data_IF6 # _chem_comp.id IF6 _chem_comp.name "(1R,2S,3R,4S,5S,6R)-7-(8-AZIDOOCTYL)-3,4,5-TRIHYDROXY-" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H29 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-22 _chem_comp.pdbx_modified_date 2017-04-07 _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 361.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IF6 _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 Y _chem_comp.pdbx_model_coordinates_db_code 5G0Q _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 IF6 O1 O1 O 0 1 N N N -34.204 7.956 21.419 ? ? ? O1 IF6 1 IF6 O6 O6 O 0 1 N N N -30.795 10.949 23.559 ? ? ? O6 IF6 2 IF6 C6 C6 C 0 1 N N N -31.467 11.258 22.515 ? ? ? C6 IF6 3 IF6 O7 O7 O 0 1 N N N -31.609 12.439 22.068 ? ? ? O7 IF6 4 IF6 C5 C5 C 0 1 N N S -32.116 10.093 21.782 ? ? ? C5 IF6 5 IF6 C4 C4 C 0 1 N N R -31.388 9.918 20.445 ? ? ? C4 IF6 6 IF6 O4 O4 O 0 1 N N N -30.017 9.591 20.770 ? ? ? O4 IF6 7 IF6 C3 C3 C 0 1 N N S -32.026 8.867 19.576 ? ? ? C3 IF6 8 IF6 O3 O3 O 0 1 N N N -31.274 8.731 18.317 ? ? ? O3 IF6 9 IF6 C2 C2 C 0 1 N N S -33.493 9.205 19.324 ? ? ? C2 IF6 10 IF6 O O O 0 1 N N N -34.023 8.272 18.429 ? ? ? O IF6 11 IF6 C1 C1 C 0 1 N N S -34.204 9.168 20.656 ? ? ? C1 IF6 12 IF6 C C C 0 1 N N R -33.629 10.274 21.523 ? ? ? C IF6 13 IF6 N1 N1 N 0 1 N N N -34.048 11.634 21.007 ? ? ? N1 IF6 14 IF6 C7 C7 C 0 1 N N N -35.022 12.367 21.892 ? ? ? C7 IF6 15 IF6 C8 C8 C 0 1 N N N -35.210 13.791 21.502 ? ? ? C8 IF6 16 IF6 C9 C9 C 0 1 N N N -36.192 14.521 22.421 ? ? ? C9 IF6 17 IF6 C16 C16 C 0 1 N N N -36.287 16.035 22.083 ? ? ? C16 IF6 18 IF6 C17 C17 C 0 1 N N N -37.281 16.686 23.040 ? ? ? C17 IF6 19 IF6 C18 C18 C 0 1 N N N -37.925 18.009 22.559 ? ? ? C18 IF6 20 IF6 C19 C19 C 0 1 N N N -39.337 18.170 23.183 ? ? ? C19 IF6 21 IF6 C21 C21 C 0 1 N N N -39.399 18.061 24.742 ? ? ? C21 IF6 22 IF6 N22 N22 N 0 1 N N N -39.832 16.706 25.181 ? ? ? N22 IF6 23 IF6 N25 N25 N 1 1 N N N -39.335 15.981 26.003 ? ? ? N25 IF6 24 IF6 N26 N26 N -1 1 N N N -38.846 15.253 26.821 ? ? ? N26 IF6 25 IF6 H1 H1 H 0 1 N N N -34.688 8.089 22.226 ? ? ? H1 IF6 26 IF6 HA HA H 0 1 N N N -35.253 9.437 20.460 ? ? ? HA IF6 27 IF6 H6 H6 H 0 1 N N N -30.424 11.735 23.941 ? ? ? H6 IF6 28 IF6 H5 H5 H 0 1 N N N -31.974 9.180 22.379 ? ? ? H5 IF6 29 IF6 H4 H4 H 0 1 N N N -31.416 10.879 19.910 ? ? ? H4 IF6 30 IF6 H H H 0 1 N N N -34.111 10.165 22.506 ? ? ? H IF6 31 IF6 HB HB H 0 1 N N N -29.521 9.472 19.969 ? ? ? HB IF6 32 IF6 H3 H3 H 0 1 N N N -31.987 7.908 20.113 ? ? ? H3 IF6 33 IF6 HC HC H 0 1 N N N -31.682 8.067 17.774 ? ? ? HC IF6 34 IF6 H2 H2 H 0 1 N N N -33.558 10.222 18.910 ? ? ? H2 IF6 35 IF6 HD HD H 0 1 N N N -34.937 8.473 18.265 ? ? ? HD IF6 36 IF6 HE HE H 0 1 N N N -33.228 12.198 20.912 ? ? ? HE IF6 37 IF6 H71C H71C H 0 0 N N N -35.996 11.858 21.838 ? ? ? H71C IF6 38 IF6 H72C H72C H 0 0 N N N -34.648 12.334 22.926 ? ? ? H72C IF6 39 IF6 H81C H81C H 0 0 N N N -34.237 14.302 21.548 ? ? ? H81C IF6 40 IF6 H82C H82C H 0 0 N N N -35.595 13.828 20.472 ? ? ? H82C IF6 41 IF6 H91C H91C H 0 0 N N N -37.188 14.068 22.308 ? ? ? H91C IF6 42 IF6 H92C H92C H 0 0 N N N -35.855 14.410 23.462 ? ? ? H92C IF6 43 IF6 H161 H161 H 0 0 N N N -35.299 16.504 22.200 ? ? ? H161 IF6 44 IF6 H162 H162 H 0 0 N N N -36.633 16.162 21.047 ? ? ? H162 IF6 45 IF6 H171 H171 H 0 0 N N N -38.091 15.965 23.224 ? ? ? H171 IF6 46 IF6 H172 H172 H 0 0 N N N -36.753 16.893 23.983 ? ? ? H172 IF6 47 IF6 H181 H181 H 0 0 N N N -37.292 18.855 22.866 ? ? ? H181 IF6 48 IF6 H182 H182 H 0 0 N N N -38.011 17.995 21.462 ? ? ? H182 IF6 49 IF6 H191 H191 H 0 0 N N N -39.724 19.159 22.897 ? ? ? H191 IF6 50 IF6 H192 H192 H 0 0 N N N -39.985 17.387 22.762 ? ? ? H192 IF6 51 IF6 H211 H211 H 0 0 N N N -38.400 18.267 25.154 ? ? ? H211 IF6 52 IF6 H212 H212 H 0 0 N N N -40.114 18.805 25.123 ? ? ? H212 IF6 53 IF6 H26 H26 H 0 1 N N N -39.174 14.583 26.125 ? ? ? H26 IF6 54 # # 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 IF6 O1 C1 SING N N 1 IF6 O6 C6 SING N N 2 IF6 C6 O7 DOUB N N 3 IF6 C6 C5 SING N N 4 IF6 C5 C4 SING N N 5 IF6 C5 C SING N N 6 IF6 C4 O4 SING N N 7 IF6 C4 C3 SING N N 8 IF6 C3 O3 SING N N 9 IF6 C3 C2 SING N N 10 IF6 C2 O SING N N 11 IF6 C2 C1 SING N N 12 IF6 C1 C SING N N 13 IF6 C N1 SING N N 14 IF6 N1 C7 SING N N 15 IF6 C7 C8 SING N N 16 IF6 C8 C9 SING N N 17 IF6 C9 C16 SING N N 18 IF6 C16 C17 SING N N 19 IF6 C17 C18 SING N N 20 IF6 C18 C19 SING N N 21 IF6 C19 C21 SING N N 22 IF6 C21 N22 SING N N 23 IF6 N22 N25 DOUB N N 24 IF6 N25 N26 DOUB N N 25 IF6 O1 H1 SING N N 26 IF6 C1 HA SING N N 27 IF6 O6 H6 SING N N 28 IF6 C5 H5 SING N N 29 IF6 C4 H4 SING N N 30 IF6 C H SING N N 31 IF6 O4 HB SING N N 32 IF6 C3 H3 SING N N 33 IF6 O3 HC SING N N 34 IF6 C2 H2 SING N N 35 IF6 O HD SING N N 36 IF6 N1 HE SING N N 37 IF6 C7 H71C SING N N 38 IF6 C7 H72C SING N N 39 IF6 C8 H81C SING N N 40 IF6 C8 H82C SING N N 41 IF6 C9 H91C SING N N 42 IF6 C9 H92C SING N N 43 IF6 C16 H161 SING N N 44 IF6 C16 H162 SING N N 45 IF6 C17 H171 SING N N 46 IF6 C17 H172 SING N N 47 IF6 C18 H181 SING N N 48 IF6 C18 H182 SING N N 49 IF6 C19 H191 SING N N 50 IF6 C19 H192 SING N N 51 IF6 C21 H211 SING N N 52 IF6 C21 H212 SING N N 53 # # 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 IF6 InChI InChI 1.03 "InChI=1S/C15H28N4O6.H2/c16-19-18-8-6-4-2-1-3-5-7-17-10-9(15(24)25)11(20)13(22)14(23)12(10)21;/h9-14,17,20-23H,1-8H2,(H,24,25);1H/t9-,10+,11+,12-,13-,14-;/m0./s1" IF6 InChIKey InChI 1.03 QBQNFUQENFYCMG-GCWNQAICSA-N IF6 SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H](NCCCCCCCCN=[N+]=[N-])[C@@H]1O)C(O)=O" IF6 SMILES CACTVS 3.385 "O[CH]1[CH](O)[CH](O)[CH]([CH](NCCCCCCCCN=[N+]=[N-])[CH]1O)C(O)=O" IF6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H].C(CCCCN=[N+]=[N-])CCCN[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)C(=O)O" IF6 SMILES "OpenEye OEToolkits" 1.7.6 "[H].C(CCCCN=[N+]=[N-])CCCNC1C(C(C(C(C1O)O)O)O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id IF6 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "(1S,2R,3S,4S,5S,6R)-2-(8-azidooctylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid; hydrogen" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IF6 "Create component" 2016-03-22 EBI IF6 "Initial release" 2017-04-12 RCSB ##