data_L8W # _chem_comp.id L8W _chem_comp.name " (+)-JD1" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H17 Cl Fe N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-30 _chem_comp.pdbx_modified_date 2019-08-09 _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 574.841 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L8W _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 6SE4 _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 L8W C10 C1 C 0 1 Y N N 27.926 16.504 -4.548 27.926 16.504 -4.548 C10 L8W 1 L8W N12 N1 N 0 1 N N N 29.675 15.189 -2.357 29.675 15.189 -2.357 N12 L8W 2 L8W C13 C2 C 0 1 N N S 30.745 15.090 -1.356 30.745 15.090 -1.356 C13 L8W 3 L8W C15 C3 C 0 1 N N N 31.797 13.702 -3.134 31.797 13.702 -3.134 C15 L8W 4 L8W C17 C4 C 0 1 N N N 32.504 12.299 -5.058 32.504 12.299 -5.058 C17 L8W 5 L8W C20 C5 C 0 1 N N N 32.338 11.149 -6.988 32.338 11.149 -6.988 C20 L8W 6 L8W C21 C6 C 0 1 N N N 32.794 12.350 -6.425 32.794 12.350 -6.425 C21 L8W 7 L8W C24 C7 C 0 1 N N N 34.707 9.026 -5.482 34.707 9.026 -5.482 C24 L8W 8 L8W C26 C8 C 0 1 N N N 35.698 11.012 -5.834 35.698 11.012 -5.834 C26 L8W 9 L8W C01 C9 C 0 1 N N N 25.678 14.862 -1.575 25.678 14.862 -1.575 C01 L8W 10 L8W C02 C10 C 0 1 Y N N 26.669 15.418 -0.430 26.669 15.418 -0.430 C02 L8W 11 L8W C03 C11 C 0 1 Y N N 27.997 15.884 -0.629 27.997 15.884 -0.629 C03 L8W 12 L8W C04 C12 C 0 1 N N N 28.396 15.850 -2.113 28.396 15.850 -2.113 C04 L8W 13 L8W C05 C13 C 0 1 Y N N 27.491 16.481 -3.178 27.491 16.481 -3.178 C05 L8W 14 L8W C06 C14 C 0 1 Y N N 26.300 17.090 -2.776 26.300 17.090 -2.776 C06 L8W 15 L8W C07 C15 C 0 1 Y N N 25.473 17.708 -3.749 25.473 17.708 -3.749 C07 L8W 16 L8W C08 C16 C 0 1 Y N N 25.878 17.719 -5.097 25.878 17.719 -5.097 C08 L8W 17 L8W C09 C17 C 0 1 Y N N 27.100 17.120 -5.496 27.100 17.120 -5.496 C09 L8W 18 L8W CL CL1 CL 0 0 N N N 24.816 18.517 -6.311 24.816 18.517 -6.311 CL L8W 19 L8W C14 C18 C 0 1 N N N 32.029 14.806 -2.126 32.029 14.806 -2.126 C14 L8W 20 L8W N16 N2 N 0 1 N N N 32.804 13.370 -4.109 32.804 13.370 -4.109 N16 L8W 21 L8W C18 C19 C 0 1 N N N 31.900 11.089 -4.721 31.900 11.089 -4.721 C18 L8W 22 L8W C19 C20 C 0 1 N N N 31.771 10.353 -5.925 31.771 10.353 -5.925 C19 L8W 23 L8W FE FE1 FE 0 0 N N N 33.725 10.761 -5.554 33.725 10.761 -5.554 FE L8W 24 L8W C23 C21 C 0 1 N N N 34.811 9.679 -4.269 34.811 9.679 -4.269 C23 L8W 25 L8W C25 C22 C 0 1 N N N 35.265 9.845 -6.450 35.265 9.845 -6.450 C25 L8W 26 L8W C27 C23 C 0 1 N N N 35.410 10.952 -4.486 35.410 10.952 -4.486 C27 L8W 27 L8W O28 O1 O 0 1 N N N 30.766 13.098 -3.123 30.766 13.098 -3.123 O28 L8W 28 L8W C29 C24 C 0 1 Y N N 30.959 16.324 -0.448 30.959 16.324 -0.448 C29 L8W 29 L8W N30 N3 N 0 1 Y N N 32.130 17.052 -0.279 32.130 17.052 -0.279 N30 L8W 30 L8W N31 N4 N 0 1 Y N N 31.816 18.040 0.637 31.816 18.040 0.637 N31 L8W 31 L8W C32 C25 C 0 1 Y N N 30.542 17.912 0.989 30.542 17.912 0.989 C32 L8W 32 L8W C33 C26 C 0 1 N N N 29.746 18.793 1.994 29.746 18.793 1.994 C33 L8W 33 L8W N34 N5 N 0 1 Y N N 30.046 16.799 0.322 30.046 16.799 0.322 N34 L8W 34 L8W C35 C27 C 0 1 Y N N 28.766 16.351 0.374 28.766 16.351 0.374 C35 L8W 35 L8W S36 S1 S 0 1 Y N N 27.767 16.185 1.854 27.767 16.185 1.854 S36 L8W 36 L8W C37 C28 C 0 1 Y N N 26.344 15.506 1.000 26.344 15.506 1.000 C37 L8W 37 L8W C38 C29 C 0 1 N N N 24.992 15.086 1.685 24.992 15.086 1.685 C38 L8W 38 L8W H1 H1 H 0 1 N N N 28.866 16.058 -4.838 28.866 16.058 -4.839 H1 L8W 39 L8W H4 H4 H 0 1 N N N 30.541 14.227 -0.705 30.541 14.227 -0.705 H4 L8W 40 L8W H9 H9 H 0 1 N N N 25.818 13.777 -1.687 25.818 13.777 -1.687 H9 L8W 41 L8W H10 H10 H 0 1 N N N 24.636 15.069 -1.290 24.636 15.069 -1.290 H10 L8W 42 L8W H11 H11 H 0 1 N N N 25.904 15.361 -2.529 25.904 15.361 -2.529 H11 L8W 43 L8W H13 H13 H 0 1 N N N 26.012 17.090 -1.735 26.012 17.090 -1.735 H13 L8W 44 L8W H14 H14 H 0 1 N N N 24.540 18.167 -3.458 24.540 18.167 -3.458 H14 L8W 45 L8W H15 H15 H 0 1 N N N 27.395 17.139 -6.535 27.395 17.139 -6.535 H15 L8W 46 L8W H16 H16 H 0 1 N N N 32.347 15.718 -2.652 32.347 15.718 -2.652 H16 L8W 47 L8W H17 H17 H 0 1 N N N 32.815 14.496 -1.421 32.815 14.496 -1.421 H17 L8W 48 L8W H18 H18 H 0 1 N N N 33.678 13.855 -4.136 33.678 13.855 -4.136 H18 L8W 49 L8W H24 H24 H 0 1 N N N 30.405 19.576 2.398 30.405 19.576 2.398 H24 L8W 50 L8W H25 H25 H 0 1 N N N 28.895 19.260 1.477 28.895 19.260 1.477 H25 L8W 51 L8W H26 H26 H 0 1 N N N 29.375 18.165 2.818 29.375 18.165 2.818 H26 L8W 52 L8W H27 H27 H 0 1 N N N 25.055 15.273 2.767 25.055 15.273 2.767 H27 L8W 53 L8W H28 H28 H 0 1 N N N 24.167 15.675 1.259 24.167 15.675 1.259 H28 L8W 54 L8W H29 H29 H 0 1 N N N 24.808 14.016 1.508 24.808 14.016 1.508 H29 L8W 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 L8W C10 C05 DOUB Y N 1 L8W C10 C09 SING Y N 2 L8W N12 C13 SING N N 3 L8W N12 C04 DOUB N N 4 L8W C13 C14 SING N N 5 L8W C13 C29 SING N N 6 L8W C15 C14 SING N N 7 L8W C15 N16 SING N N 8 L8W C15 O28 DOUB N N 9 L8W C17 C21 SING N N 10 L8W C17 N16 SING N N 11 L8W C17 C18 SING N N 12 L8W C17 FE SING N N 13 L8W C20 C21 DOUB N N 14 L8W C20 C19 SING N N 15 L8W C20 FE SING N N 16 L8W C21 FE SING N N 17 L8W C24 FE SING N N 18 L8W C24 C23 SING N N 19 L8W C24 C25 SING N N 20 L8W C26 FE SING N N 21 L8W C26 C25 DOUB N N 22 L8W C26 C27 SING N N 23 L8W C01 C02 SING N N 24 L8W C02 C03 SING Y N 25 L8W C02 C37 DOUB Y N 26 L8W C03 C04 SING N N 27 L8W C03 C35 DOUB Y N 28 L8W C04 C05 SING N N 29 L8W C05 C06 SING Y N 30 L8W C06 C07 DOUB Y N 31 L8W C07 C08 SING Y N 32 L8W C08 C09 DOUB Y N 33 L8W C08 CL SING N N 34 L8W C18 C19 DOUB N N 35 L8W C18 FE SING N N 36 L8W C19 FE SING N N 37 L8W FE C23 SING N N 38 L8W FE C25 SING N N 39 L8W FE C27 SING N N 40 L8W C23 C27 DOUB N N 41 L8W C29 N30 DOUB Y N 42 L8W C29 N34 SING Y N 43 L8W N30 N31 SING Y N 44 L8W N31 C32 DOUB Y N 45 L8W C32 C33 SING N N 46 L8W C32 N34 SING Y N 47 L8W N34 C35 SING N N 48 L8W C35 S36 SING Y N 49 L8W S36 C37 SING Y N 50 L8W C37 C38 SING N N 51 L8W C10 H1 SING N N 52 L8W C13 H4 SING N N 53 L8W C01 H9 SING N N 54 L8W C01 H10 SING N N 55 L8W C01 H11 SING N N 56 L8W C06 H13 SING N N 57 L8W C07 H14 SING N N 58 L8W C09 H15 SING N N 59 L8W C14 H16 SING N N 60 L8W C14 H17 SING N N 61 L8W N16 H18 SING N N 62 L8W C33 H24 SING N N 63 L8W C33 H25 SING N N 64 L8W C33 H26 SING N N 65 L8W C38 H27 SING N N 66 L8W C38 H28 SING N N 67 L8W C38 H29 SING N N 68 # # 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 L8W InChI InChI 1.03 "InChI=1S/C24H17ClN5OS.C5H.Fe/c1-13-14(2)32-24-21(13)22(16-8-10-17(25)11-9-16)27-19(23-29-28-15(3)30(23)24)12-20(31)26-18-6-4-5-7-18;1-2-4-5-3-1;/h8-11,19H,12H2,1-3H3,(H,26,31);1H;/t19-;;/m0../s1" L8W InChIKey InChI 1.03 NJZJPWNUSUAFBI-TXEPZDRESA-N L8W SMILES_CANONICAL CACTVS 3.385 "[Fe].Cc1sc2n3c(C)nnc3[C@H](CC(=O)NC4C=CC=C4)N=C(c5ccc(Cl)cc5)c2c1C.C6C=CC=C6" L8W SMILES CACTVS 3.385 "[Fe].Cc1sc2n3c(C)nnc3[CH](CC(=O)NC4C=CC=C4)N=C(c5ccc(Cl)cc5)c2c1C.C6C=CC=C6" L8W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NC45C6=C7[Fe]6489123(C7=C85)C4=C9[C]1C2=C34)c1ccc(cc1)Cl)C" L8W SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NC45C6=C7[Fe]6489123(C7=C85)C4=C9[C]1C2=C34)c1ccc(cc1)Cl)C" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L8W "Create component" 2019-07-30 EBI L8W "Create component" 2019-08-02 EBI L8W "Initial release" 2019-08-14 RCSB ##