data_BTF # _chem_comp.id BTF _chem_comp.name ;iron(II) tetracyano-5-(2-Oxo-hexahydro-thieno[3,4-d]imidazol-6-yl)-pentanoic acid (4'-methyl-[2,2']bipyridinyl-4-ylmethyl)-amide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 Fe N9 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-05 _chem_comp.pdbx_modified_date 2023-09-23 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 585.462 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BTF _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 3FDC _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 BTF C1 C1 C 0 1 Y N N 7.373 0.588 -5.461 ? ? ? C1 BTF 1 BTF C2 C2 C 0 1 Y N N 6.045 1.239 -5.256 ? ? ? C2 BTF 2 BTF C3 C3 C 0 1 Y N N 4.910 0.960 -6.253 ? ? ? C3 BTF 3 BTF N1 N1 N 0 1 Y N N 5.163 0.078 -7.352 ? ? ? N1 BTF 4 BTF C4 C4 C 0 1 Y N N 6.482 -0.567 -7.544 ? ? ? C4 BTF 5 BTF C5 C5 C 0 1 Y N N 7.596 -0.295 -6.578 ? ? ? C5 BTF 6 BTF C6 C6 C 0 1 Y N N 6.672 -3.282 -11.134 ? ? ? C6 BTF 7 BTF C7 C7 C 0 1 Y N N 7.904 -3.111 -10.268 ? ? ? C7 BTF 8 BTF C8 C8 C 0 1 Y N N 7.867 -2.221 -9.080 ? ? ? C8 BTF 9 BTF C9 C9 C 0 1 Y N N 6.620 -1.491 -8.744 ? ? ? C9 BTF 10 BTF N2 N2 N 0 1 Y N N 5.431 -1.665 -9.598 ? ? ? N2 BTF 11 BTF C10 C10 C 0 1 Y N N 5.441 -2.554 -10.791 ? ? ? C10 BTF 12 BTF FE1 FE1 FE 0 0 N N N 3.796 -0.488 -8.855 ? ? ? FE1 BTF 13 BTF N3 N3 N 0 1 N N N 1.286 -1.360 -11.019 ? ? ? N3 BTF 14 BTF C11 C11 C 0 1 N N N 2.337 -1.022 -10.249 ? ? ? C11 BTF 15 BTF N4 N4 N 0 1 N N N 0.935 1.264 -7.937 ? ? ? N4 BTF 16 BTF C12 C12 C 0 1 N N N 2.113 0.578 -8.228 ? ? ? C12 BTF 17 BTF N5 N5 N 0 1 N N N 4.163 2.091 -11.104 ? ? ? N5 BTF 18 BTF C13 C13 C 0 1 N N N 4.114 1.070 -10.197 ? ? ? C13 BTF 19 BTF N6 N6 N 0 1 N N N 3.185 -3.378 -7.004 ? ? ? N6 BTF 20 BTF C14 C14 C 0 1 N N N 3.369 -2.201 -7.699 ? ? ? C14 BTF 21 BTF C15 C15 C 0 1 N N N 9.229 -3.839 -10.587 ? ? ? C15 BTF 22 BTF C16 C16 C 0 1 N N N 12.704 -3.908 -11.610 ? ? ? C16 BTF 23 BTF C17 C17 C 0 1 N N N 12.593 -2.684 -10.744 ? ? ? C17 BTF 24 BTF C18 C18 C 0 1 N N N 11.139 -2.524 -10.295 ? ? ? C18 BTF 25 BTF C19 C19 C 0 1 N N N 13.972 -3.217 -12.762 ? ? ? C19 BTF 26 BTF C20 C20 C 0 1 N N N 15.494 -3.842 -13.028 ? ? ? C20 BTF 27 BTF C21 C21 C 0 1 N N S 15.291 -5.345 -13.453 ? ? ? C21 BTF 28 BTF C22 C22 C 0 1 N N N 15.774 -7.818 -13.900 ? ? ? C22 BTF 29 BTF C23 C23 C 0 1 N N S 16.103 -5.607 -14.756 ? ? ? C23 BTF 30 BTF C24 C24 C 0 1 N N R 16.385 -7.057 -15.043 ? ? ? C24 BTF 31 BTF C25 C25 C 0 1 N N N 18.476 -5.936 -14.994 ? ? ? C25 BTF 32 BTF N7 N7 N 0 1 N N N 10.152 -2.941 -11.092 ? ? ? N7 BTF 33 BTF O1 O1 O 0 1 N N N 10.840 -2.161 -9.066 ? ? ? O1 BTF 34 BTF O2 O2 O 0 1 N N N 19.696 -5.690 -15.044 ? ? ? O2 BTF 35 BTF N8 N8 N 0 1 N N N 17.862 -7.112 -15.162 ? ? ? N8 BTF 36 BTF N9 N9 N 0 1 N N N 17.490 -5.027 -14.751 ? ? ? N9 BTF 37 BTF S1 S1 S 0 1 N N N 15.937 -6.728 -12.442 ? ? ? S1 BTF 38 BTF C26 C26 C 0 1 N N N 8.391 0.849 -4.335 ? ? ? C26 BTF 39 BTF H2 H2 H 0 1 N N N 5.884 1.899 -4.416 ? ? ? H2 BTF 40 BTF H3 H3 H 0 1 N N N 3.941 1.420 -6.127 ? ? ? H3 BTF 41 BTF H4 H4 H 0 1 N N N 8.561 -0.759 -6.719 ? ? ? H4 BTF 42 BTF H5 H5 H 0 1 N N N 6.698 -3.933 -11.996 ? ? ? H5 BTF 43 BTF H6 H6 H 0 1 N N N 8.745 -2.105 -8.462 ? ? ? H6 BTF 44 BTF H7 H7 H 0 1 N N N 4.555 -2.663 -11.398 ? ? ? H7 BTF 45 BTF H24 H24 H 0 1 N N N 9.627 -4.292 -9.667 ? ? ? H24 BTF 46 BTF H25 H25 H 0 1 N N N 9.042 -4.627 -11.332 ? ? ? H25 BTF 47 BTF H26 H26 H 0 1 N N N 13.066 -4.788 -11.058 ? ? ? H26 BTF 48 BTF H27 H27 H 0 1 N N N 11.760 -4.157 -12.117 ? ? ? H27 BTF 49 BTF H28 H28 H 0 1 N N N 13.241 -2.795 -9.862 ? ? ? H28 BTF 50 BTF H29 H29 H 0 1 N N N 12.902 -1.797 -11.317 ? ? ? H29 BTF 51 BTF H30 H30 H 0 1 N N N 13.488 -3.204 -13.750 ? ? ? H30 BTF 52 BTF H31 H31 H 0 1 N N N 14.139 -2.184 -12.422 ? ? ? H31 BTF 53 BTF H32 H32 H 0 1 N N N 15.999 -3.285 -13.831 ? ? ? H32 BTF 54 BTF H33 H33 H 0 1 N N N 16.095 -3.785 -12.108 ? ? ? H33 BTF 55 BTF H34 H34 H 0 1 N N N 14.223 -5.544 -13.626 ? ? ? H34 BTF 56 BTF H35 H35 H 0 1 N N N 14.714 -8.031 -14.103 ? ? ? H35 BTF 57 BTF H36 H36 H 0 1 N N N 16.313 -8.763 -13.736 ? ? ? H36 BTF 58 BTF H37 H37 H 0 1 N N N 15.543 -5.180 -15.601 ? ? ? H37 BTF 59 BTF H38 H38 H 0 1 N N N 15.912 -7.354 -15.991 ? ? ? H38 BTF 60 BTF H39 H39 H 0 1 N N N 10.082 -2.611 -12.033 ? ? ? H39 BTF 61 BTF H40 H40 H 0 1 N N N 18.358 -7.959 -15.352 ? ? ? H40 BTF 62 BTF H41 H41 H 0 1 N N N 17.673 -4.058 -14.584 ? ? ? H41 BTF 63 BTF H251 H251 H 0 0 N N N 9.335 0.335 -4.567 ? ? ? H251 BTF 64 BTF H261 H261 H 0 0 N N N 8.574 1.930 -4.250 ? ? ? H261 BTF 65 BTF H271 H271 H 0 0 N N N 7.991 0.468 -3.384 ? ? ? H271 BTF 66 # 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 BTF C1 C2 DOUB Y N 1 BTF C1 C5 SING Y N 2 BTF C2 C3 SING Y N 3 BTF C3 N1 DOUB Y N 4 BTF N1 C4 SING Y N 5 BTF N1 FE1 SING N N 6 BTF C4 C5 DOUB Y N 7 BTF C4 C9 SING N N 8 BTF C6 C7 DOUB Y N 9 BTF C6 C10 SING Y N 10 BTF C7 C8 SING Y N 11 BTF C7 C15 SING N N 12 BTF C8 C9 DOUB Y N 13 BTF C9 N2 SING Y N 14 BTF N2 C10 DOUB Y N 15 BTF N2 FE1 SING N N 16 BTF FE1 C11 SING N N 17 BTF FE1 C12 SING N N 18 BTF FE1 C13 SING N N 19 BTF FE1 C14 SING N N 20 BTF N3 C11 TRIP N N 21 BTF N4 C12 TRIP N N 22 BTF N5 C13 TRIP N N 23 BTF N6 C14 TRIP N N 24 BTF C15 N7 SING N N 25 BTF C16 C17 SING N N 26 BTF C16 C19 SING N N 27 BTF C17 C18 SING N N 28 BTF C18 N7 SING N N 29 BTF C18 O1 DOUB N N 30 BTF C19 C20 SING N N 31 BTF C20 C21 SING N N 32 BTF C21 C23 SING N N 33 BTF C21 S1 SING N N 34 BTF C22 C24 SING N N 35 BTF C22 S1 SING N N 36 BTF C23 C24 SING N N 37 BTF C23 N9 SING N N 38 BTF C24 N8 SING N N 39 BTF C25 O2 DOUB N N 40 BTF C25 N8 SING N N 41 BTF C25 N9 SING N N 42 BTF C1 C26 SING N N 43 BTF C2 H2 SING N N 44 BTF C3 H3 SING N N 45 BTF C5 H4 SING N N 46 BTF C6 H5 SING N N 47 BTF C8 H6 SING N N 48 BTF C10 H7 SING N N 49 BTF C15 H24 SING N N 50 BTF C15 H25 SING N N 51 BTF C16 H26 SING N N 52 BTF C16 H27 SING N N 53 BTF C17 H28 SING N N 54 BTF C17 H29 SING N N 55 BTF C19 H30 SING N N 56 BTF C19 H31 SING N N 57 BTF C20 H32 SING N N 58 BTF C20 H33 SING N N 59 BTF C21 H34 SING N N 60 BTF C22 H35 SING N N 61 BTF C22 H36 SING N N 62 BTF C23 H37 SING N N 63 BTF C24 H38 SING N N 64 BTF N7 H39 SING N N 65 BTF N8 H40 SING N N 66 BTF N9 H41 SING N N 67 BTF C26 H251 SING N N 68 BTF C26 H261 SING N N 69 BTF C26 H271 SING N N 70 # 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 BTF InChI InChI 1.06 "InChI=1S/C22H27N5O2S.4CN.Fe/c1-14-6-8-23-16(10-14)17-11-15(7-9-24-17)12-25-20(28)5-3-2-4-19-21-18(13-30-19)26-22(29)27-21;4*1-2;/h6-11,18-19,21H,2-5,12-13H2,1H3,(H,25,28)(H2,26,27,29);;;;;/t18-,19-,21-;;;;;/m0...../s1" BTF InChIKey InChI 1.06 ITCQNDJKWHDZGL-HIIDOUEDSA-N BTF SMILES_CANONICAL CACTVS 3.385 "Cc1ccnc(c1)c2cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)ccn2.N#C[Fe](C#N)(C#N)C#N" BTF SMILES CACTVS 3.385 "Cc1ccnc(c1)c2cc(CNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)ccn2.N#C[Fe](C#N)(C#N)C#N" BTF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CC=[N]2C(=C1)C3=CC(=CC=[N]3[Fe]2(C#N)(C#N)(C#N)C#N)CNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5" BTF SMILES "OpenEye OEToolkits" 2.0.7 "CC1=CC=[N]2C(=C1)C3=CC(=CC=[N]3[Fe]2(C#N)(C#N)(C#N)C#N)CNC(=O)CCCCC4C5C(CS4)NC(=O)N5" # _pdbx_chem_comp_identifier.comp_id BTF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(8,8,8,8-tetracyano-12-methyl-7$l^{4},9$l^{4}-diaza-8$l^{6}-ferratricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl)methyl]pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BTF "Create component" 2009-03-05 RCSB BTF "Modify descriptor" 2023-09-23 RCSB #