data_FV9 # _chem_comp.id FV9 _chem_comp.name "{[(2-{3-[(4-fluorobenzene-1-carbonyl)amino]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 F N4 O7 P2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-16 _chem_comp.pdbx_modified_date 2018-08-31 _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 538.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FV9 _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 6C57 _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 FV9 OBD O1 O 0 1 N N N -50.856 25.142 -60.639 6.543 1.866 1.195 OBD FV9 1 FV9 PBB P1 P 0 1 N N N -51.680 23.774 -60.190 5.971 0.379 0.964 PBB FV9 2 FV9 OBE O2 O 0 1 N N N -50.891 22.436 -60.883 6.778 -0.305 -0.072 OBE FV9 3 FV9 OBC O3 O 0 1 N N N -51.888 23.654 -58.700 6.056 -0.449 2.342 OBC FV9 4 FV9 CAB C1 C 0 1 N N N -53.226 24.045 -61.123 4.235 0.473 0.418 CAB FV9 5 FV9 PBF P2 P 0 1 N N N -54.495 22.671 -60.450 4.139 1.411 -1.143 PBF FV9 6 FV9 OBH O4 O 0 1 N N N -56.014 23.183 -60.870 4.710 2.898 -0.911 OBH FV9 7 FV9 OBI O5 O 0 1 N N N -54.432 22.596 -58.794 5.016 0.668 -2.270 OBI FV9 8 FV9 OBG O6 O 0 1 N N N -54.174 21.304 -60.998 2.729 1.487 -1.586 OBG FV9 9 FV9 NAA N1 N 0 1 N N N -53.554 25.549 -61.124 3.714 -0.880 0.207 NAA FV9 10 FV9 C4 C2 C 0 1 Y N N -53.936 26.287 -60.045 2.351 -1.087 0.095 C4 FV9 11 FV9 N3 N2 N 0 1 Y N N -54.883 25.782 -59.273 1.510 -0.070 0.170 N3 FV9 12 FV9 C5 C3 C 0 1 Y N N -53.420 27.519 -59.751 1.836 -2.395 -0.109 C5 FV9 13 FV9 CAI C4 C 0 1 Y N N -52.465 28.230 -60.408 2.523 -3.666 -0.233 CAI FV9 14 FV9 CAJ C5 C 0 1 Y N N -52.129 29.432 -59.873 1.734 -4.707 -0.419 CAJ FV9 15 FV9 SAK S1 S 0 1 Y N N -53.054 29.719 -58.461 0.047 -4.230 -0.463 SAK FV9 16 FV9 C6 C6 C 0 1 Y N N -53.899 28.175 -58.628 0.449 -2.537 -0.216 C6 FV9 17 FV9 N1 N3 N 0 1 Y N N -54.865 27.624 -57.843 -0.327 -1.452 -0.122 N1 FV9 18 FV9 C2 C7 C 0 1 Y N N -55.368 26.434 -58.222 0.198 -0.254 0.063 C2 FV9 19 FV9 CAL C8 C 0 1 Y N N -56.314 25.677 -57.578 -0.703 0.920 0.154 CAL FV9 20 FV9 CAQ C9 C 0 1 Y N N -55.804 25.040 -56.496 -2.082 0.752 0.045 CAQ FV9 21 FV9 CAM C10 C 0 1 Y N N -57.632 25.432 -58.006 -0.174 2.194 0.355 CAM FV9 22 FV9 CAN C11 C 0 1 Y N N -58.453 24.572 -57.271 -1.015 3.286 0.440 CAN FV9 23 FV9 CAO C12 C 0 1 Y N N -57.934 23.947 -56.145 -2.382 3.121 0.326 CAO FV9 24 FV9 CAP C13 C 0 1 Y N N -56.591 24.163 -55.785 -2.919 1.854 0.131 CAP FV9 25 FV9 NAR N4 N 0 1 N N N -55.918 23.726 -54.740 -4.304 1.691 0.022 NAR FV9 26 FV9 CAS C14 C 0 1 N N N -54.803 22.944 -54.873 -4.890 0.571 0.492 CAS FV9 27 FV9 OAU O7 O 0 1 N N N -54.377 22.448 -55.921 -4.230 -0.253 1.095 OAU FV9 28 FV9 CAT C15 C 0 1 Y N N -54.082 22.888 -53.694 -6.333 0.345 0.273 CAT FV9 29 FV9 CAV C16 C 0 1 Y N N -54.690 22.593 -52.480 -6.942 -0.814 0.759 CAV FV9 30 FV9 CAW C17 C 0 1 Y N N -53.978 22.618 -51.294 -8.289 -1.019 0.553 CAW FV9 31 FV9 CAX C18 C 0 1 Y N N -52.639 22.946 -51.321 -9.039 -0.078 -0.135 CAX FV9 32 FV9 FBA F1 F 0 1 N N N -52.037 22.935 -50.257 -10.360 -0.284 -0.334 FBA FV9 33 FV9 CAY C19 C 0 1 Y N N -52.012 23.261 -52.533 -8.440 1.075 -0.619 CAY FV9 34 FV9 CAZ C20 C 0 1 Y N N -52.738 23.250 -53.718 -7.094 1.293 -0.414 CAZ FV9 35 FV9 H1 H1 H 0 1 N N N -50.118 24.902 -61.187 7.464 1.892 1.488 H1 FV9 36 FV9 H2 H2 H 0 1 N N N -51.532 22.827 -58.396 5.550 -0.059 3.068 H2 FV9 37 FV9 H3 H3 H 0 1 N N N -53.008 23.732 -62.155 3.641 0.976 1.181 H3 FV9 38 FV9 H4 H4 H 0 1 N N N -56.439 22.517 -61.397 5.632 2.924 -0.619 H4 FV9 39 FV9 H5 H5 H 0 1 N N N -54.208 21.713 -58.525 5.011 1.112 -3.129 H5 FV9 40 FV9 H6 H6 H 0 1 N N N -52.729 25.997 -61.469 4.326 -1.631 0.147 H6 FV9 41 FV9 H7 H7 H 0 1 N N N -51.998 27.858 -61.308 3.598 -3.754 -0.177 H7 FV9 42 FV9 H8 H8 H 0 1 N N N -51.389 30.106 -60.278 2.083 -5.722 -0.531 H8 FV9 43 FV9 H9 H9 H 0 1 N N N -54.783 25.220 -56.193 -2.497 -0.233 -0.107 H9 FV9 44 FV9 H10 H10 H 0 1 N N N -58.008 25.907 -58.900 0.894 2.326 0.444 H10 FV9 45 FV9 H11 H11 H 0 1 N N N -59.475 24.396 -57.574 -0.602 4.271 0.597 H11 FV9 46 FV9 H12 H12 H 0 1 N N N -58.558 23.298 -55.548 -3.035 3.978 0.393 H12 FV9 47 FV9 H13 H13 H 0 1 N N N -56.231 23.973 -53.823 -4.843 2.383 -0.391 H13 FV9 48 FV9 H14 H14 H 0 1 N N N -55.740 22.339 -52.462 -6.358 -1.548 1.295 H14 FV9 49 FV9 H15 H15 H 0 1 N N N -54.465 22.384 -50.359 -8.761 -1.915 0.928 H15 FV9 50 FV9 H16 H16 H 0 1 N N N -50.962 23.513 -52.547 -9.029 1.805 -1.154 H16 FV9 51 FV9 H17 H17 H 0 1 N N N -52.263 23.520 -54.650 -6.629 2.193 -0.788 H17 FV9 52 # 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 FV9 NAA CAB SING N N 1 FV9 NAA C4 SING N N 2 FV9 CAB PBF SING N N 3 FV9 CAB PBB SING N N 4 FV9 OBG PBF DOUB N N 5 FV9 OBE PBB DOUB N N 6 FV9 OBH PBF SING N N 7 FV9 OBD PBB SING N N 8 FV9 PBF OBI SING N N 9 FV9 CAI CAJ DOUB Y N 10 FV9 CAI C5 SING Y N 11 FV9 PBB OBC SING N N 12 FV9 C4 C5 DOUB Y N 13 FV9 C4 N3 SING Y N 14 FV9 CAJ SAK SING Y N 15 FV9 C5 C6 SING Y N 16 FV9 N3 C2 DOUB Y N 17 FV9 C6 SAK SING Y N 18 FV9 C6 N1 DOUB Y N 19 FV9 C2 N1 SING Y N 20 FV9 C2 CAL SING N N 21 FV9 CAM CAL DOUB Y N 22 FV9 CAM CAN SING Y N 23 FV9 CAL CAQ SING Y N 24 FV9 CAN CAO DOUB Y N 25 FV9 CAQ CAP DOUB Y N 26 FV9 CAO CAP SING Y N 27 FV9 OAU CAS DOUB N N 28 FV9 CAP NAR SING N N 29 FV9 CAS NAR SING N N 30 FV9 CAS CAT SING N N 31 FV9 CAZ CAT DOUB Y N 32 FV9 CAZ CAY SING Y N 33 FV9 CAT CAV SING Y N 34 FV9 CAY CAX DOUB Y N 35 FV9 CAV CAW DOUB Y N 36 FV9 CAX CAW SING Y N 37 FV9 CAX FBA SING N N 38 FV9 OBD H1 SING N N 39 FV9 OBC H2 SING N N 40 FV9 CAB H3 SING N N 41 FV9 OBH H4 SING N N 42 FV9 OBI H5 SING N N 43 FV9 NAA H6 SING N N 44 FV9 CAI H7 SING N N 45 FV9 CAJ H8 SING N N 46 FV9 CAQ H9 SING N N 47 FV9 CAM H10 SING N N 48 FV9 CAN H11 SING N N 49 FV9 CAO H12 SING N N 50 FV9 NAR H13 SING N N 51 FV9 CAV H14 SING N N 52 FV9 CAW H15 SING N N 53 FV9 CAY H16 SING N N 54 FV9 CAZ H17 SING N N 55 # 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 FV9 SMILES ACDLabs 12.01 "OP(O)(=O)C(P(O)(O)=O)Nc2c1c(scc1)nc(n2)c3cc(ccc3)NC(c4ccc(F)cc4)=O" FV9 InChI InChI 1.03 "InChI=1S/C20H17FN4O7P2S/c21-13-6-4-11(5-7-13)18(26)22-14-3-1-2-12(10-14)16-23-17(15-8-9-35-19(15)24-16)25-20(33(27,28)29)34(30,31)32/h1-10,20H,(H,22,26)(H,23,24,25)(H2,27,28,29)(H2,30,31,32)" FV9 InChIKey InChI 1.03 LIRGVHIAOLGZJX-UHFFFAOYSA-N FV9 SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)C(Nc1nc(nc2sccc12)c3cccc(NC(=O)c4ccc(F)cc4)c3)[P](O)(O)=O" FV9 SMILES CACTVS 3.385 "O[P](O)(=O)C(Nc1nc(nc2sccc12)c3cccc(NC(=O)c4ccc(F)cc4)c3)[P](O)(O)=O" FV9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=O)c2ccc(cc2)F)c3nc(c4ccsc4n3)NC(P(=O)(O)O)P(=O)(O)O" FV9 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=O)c2ccc(cc2)F)c3nc(c4ccsc4n3)NC(P(=O)(O)O)P(=O)(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 FV9 "SYSTEMATIC NAME" ACDLabs 12.01 "{[(2-{3-[(4-fluorobenzene-1-carbonyl)amino]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)" FV9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[[2-[3-[(4-fluorophenyl)carbonylamino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphono-methyl]phosphonic 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 FV9 "Create component" 2018-01-16 RCSB FV9 "Initial release" 2018-09-05 RCSB #