data_FFS # _chem_comp.id FFS _chem_comp.name "N~2~-(3-chlorophenyl)-N~4~-[(furan-2-yl)methyl]quinazoline-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 Cl N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-28 _chem_comp.pdbx_modified_date 2019-02-01 _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 350.802 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FFS _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 6CUO _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 FFS N1 N1 N 0 1 Y N N 34.920 29.544 22.123 -0.728 0.791 0.153 N1 FFS 1 FFS N3 N2 N 0 1 Y N N 35.351 27.627 20.620 1.187 -0.509 0.386 N3 FFS 2 FFS C4 C1 C 0 1 Y N N 32.511 30.065 20.498 2.767 1.699 0.266 C4 FFS 3 FFS C5 C2 C 0 1 Y N N 34.606 28.676 21.054 0.592 0.662 0.268 C5 FFS 4 FFS C6 C3 C 0 1 Y N N 36.096 29.309 22.744 -1.527 -0.265 0.151 C6 FFS 5 FFS C7 C4 C 0 1 N N N 35.523 31.220 24.200 -3.476 1.221 -0.095 C7 FFS 6 FFS C8 C5 C 0 1 Y N N 34.589 30.791 25.274 -4.975 1.107 -0.209 C8 FFS 7 FFS C10 C6 C 0 1 Y N N 33.440 30.329 27.140 -7.137 0.983 0.258 C10 FFS 8 FFS C13 C7 C 0 1 Y N N 38.228 27.970 22.972 -1.714 -2.717 0.282 C13 FFS 9 FFS C15 C8 C 0 1 Y N N 38.564 26.116 21.454 0.284 -4.019 0.523 C15 FFS 10 FFS C17 C9 C 0 1 Y N N 36.548 27.427 21.286 0.465 -1.640 0.394 C17 FFS 11 FFS N N3 N 0 1 N N N 33.455 29.016 20.337 1.373 1.805 0.264 N FFS 12 FFS C C10 C 0 1 Y N N 30.827 31.343 19.399 4.764 0.553 -0.405 C FFS 13 FFS O O1 O 0 1 Y N N 33.459 30.105 24.899 -5.667 0.977 -1.353 O FFS 14 FFS C1 C11 C 0 1 Y N N 30.729 32.244 20.441 5.527 1.497 0.261 C1 FFS 15 FFS C11 C12 C 0 1 Y N N 34.630 30.955 26.628 -5.845 1.111 0.816 C11 FFS 16 FFS C12 C13 C 0 1 Y N N 36.986 28.235 22.357 -0.943 -1.551 0.275 C12 FFS 17 FFS C14 C14 C 0 1 Y N N 39.004 26.932 22.530 -1.099 -3.929 0.405 C14 FFS 18 FFS C16 C15 C 0 1 Y N N 37.364 26.346 20.837 1.064 -2.901 0.517 C16 FFS 19 FFS C18 C16 C 0 1 Y N N 31.674 30.263 19.389 3.386 0.651 -0.404 C18 FFS 20 FFS C2 C17 C 0 1 Y N N 31.549 32.033 21.544 4.913 2.537 0.932 C2 FFS 21 FFS C3 C18 C 0 1 Y N N 32.434 30.965 21.586 3.536 2.644 0.932 C3 FFS 22 FFS C9 C19 C 0 1 Y N N 32.769 29.831 26.058 -6.979 0.904 -1.076 C9 FFS 23 FFS N2 N4 N 0 1 N N N 36.440 30.156 23.787 -2.893 -0.117 0.032 N2 FFS 24 FFS CL CL1 CL 0 0 N N N 29.832 31.608 18.004 5.540 -0.752 -1.248 CL FFS 25 FFS H1 H1 H 0 1 N N N 36.115 32.071 24.568 -3.080 1.708 -0.986 H1 FFS 26 FFS H2 H2 H 0 1 N N N 34.933 31.534 23.326 -3.223 1.812 0.785 H2 FFS 27 FFS H3 H3 H 0 1 N N N 33.137 30.265 28.175 -8.071 0.951 0.799 H3 FFS 28 FFS H4 H4 H 0 1 N N N 38.567 28.586 23.792 -2.789 -2.660 0.192 H4 FFS 29 FFS H5 H5 H 0 1 N N N 39.187 25.300 21.117 0.748 -4.990 0.619 H5 FFS 30 FFS H6 H6 H 0 1 N N N 33.260 28.408 19.568 0.953 2.679 0.259 H6 FFS 31 FFS H7 H7 H 0 1 N N N 30.044 33.078 20.401 6.604 1.418 0.259 H7 FFS 32 FFS H8 H8 H 0 1 N N N 35.399 31.453 27.199 -5.602 1.196 1.865 H8 FFS 33 FFS H9 H9 H 0 1 N N N 39.955 26.733 23.002 -1.694 -4.830 0.412 H9 FFS 34 FFS H10 H10 H 0 1 N N N 37.039 25.718 20.021 2.137 -2.986 0.609 H10 FFS 35 FFS H11 H11 H 0 1 N N N 31.696 29.583 18.550 2.791 -0.086 -0.923 H11 FFS 36 FFS H12 H12 H 0 1 N N N 31.496 32.712 22.382 5.510 3.272 1.451 H12 FFS 37 FFS H13 H13 H 0 1 N N N 33.065 30.821 22.451 3.057 3.463 1.449 H13 FFS 38 FFS H14 H14 H 0 1 N N N 31.831 29.298 26.106 -7.773 0.796 -1.800 H14 FFS 39 FFS H15 H15 H 0 1 N N N 36.592 29.579 24.589 -3.467 -0.899 0.031 H15 FFS 40 # 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 FFS CL C SING N N 1 FFS C18 C DOUB Y N 2 FFS C18 C4 SING Y N 3 FFS C C1 SING Y N 4 FFS N C4 SING N N 5 FFS N C5 SING N N 6 FFS C1 C2 DOUB Y N 7 FFS C4 C3 DOUB Y N 8 FFS N3 C5 DOUB Y N 9 FFS N3 C17 SING Y N 10 FFS C16 C17 DOUB Y N 11 FFS C16 C15 SING Y N 12 FFS C5 N1 SING Y N 13 FFS C17 C12 SING Y N 14 FFS C15 C14 DOUB Y N 15 FFS C2 C3 SING Y N 16 FFS N1 C6 DOUB Y N 17 FFS C12 C6 SING Y N 18 FFS C12 C13 DOUB Y N 19 FFS C14 C13 SING Y N 20 FFS C6 N2 SING N N 21 FFS N2 C7 SING N N 22 FFS C7 C8 SING N N 23 FFS O C8 SING Y N 24 FFS O C9 SING Y N 25 FFS C8 C11 DOUB Y N 26 FFS C9 C10 DOUB Y N 27 FFS C11 C10 SING Y N 28 FFS C7 H1 SING N N 29 FFS C7 H2 SING N N 30 FFS C10 H3 SING N N 31 FFS C13 H4 SING N N 32 FFS C15 H5 SING N N 33 FFS N H6 SING N N 34 FFS C1 H7 SING N N 35 FFS C11 H8 SING N N 36 FFS C14 H9 SING N N 37 FFS C16 H10 SING N N 38 FFS C18 H11 SING N N 39 FFS C2 H12 SING N N 40 FFS C3 H13 SING N N 41 FFS C9 H14 SING N N 42 FFS N2 H15 SING N N 43 # 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 FFS SMILES ACDLabs 12.01 "n2c(NCc1ccco1)c4ccccc4nc2Nc3cccc(c3)Cl" FFS InChI InChI 1.03 "InChI=1S/C19H15ClN4O/c20-13-5-3-6-14(11-13)22-19-23-17-9-2-1-8-16(17)18(24-19)21-12-15-7-4-10-25-15/h1-11H,12H2,(H2,21,22,23,24)" FFS InChIKey InChI 1.03 KLRNKMZSARWWTH-UHFFFAOYSA-N FFS SMILES_CANONICAL CACTVS 3.385 "Clc1cccc(Nc2nc(NCc3occc3)c4ccccc4n2)c1" FFS SMILES CACTVS 3.385 "Clc1cccc(Nc2nc(NCc3occc3)c4ccccc4n2)c1" FFS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(nc(n2)Nc3cccc(c3)Cl)NCc4ccco4" FFS SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(nc(n2)Nc3cccc(c3)Cl)NCc4ccco4" # 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 FFS "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-(3-chlorophenyl)-N~4~-[(furan-2-yl)methyl]quinazoline-2,4-diamine" FFS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}2-(3-chlorophenyl)-~{N}4-(furan-2-ylmethyl)quinazoline-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FFS "Create component" 2018-03-28 RCSB FFS "Initial release" 2019-02-06 RCSB #