF8 C28 C14 SING N N 37 SF8 C14 C15 SING N N 38 SF8 C16 C15 SING N N 39 SF8 C15 H15 SING N N 40 SF8 C15 H15A SING N N 41 SF8 O32 C16 DOUB N N 42 SF8 C16 O33 SING N N 43 SF8 O18 HO18 SING N N 44 SF8 O19 HO19 SING N N 45 SF8 O21 C20 DOUB N N 46 SF8 C20 O22 SING N N 47 SF8 O22 HO22 SING N N 48 SF8 O26 C24 DOUB N N 49 SF8 C24 O25 SING N N 50 SF8 O25 HO25 SING N N 51 SF8 O30 C28 DOUB N N 52 SF8 C28 O31 SING N N 53 SF8 O29 HO29 SING N N 54 SF8 O31 HO31 SING N N 55 SF8 O33 HO33 SING N N 56 # # 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 SF8 SMILES_CANONICAL CACTVS 3.352 "OC(=O)C[C@@](O)(CC(=O)NCCC[C@@H](NC(=O)C[C@@](O)(CC(O)=O)C(O)=O)C(O)=O)C(O)=O" SF8 SMILES CACTVS 3.352 "OC(=O)C[C](O)(CC(=O)NCCC[CH](NC(=O)C[C](O)(CC(O)=O)C(O)=O)C(O)=O)C(O)=O" SF8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(C[C@H](C(=O)O)NC(=O)C[C@@](CC(=O)O)(C(=O)O)O)CNC(=O)C[C@](CC(=O)O)(C(=O)O)O" SF8 SMILES "OpenEye OEToolkits" 1.7.0 "C(CC(C(=O)O)NC(=O)CC(CC(=O)O)(C(=O)O)O)CNC(=O)CC(CC(=O)O)(C(=O)O)O" SF8 InChI InChI 1.03 "InChI=1S/C17H24N2O14/c20-9(4-16(32,14(28)29)6-11(22)23)18-3-1-2-8(13(26)27)19-10(21)5-17(33,15(30)31)7-12(24)25/h8,32-33H,1-7H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/t8-,16+,17-/m1/s1" SF8 InChIKey InChI 1.03 VJSIXUQLTJCRCS-DFQXCPINSA-N # _pdbx_chem_comp_identifier.comp_id SF8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "(2R)-2-[2-[[(2R)-5-[[(3S)-3-carboxy-3,5-dihydroxy-5-oxo-pentanoyl]amino]-1-hydroxy-1-oxo-pentan-2-yl]amino]-2-oxo-ethyl]-2-hydroxy-butanedioic 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 SF8 "Create component" 2010-02-01 RCSB SF8 "Modify descriptor" 2011-06-04 RCSB SF8 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SF8 _pdbx_chem_comp_synonyms.name "Staphyloferrin A" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##