data_H79 # _chem_comp.id H79 _chem_comp.name "[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-1-{3-[4-(3,4-dihydroxy-5-methylpyrrolidin-2-yl)-1H-1,2,3-triazol-1-yl]prop-1-en-1-yl}cyclopentadienyl]iron" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 Fe N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-13 _chem_comp.pdbx_modified_date 2016-01-29 _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 399.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H79 _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 5HDR _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 H79 OAT O1 O 0 1 N N N 30.309 3.892 54.252 30.309 3.892 54.252 OAT H79 1 H79 CAB C1 C 0 1 N N R 30.333 3.965 55.696 30.333 3.965 55.696 CAB H79 2 H79 CAC C2 C 0 1 N N S 31.718 4.470 56.035 31.718 4.470 56.035 CAC H79 3 H79 OAS O2 O 0 1 N N N 32.634 4.005 55.028 32.634 4.005 55.028 OAS H79 4 H79 CAD C3 C 0 1 N N S 31.300 5.938 56.123 31.300 5.938 56.123 CAD H79 5 H79 NAU N1 N 0 1 N N N 29.880 6.116 56.432 29.880 6.116 56.432 NAU H79 6 H79 CAA C4 C 0 1 N N S 29.217 4.831 56.272 29.217 4.831 56.272 CAA H79 7 H79 CAF C5 C 0 1 N N N 27.961 4.897 55.406 27.961 4.897 55.406 CAF H79 8 H79 CAE C6 C 0 1 Y N N 32.079 6.478 57.241 32.079 6.478 57.241 CAE H79 9 H79 NAJ N2 N 0 1 Y N N 33.075 5.888 57.941 33.075 5.888 57.941 NAJ H79 10 H79 NAI N3 N 0 1 Y N N 33.378 6.892 58.845 33.378 6.892 58.845 NAI H79 11 H79 NAH N4 N 0 1 Y N N 32.580 8.014 58.679 32.580 8.014 58.679 NAH H79 12 H79 CAG C7 C 0 1 Y N N 31.756 7.774 57.660 31.756 7.774 57.660 CAG H79 13 H79 CAK C8 C 0 1 N N N 32.846 9.115 59.595 32.846 9.115 59.595 CAK H79 14 H79 CAL C9 C 0 1 N N N 34.250 9.609 59.326 34.250 9.609 59.326 CAL H79 15 H79 CAM C10 C 0 1 N N N 35.069 9.918 60.331 35.069 9.918 60.331 CAM H79 16 H79 CAO C11 C 0 1 N N N 36.459 10.418 60.071 36.459 10.418 60.071 CAO H79 17 H79 FE FE1 FE 0 0 N N N 37.439 11.920 60.822 37.439 11.920 60.822 FE H79 18 H79 CAN C12 C 0 1 N N N 36.769 10.316 61.631 36.769 10.316 61.631 CAN H79 19 H79 CAP C13 C 0 1 N N N 35.820 11.863 59.804 35.820 11.863 59.804 CAP H79 20 H79 CAQ C14 C 0 1 N N N 35.694 12.642 61.209 35.694 12.642 61.209 CAQ H79 21 H79 CAR C15 C 0 1 N N N 36.296 11.679 62.350 36.296 11.679 62.350 CAR H79 22 H79 CBE C16 C 0 1 N N N 39.153 11.105 60.424 39.153 11.105 60.424 CBE H79 23 H79 CBA C17 C 0 1 N N N 39.073 11.877 61.853 39.073 11.877 61.853 CBA H79 24 H79 CBD C18 C 0 1 N N N 38.577 12.104 59.295 38.577 12.104 59.295 CBD H79 25 H79 CBC C19 C 0 1 N N N 38.131 13.494 59.978 38.131 13.494 59.978 CBC H79 26 H79 CBB C20 C 0 1 N N N 38.464 13.354 61.553 38.464 13.354 61.553 CBB H79 27 H79 H1 H1 H 0 1 N N N 29.460 3.579 53.964 29.459 3.579 53.964 H1 H79 28 H79 H2 H2 H 0 1 N N N 30.226 2.951 56.109 30.226 2.951 56.109 H2 H79 29 H79 H3 H3 H 0 1 N N N 32.014 4.110 57.031 32.014 4.109 57.031 H3 H79 30 H79 H4 H4 H 0 1 N N N 33.509 4.315 55.228 33.509 4.315 55.228 H4 H79 31 H79 H5 H5 H 0 1 N N N 31.560 6.454 55.187 31.560 6.454 55.187 H5 H79 32 H79 H6 H6 H 0 1 N N N 29.776 6.436 57.374 29.776 6.436 57.374 H6 H79 33 H79 H8 H8 H 0 1 N N N 28.940 4.435 57.260 28.941 4.435 57.260 H8 H79 34 H79 H9 H9 H 0 1 N N N 27.212 5.539 55.893 27.212 5.539 55.893 H9 H79 35 H79 H10 H10 H 0 1 N N N 28.216 5.315 54.421 28.216 5.315 54.421 H10 H79 36 H79 H11 H11 H 0 1 N N N 27.550 3.885 55.279 27.550 3.885 55.279 H11 H79 37 H79 H12 H12 H 0 1 N N N 31.006 8.433 57.249 31.006 8.433 57.249 H12 H79 38 H79 H13 H13 H 0 1 N N N 32.124 9.927 59.424 32.124 9.927 59.424 H13 H79 39 H79 H14 H14 H 0 1 N N N 32.765 8.765 60.635 32.765 8.765 60.635 H14 H79 40 H79 H15 H15 H 0 1 N N N 34.593 9.713 58.307 34.593 9.713 58.307 H15 H79 41 H79 H16 H16 H 0 1 N N N 34.726 9.807 61.349 34.726 9.807 61.349 H16 H79 42 # 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 H79 OAT CAB SING N N 1 H79 CAB CAC SING N N 2 H79 CAB CAA SING N N 3 H79 CAC OAS SING N N 4 H79 CAC CAD SING N N 5 H79 CAD NAU SING N N 6 H79 CAD CAE SING N N 7 H79 NAU CAA SING N N 8 H79 CAA CAF SING N N 9 H79 CAE NAJ SING Y N 10 H79 CAE CAG DOUB Y N 11 H79 NAJ NAI DOUB Y N 12 H79 NAI NAH SING Y N 13 H79 NAH CAG SING Y N 14 H79 NAH CAK SING N N 15 H79 CAK CAL SING N N 16 H79 CAL CAM DOUB N E 17 H79 CAM CAO SING N N 18 H79 CAO FE SING N N 19 H79 CAO CAN SING N N 20 H79 CAO CAP SING N N 21 H79 FE CAN SING N N 22 H79 FE CAP SING N N 23 H79 FE CAQ SING N N 24 H79 FE CAR SING N N 25 H79 FE CBE SING N N 26 H79 FE CBA SING N N 27 H79 FE CBD SING N N 28 H79 FE CBC SING N N 29 H79 FE CBB SING N N 30 H79 CAN CAR SING N N 31 H79 CAP CAQ SING N N 32 H79 CAQ CAR SING N N 33 H79 CBE CBA SING N N 34 H79 CBE CBD SING N N 35 H79 CBA CBB SING N N 36 H79 CBD CBC SING N N 37 H79 CBC CBB SING N N 38 H79 OAT H1 SING N N 39 H79 CAB H2 SING N N 40 H79 CAC H3 SING N N 41 H79 OAS H4 SING N N 42 H79 CAD H5 SING N N 43 H79 NAU H6 SING N N 44 H79 CAA H8 SING N N 45 H79 CAF H9 SING N N 46 H79 CAF H10 SING N N 47 H79 CAF H11 SING N N 48 H79 CAG H12 SING N N 49 H79 CAK H13 SING N N 50 H79 CAK H14 SING N N 51 H79 CAL H15 SING N N 52 H79 CAM H16 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 H79 InChI InChI 1.03 "InChI=1S/C15H19N4O2.C5H5.Fe/c1-10-14(20)15(21)13(16-10)12-9-19(18-17-12)8-4-7-11-5-2-3-6-11;1-2-4-5-3-1;/h2-7,9-10,13-16,20-21H,8H2,1H3;1-5H;/b7-4+;;/t10-,13-,14+,15-;;/m0../s1" H79 InChIKey InChI 1.03 FQODPMWJAJVXMD-YCHRPOLYSA-N H79 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2cn(C\C=C\C3([Fe])CCCC3)nn2.C4CCCC4" H79 SMILES CACTVS 3.385 "C[CH]1N[CH]([CH](O)[CH]1O)c2cn(CC=CC3([Fe])CCCC3)nn2.C4CCCC4" H79 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@H]1[C@H]([C@H]([C@@H](N1)c2cn(nn2)C/C=C/C34[C]5[Fe]3678912([C]5[C]6[C]74)[C]3[C]8[C]9[C]1[C]23)O)O" H79 SMILES "OpenEye OEToolkits" 2.0.4 "CC1C(C(C(N1)c2cn(nn2)CC=CC34[C]5[Fe]3678912([C]5[C]6[C]74)[C]3[C]8[C]9[C]1[C]23)O)O" # 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 H79 "SYSTEMATIC NAME" ACDLabs 12.01 "[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-1-{3-[4-(3,4-dihydroxy-5-methylpyrrolidin-2-yl)-1H-1,2,3-triazol-1-yl]prop-1-en-1-yl}cyclopentadienyl]iron" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H79 "Create component" 2016-01-13 EBI H79 "Initial release" 2016-02-03 RCSB #