data_FC9 # _chem_comp.id FC9 _chem_comp.name "2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[({[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-4-yl]methyl}carbamothioyl)amino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H22 N6 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-03 _chem_comp.pdbx_modified_date 2015-11-06 _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 642.662 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FC9 _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 4RH2 _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 FC9 C9 C9 C 0 1 Y N N -5.577 4.224 14.788 -8.508 0.591 -1.237 C9 FC9 1 FC9 C10 C10 C 0 1 Y N N -4.228 4.311 14.405 -7.478 0.489 -0.312 C10 FC9 2 FC9 C11 C11 C 0 1 Y N N -3.456 3.226 14.826 -7.708 -0.119 0.914 C11 FC9 3 FC9 C12 C12 C 0 1 Y N N -3.972 2.160 15.575 -8.960 -0.620 1.211 C12 FC9 4 FC9 C8 C8 C 0 1 Y N N -6.128 3.171 15.537 -9.758 0.087 -0.935 C8 FC9 5 FC9 C7 C7 C 0 1 Y N N -5.325 2.097 15.960 -9.984 -0.518 0.287 C7 FC9 6 FC9 S S S 0 1 N N N -5.939 0.843 16.831 -11.580 -1.159 0.669 S FC9 7 FC9 O1 O1 O 0 1 N N N -7.370 0.956 16.736 -12.217 -1.417 -0.575 O1 FC9 8 FC9 O2 O2 O 0 1 N N N -5.409 1.012 18.154 -11.385 -2.155 1.664 O2 FC9 9 FC9 N3 N3 N 0 1 N N N -5.457 -0.542 16.184 -12.439 0.060 1.390 N3 FC9 10 FC9 N1 N1 N 0 1 Y N N -3.731 5.335 13.656 -6.207 0.999 -0.616 N1 FC9 11 FC9 N2 N2 N 0 1 Y N N -4.601 6.167 12.969 -5.870 1.582 -1.713 N2 FC9 12 FC9 N4 N4 N 0 1 Y N N -3.728 7.038 12.301 -4.632 1.929 -1.670 N4 FC9 13 FC9 C4 C4 C 0 1 Y N N -2.446 6.711 12.579 -4.117 1.564 -0.491 C4 FC9 14 FC9 C5 C5 C 0 1 Y N N -2.442 5.609 13.443 -5.118 0.969 0.200 C5 FC9 15 FC9 C1 C1 C 0 1 N N N -1.257 7.454 12.009 -2.701 1.776 -0.021 C1 FC9 16 FC9 N5 N5 N 0 1 N N N -1.441 8.882 12.195 -1.855 0.684 -0.509 N5 FC9 17 FC9 C6 C6 C 0 1 N N N -1.056 9.486 13.318 -0.541 0.664 -0.210 C6 FC9 18 FC9 S7 S7 S 0 1 N N N -0.507 8.596 14.487 0.140 1.915 0.739 S7 FC9 19 FC9 N8 N8 N 0 1 N N N -1.142 10.816 13.420 0.237 -0.342 -0.658 N8 FC9 20 FC9 C13 C13 C 0 1 Y N N -0.404 11.585 14.269 1.610 -0.317 -0.424 C13 FC9 21 FC9 C14 C14 C 0 1 Y N N -0.967 12.762 14.750 2.092 0.002 0.842 C14 FC9 22 FC9 C15 C15 C 0 1 Y N N -0.249 13.580 15.619 3.447 0.029 1.086 C15 FC9 23 FC9 C16 C16 C 0 1 Y N N 1.044 13.235 16.019 4.349 -0.265 0.059 C16 FC9 24 FC9 C17 C17 C 0 1 Y N N 1.621 12.062 15.537 3.863 -0.589 -1.226 C17 FC9 25 FC9 C18 C18 C 0 1 Y N N 0.898 11.245 14.664 2.493 -0.618 -1.456 C18 FC9 26 FC9 C3 C3 C 0 1 N N N 1.772 14.161 16.941 5.797 -0.235 0.316 C3 FC9 27 FC9 C19 C19 C 0 1 N N N 2.289 15.468 16.429 6.544 -1.430 0.438 C19 FC9 28 FC9 C20 C20 C 0 1 N N N 2.966 16.340 17.294 7.935 -1.357 0.685 C20 FC9 29 FC9 O21 O21 O 0 1 N N N 3.178 16.033 18.619 8.560 -0.167 0.807 O21 FC9 30 FC9 C22 C22 C 0 1 Y N N 2.747 14.862 19.194 7.905 1.007 0.702 C22 FC9 31 FC9 C23 C23 C 0 1 Y N N 2.013 13.853 18.379 6.519 1.033 0.450 C23 FC9 32 FC9 C24 C24 C 0 1 Y N N 1.586 12.676 18.986 5.847 2.258 0.336 C24 FC9 33 FC9 C25 C25 C 0 1 Y N N 1.848 12.465 20.340 6.540 3.425 0.463 C25 FC9 34 FC9 C26 C26 C 0 1 Y N N 2.538 13.408 21.107 7.913 3.407 0.707 C26 FC9 35 FC9 C27 C27 C 0 1 Y N N 2.985 14.603 20.540 8.592 2.206 0.836 C27 FC9 36 FC9 O3 O3 O 0 1 N N N 2.750 13.175 22.318 8.590 4.577 0.831 O3 FC9 37 FC9 C21 C21 C 0 1 N N N 3.448 17.555 16.806 8.661 -2.526 0.803 C21 FC9 38 FC9 C28 C28 C 0 1 N N N 3.256 17.905 15.469 8.018 -3.763 0.678 C28 FC9 39 FC9 C29 C29 C 0 1 N N N 2.582 17.039 14.609 6.631 -3.823 0.431 C29 FC9 40 FC9 C30 C30 C 0 1 N N N 2.101 15.824 15.090 5.909 -2.680 0.314 C30 FC9 41 FC9 O4 O4 O 0 1 N N N 3.729 19.094 15.000 8.663 -4.799 0.782 O4 FC9 42 FC9 C2 C2 C 0 1 N N N 3.011 11.651 15.935 4.807 -0.901 -2.320 C2 FC9 43 FC9 O5 O5 O 0 1 N N N 3.978 12.385 15.630 6.004 -0.879 -2.115 O5 FC9 44 FC9 O6 O6 O 0 1 N N N 3.172 10.579 16.559 4.339 -1.210 -3.545 O6 FC9 45 FC9 H1 H1 H 0 1 N N N -6.237 5.023 14.485 -8.333 1.067 -2.191 H1 FC9 46 FC9 H2 H2 H 0 1 N N N -2.409 3.208 14.561 -6.908 -0.199 1.636 H2 FC9 47 FC9 H3 H3 H 0 1 N N N -3.309 1.359 15.867 -9.140 -1.094 2.165 H3 FC9 48 FC9 H4 H4 H 0 1 N N N -7.178 3.186 15.790 -10.561 0.170 -1.653 H4 FC9 49 FC9 H5 H5 H 0 1 N N N -5.830 -1.305 16.712 -13.403 0.098 1.292 H5 FC9 50 FC9 H6 H6 H 0 1 N N N -5.783 -0.600 15.240 -11.977 0.736 1.911 H6 FC9 51 FC9 H7 H7 H 0 1 N N N -1.584 5.094 13.848 -5.062 0.551 1.194 H7 FC9 52 FC9 H8 H8 H 0 1 N N N -1.168 7.233 10.935 -2.328 2.724 -0.409 H8 FC9 53 FC9 H9 H9 H 0 1 N N N -0.341 7.132 12.527 -2.678 1.795 1.068 H9 FC9 54 FC9 H10 H10 H 0 1 N N N -1.864 9.422 11.467 -2.241 -0.025 -1.046 H10 FC9 55 FC9 H11 H11 H 0 1 N N N -1.799 11.283 12.828 -0.160 -1.082 -1.143 H11 FC9 56 FC9 H12 H12 H 0 1 N N N -1.965 13.043 14.448 1.398 0.230 1.639 H12 FC9 57 FC9 H13 H13 H 0 1 N N N -0.697 14.491 15.988 3.814 0.278 2.071 H13 FC9 58 FC9 H14 H14 H 0 1 N N N 1.348 10.338 14.288 2.115 -0.869 -2.436 H14 FC9 59 FC9 H15 H15 H 0 1 N N N 1.055 11.930 18.413 4.784 2.276 0.147 H15 FC9 60 FC9 H16 H16 H 0 1 N N N 1.510 11.552 20.806 6.022 4.369 0.375 H16 FC9 61 FC9 H17 H17 H 0 1 N N N 3.514 15.325 21.145 9.655 2.202 1.024 H17 FC9 62 FC9 H19 H19 H 0 1 N N N 3.973 18.229 17.467 9.724 -2.486 0.992 H19 FC9 63 FC9 H20 H20 H 0 1 N N N 2.434 17.309 13.574 6.142 -4.781 0.335 H20 FC9 64 FC9 H21 H21 H 0 1 N N N 1.579 15.152 14.424 4.846 -2.730 0.125 H21 FC9 65 FC9 H23 H23 H 0 1 N N N 4.097 10.451 16.736 4.995 -1.407 -4.228 H23 FC9 66 FC9 H18 H18 H 0 1 N N N 3.225 13.902 22.702 8.631 4.913 1.737 H18 FC9 67 # 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 FC9 C1 N5 SING N N 1 FC9 C1 C4 SING N N 2 FC9 N5 C6 SING N N 3 FC9 N4 C4 SING Y N 4 FC9 N4 N2 DOUB Y N 5 FC9 C4 C5 DOUB Y N 6 FC9 N2 N1 SING Y N 7 FC9 C6 N8 SING N N 8 FC9 C6 S7 DOUB N N 9 FC9 N8 C13 SING N N 10 FC9 C5 N1 SING Y N 11 FC9 N1 C10 SING N N 12 FC9 C13 C18 DOUB Y N 13 FC9 C13 C14 SING Y N 14 FC9 C10 C9 DOUB Y N 15 FC9 C10 C11 SING Y N 16 FC9 C29 C30 DOUB N N 17 FC9 C29 C28 SING N N 18 FC9 C18 C17 SING Y N 19 FC9 C14 C15 DOUB Y N 20 FC9 C9 C8 SING Y N 21 FC9 C11 C12 DOUB Y N 22 FC9 O4 C28 DOUB N N 23 FC9 C30 C19 SING N N 24 FC9 C28 C21 SING N N 25 FC9 C8 C7 DOUB Y N 26 FC9 C17 C2 SING N N 27 FC9 C17 C16 DOUB Y N 28 FC9 C12 C7 SING Y N 29 FC9 C15 C16 SING Y N 30 FC9 O5 C2 DOUB N N 31 FC9 C2 O6 SING N N 32 FC9 C7 S SING N N 33 FC9 C16 C3 SING N N 34 FC9 N3 S SING N N 35 FC9 C19 C3 DOUB N N 36 FC9 C19 C20 SING N N 37 FC9 O1 S DOUB N N 38 FC9 C21 C20 DOUB N N 39 FC9 S O2 DOUB N N 40 FC9 C3 C23 SING N N 41 FC9 C20 O21 SING N N 42 FC9 C23 C24 SING Y N 43 FC9 C23 C22 DOUB Y N 44 FC9 O21 C22 SING N N 45 FC9 C24 C25 DOUB Y N 46 FC9 C22 C27 SING Y N 47 FC9 C25 C26 SING Y N 48 FC9 C27 C26 DOUB Y N 49 FC9 C26 O3 SING N N 50 FC9 C9 H1 SING N N 51 FC9 C11 H2 SING N N 52 FC9 C12 H3 SING N N 53 FC9 C8 H4 SING N N 54 FC9 N3 H5 SING N N 55 FC9 N3 H6 SING N N 56 FC9 C5 H7 SING N N 57 FC9 C1 H8 SING N N 58 FC9 C1 H9 SING N N 59 FC9 N5 H10 SING N N 60 FC9 N8 H11 SING N N 61 FC9 C14 H12 SING N N 62 FC9 C15 H13 SING N N 63 FC9 C18 H14 SING N N 64 FC9 C24 H15 SING N N 65 FC9 C25 H16 SING N N 66 FC9 C27 H17 SING N N 67 FC9 C21 H19 SING N N 68 FC9 C29 H20 SING N N 69 FC9 C30 H21 SING N N 70 FC9 O6 H23 SING N N 71 FC9 O3 H18 SING N N 72 # 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 FC9 SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccc(cc1)n2nnc(c2)CNC(=S)Nc6ccc(C=3c5c(OC=4C=3C=CC(=O)C=4)cc(O)cc5)c(C(=O)O)c6" FC9 InChI InChI 1.03 "InChI=1S/C30H22N6O7S2/c31-45(41,42)21-6-2-18(3-7-21)36-15-17(34-35-36)14-32-30(44)33-16-1-8-22(25(11-16)29(39)40)28-23-9-4-19(37)12-26(23)43-27-13-20(38)5-10-24(27)28/h1-13,15,37H,14H2,(H,39,40)(H2,31,41,42)(H2,32,33,44)" FC9 InChIKey InChI 1.03 YKWZALQMWYUDGJ-UHFFFAOYSA-N FC9 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)n2cc(CNC(=S)Nc3ccc(c(c3)C(O)=O)C4=C5C=CC(=O)C=C5Oc6cc(O)ccc46)nn2" FC9 SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)n2cc(CNC(=S)Nc3ccc(c(c3)C(O)=O)C4=C5C=CC(=O)C=C5Oc6cc(O)ccc46)nn2" FC9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1n2cc(nn2)CNC(=S)Nc3ccc(c(c3)C(=O)O)C4=C5C=CC(=O)C=C5Oc6c4ccc(c6)O)S(=O)(=O)N" FC9 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1n2cc(nn2)CNC(=S)Nc3ccc(c(c3)C(=O)O)C4=C5C=CC(=O)C=C5Oc6c4ccc(c6)O)S(=O)(=O)N" # 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 FC9 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[({[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-4-yl]methyl}carbamothioyl)amino]benzoic acid" FC9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)-5-[[1-(4-sulfamoylphenyl)-1,2,3-triazol-4-yl]methylcarbamothioylamino]benzoic 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 FC9 "Create component" 2014-10-03 RCSB FC9 "Initial release" 2015-11-11 RCSB #