data_FCF # _chem_comp.id FCF _chem_comp.name "3-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-24 _chem_comp.pdbx_modified_date 2011-06-04 _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 346.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FCF _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 3FCF _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 FCF O40 O40 O 0 1 N N N -11.894 -7.536 -1.442 -8.991 -1.643 0.134 O40 FCF 1 FCF C38 C38 C 0 1 N N N -12.415 -7.375 -2.766 -7.684 -1.701 0.451 C38 FCF 2 FCF O39 O39 O 0 1 N N N -12.631 -8.361 -3.507 -7.251 -2.652 1.070 O39 FCF 3 FCF C5 C5 C 0 1 Y N N -12.720 -5.992 -3.272 -6.776 -0.608 0.047 C5 FCF 4 FCF C6 C6 C 0 1 Y N N -13.078 -5.790 -4.608 -7.273 0.490 -0.660 C6 FCF 5 FCF C1 C1 C 0 1 Y N N -13.365 -4.507 -5.076 -6.427 1.513 -1.039 C1 FCF 6 FCF C4 C4 C 0 1 Y N N -12.652 -4.901 -2.402 -5.422 -0.666 0.374 C4 FCF 7 FCF C3 C3 C 0 1 Y N N -12.936 -3.616 -2.866 -4.574 0.370 -0.011 C3 FCF 8 FCF C2 C2 C 0 1 Y N N -13.293 -3.422 -4.204 -5.084 1.459 -0.723 C2 FCF 9 FCF C17 C17 C 0 1 N N N -12.857 -2.472 -1.926 -3.138 0.316 0.331 C17 FCF 10 FCF N18 N18 N 0 1 N N N -13.200 -1.308 -2.273 -2.352 1.278 -0.027 N18 FCF 11 FCF O21 O21 O 0 1 N N N -13.121 -0.282 -1.388 -0.975 1.227 0.301 O21 FCF 12 FCF C22 C22 C 0 1 N N N -13.468 1.045 -1.790 -0.226 2.355 -0.156 C22 FCF 13 FCF C23 C23 C 0 1 N N N -14.977 1.246 -1.666 1.239 2.194 0.252 C23 FCF 14 FCF O27 O27 O 0 1 N N N -15.301 1.922 -0.447 1.801 1.067 -0.424 O27 FCF 15 FCF N31 N31 N 0 1 N N N -15.116 1.303 0.747 3.162 0.829 -0.114 N31 FCF 16 FCF C30 C30 C 0 1 N N N -15.818 1.590 1.755 3.786 -0.163 -0.662 C30 FCF 17 FCF C16 C16 C 0 1 N N N -15.566 0.879 3.027 5.201 -0.411 -0.340 C16 FCF 18 FCF N11 N11 N 0 1 N N N -14.997 -0.337 2.996 5.866 0.407 0.551 N11 FCF 19 FCF C15 C15 C 0 1 N N N -15.908 1.451 4.249 5.867 -1.456 -0.914 C15 FCF 20 FCF C14 C14 C 0 1 N N N -15.641 0.725 5.409 7.225 -1.668 -0.584 C14 FCF 21 FCF O33 O33 O 0 1 N N N -15.925 1.192 6.532 7.840 -2.592 -1.083 O33 FCF 22 FCF N13 N13 N 0 1 N N N -15.070 -0.487 5.319 7.833 -0.839 0.288 N13 FCF 23 FCF C12 C12 C 0 1 N N N -14.748 -1.013 4.127 7.159 0.182 0.847 C12 FCF 24 FCF O34 O34 O 0 1 N N N -14.213 -2.141 4.070 7.728 0.914 1.634 O34 FCF 25 FCF HO40 HO40 H 0 0 N N N -11.761 -8.460 -1.264 -9.546 -2.382 0.420 HO40 FCF 26 FCF H6 H6 H 0 1 N N N -13.133 -6.632 -5.282 -8.323 0.539 -0.911 H6 FCF 27 FCF H1 H1 H 0 1 N N N -13.642 -4.356 -6.109 -6.817 2.359 -1.585 H1 FCF 28 FCF H4 H4 H 0 1 N N N -12.379 -5.052 -1.368 -5.033 -1.510 0.924 H4 FCF 29 FCF H2 H2 H 0 1 N N N -13.514 -2.428 -4.563 -4.427 2.262 -1.022 H2 FCF 30 FCF H17 H17 H 0 1 N N N -12.498 -2.639 -0.921 -2.745 -0.526 0.881 H17 FCF 31 FCF H22 H22 H 0 1 N N N -12.950 1.769 -1.144 -0.296 2.421 -1.242 H22 FCF 32 FCF H22A H22A H 0 0 N N N -13.166 1.198 -2.837 -0.630 3.264 0.290 H22A FCF 33 FCF H23 H23 H 0 1 N N N -15.330 1.849 -2.515 1.793 3.093 -0.018 H23 FCF 34 FCF H23A H23A H 0 0 N N N -15.466 0.261 -1.664 1.301 2.039 1.330 H23A FCF 35 FCF H30 H30 H 0 1 N N N -16.590 2.342 1.690 3.270 -0.810 -1.356 H30 FCF 36 FCF HN13 HN13 H 0 0 N N N -14.882 -1.006 6.153 8.765 -0.982 0.516 HN13 FCF 37 FCF H13 H13 H 0 1 N N N -14.755 -0.745 2.116 5.399 1.148 0.965 H13 FCF 38 FCF H15 H15 H 0 1 N N N -16.366 2.428 4.297 5.363 -2.111 -1.610 H15 FCF 39 # 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 FCF O40 HO40 SING N N 1 FCF C38 O40 SING N N 2 FCF O39 C38 DOUB N N 3 FCF C5 C38 SING N N 4 FCF C5 C4 SING Y N 5 FCF C6 C5 DOUB Y N 6 FCF C6 H6 SING N N 7 FCF C1 C6 SING Y N 8 FCF C1 C2 DOUB Y N 9 FCF C1 H1 SING N N 10 FCF C4 H4 SING N N 11 FCF C3 C4 DOUB Y N 12 FCF C3 C17 SING N N 13 FCF C2 C3 SING Y N 14 FCF C2 H2 SING N N 15 FCF C17 H17 SING N N 16 FCF N18 C17 DOUB N E 17 FCF N18 O21 SING N N 18 FCF C22 O21 SING N N 19 FCF C22 C23 SING N N 20 FCF C22 H22 SING N N 21 FCF C22 H22A SING N N 22 FCF C23 O27 SING N N 23 FCF C23 H23 SING N N 24 FCF C23 H23A SING N N 25 FCF O27 N31 SING N N 26 FCF N31 C30 DOUB N E 27 FCF C30 C16 SING N N 28 FCF C30 H30 SING N N 29 FCF C16 C15 DOUB N N 30 FCF N11 C16 SING N N 31 FCF N11 C12 SING N N 32 FCF C15 C14 SING N N 33 FCF C14 O33 DOUB N N 34 FCF N13 C14 SING N N 35 FCF N13 HN13 SING N N 36 FCF C12 N13 SING N N 37 FCF O34 C12 DOUB N N 38 FCF N11 H13 SING N N 39 FCF C15 H15 SING N N 40 # 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 FCF SMILES ACDLabs 10.04 "O=C2NC(\C=N\OCCO\N=C\c1cccc(C(=O)O)c1)=CC(=O)N2" FCF SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1cccc(/C=N/OCCO\N=C\C2=CC(=O)NC(=O)N2)c1" FCF SMILES CACTVS 3.341 "OC(=O)c1cccc(C=NOCCON=CC2=CC(=O)NC(=O)N2)c1" FCF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)C(=O)O)\C=N\OCCO/N=C/C2=CC(=O)NC(=O)N2" FCF SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)C(=O)O)C=NOCCON=CC2=CC(=O)NC(=O)N2" FCF InChI InChI 1.03 "InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-5-4-24-16-8-10-2-1-3-11(6-10)14(21)22/h1-3,6-9H,4-5H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+" FCF InChIKey InChI 1.03 TUYDQQMKXSQIQG-GONBZBRSSA-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 FCF "SYSTEMATIC NAME" ACDLabs 10.04 "3-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid" FCF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(E)-2-[(2,6-dioxo-3H-pyrimidin-4-yl)methylideneamino]oxyethoxyiminomethyl]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 FCF "Create component" 2008-11-24 RCSB FCF "Modify descriptor" 2011-06-04 RCSB #