data_PFP # _chem_comp.id PFP _chem_comp.name "2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YLAMINO]-ETHANOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-04-29 _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 391.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PFP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2BR1 _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 PFP CAB CAB C 0 1 N N N 18.962 -8.007 12.918 5.224 -0.610 -0.772 CAB PFP 1 PFP OAS OAS O 0 1 N N N 17.631 -7.667 12.568 4.691 0.600 -0.232 OAS PFP 2 PFP CAV CAV C 0 1 Y N N 17.608 -6.409 11.928 3.338 0.469 -0.235 CAV PFP 3 PFP CAG CAG C 0 1 Y N N 18.394 -5.338 12.425 2.541 1.502 0.239 CAG PFP 4 PFP CAK CAK C 0 1 Y N N 18.321 -4.044 11.795 1.169 1.373 0.238 CAK PFP 5 PFP CAF CAF C 0 1 Y N N 16.745 -6.196 10.844 2.756 -0.697 -0.712 CAF PFP 6 PFP CAJ CAJ C 0 1 Y N N 16.677 -4.925 10.220 1.384 -0.835 -0.711 CAJ PFP 7 PFP CAX CAX C 0 1 Y N N 17.481 -3.855 10.678 0.580 0.202 -0.240 CAX PFP 8 PFP CBA CBA C 0 1 Y N N 17.331 -2.495 10.054 -0.892 0.060 -0.243 CBA PFP 9 PFP CBC CBC C 0 1 Y N N 16.197 -1.806 9.929 -1.774 -0.011 -1.415 CBC PFP 10 PFP CAY CAY C 0 1 Y N N 14.922 -1.956 10.467 -1.589 0.022 -2.803 CAY PFP 11 PFP NAQ NAQ N 0 1 N N N 14.619 -3.008 11.212 -0.323 0.143 -3.347 NAQ PFP 12 PFP CAN CAN C 0 1 N N N 13.203 -3.255 11.601 -0.150 0.176 -4.802 CAN PFP 13 PFP CAM CAM C 0 1 N N N 12.524 -2.381 12.731 1.336 0.314 -5.136 CAM PFP 14 PFP OAC OAC O 0 1 N N N 12.104 -0.984 12.445 2.051 -0.798 -4.596 OAC PFP 15 PFP NAO NAO N 0 1 Y N N 13.985 -1.033 10.209 -2.662 -0.065 -3.586 NAO PFP 16 PFP CAL CAL C 0 1 Y N N 14.279 0.038 9.470 -3.870 -0.181 -3.067 CAL PFP 17 PFP NAP NAP N 0 1 Y N N 15.523 0.207 8.964 -4.088 -0.216 -1.770 NAP PFP 18 PFP CBB CBB C 0 1 Y N N 16.479 -0.701 9.189 -3.078 -0.135 -0.907 CBB PFP 19 PFP OAT OAT O 0 1 Y N N 17.714 -0.739 8.838 -2.996 -0.144 0.434 OAT PFP 20 PFP CAZ CAZ C 0 1 Y N N 18.267 -1.818 9.274 -1.716 -0.033 0.845 CAZ PFP 21 PFP CAW CAW C 0 1 Y N N 19.582 -2.157 9.070 -1.273 -0.010 2.251 CAW PFP 22 PFP CAH CAH C 0 1 Y N N 20.451 -1.211 8.510 -1.926 0.806 3.179 CAH PFP 23 PFP CAD CAD C 0 1 Y N N 21.770 -1.537 8.265 -1.509 0.824 4.492 CAD PFP 24 PFP CAU CAU C 0 1 Y N N 22.232 -2.804 8.544 -0.441 0.032 4.895 CAU PFP 25 PFP OAR OAR O 0 1 N N N 23.529 -3.118 8.300 -0.034 0.053 6.190 OAR PFP 26 PFP CAA CAA C 0 1 N N N 24.529 -2.049 8.177 1.066 -0.851 6.292 CAA PFP 27 PFP CAE CAE C 0 1 Y N N 21.361 -3.767 9.080 0.213 -0.776 3.976 CAE PFP 28 PFP CAI CAI C 0 1 Y N N 20.029 -3.440 9.321 -0.199 -0.804 2.661 CAI PFP 29 PFP HAB1 1HAB H 0 0 N N N 18.980 -9.001 13.424 6.312 -0.551 -0.790 HAB1 PFP 30 PFP HAB2 2HAB H 0 0 N N N 19.448 -7.215 13.535 4.915 -1.451 -0.152 HAB2 PFP 31 PFP HAB3 3HAB H 0 0 N N N 19.647 -7.972 12.039 4.851 -0.750 -1.787 HAB3 PFP 32 PFP HAG HAG H 0 1 N N N 19.059 -5.495 13.291 2.998 2.408 0.610 HAG PFP 33 PFP HAK HAK H 0 1 N N N 18.920 -3.204 12.185 0.550 2.178 0.607 HAK PFP 34 PFP HAF HAF H 0 1 N N N 16.115 -7.023 10.474 3.379 -1.498 -1.080 HAF PFP 35 PFP HAJ HAJ H 0 1 N N N 15.991 -4.769 9.370 0.932 -1.743 -1.082 HAJ PFP 36 PFP HAQ HAQ H 0 1 N N N 15.353 -3.647 11.518 0.450 0.206 -2.765 HAQ PFP 37 PFP HAN1 1HAN H 0 0 N N N 13.097 -4.330 11.877 -0.535 -0.747 -5.234 HAN1 PFP 38 PFP HAN2 2HAN H 0 0 N N N 12.571 -3.196 10.684 -0.696 1.025 -5.213 HAN2 PFP 39 PFP HAM1 1HAM H 0 0 N N N 13.198 -2.370 13.619 1.464 0.339 -6.218 HAM1 PFP 40 PFP HAM2 2HAM H 0 0 N N N 11.643 -2.939 13.125 1.721 1.238 -4.703 HAM2 PFP 41 PFP HAC HAC H 0 1 N N N 11.696 -0.459 13.124 2.981 -0.672 -4.829 HAC PFP 42 PFP HAL HAL H 0 1 N N N 13.501 0.793 9.269 -4.716 -0.250 -3.736 HAL PFP 43 PFP HAH HAH H 0 1 N N N 20.080 -0.202 8.264 -2.757 1.422 2.867 HAH PFP 44 PFP HAD HAD H 0 1 N N N 22.455 -0.781 7.845 -2.013 1.455 5.209 HAD PFP 45 PFP HAA1 1HAA H 0 0 N N N 25.595 -2.307 7.977 1.429 -0.868 7.319 HAA1 PFP 46 PFP HAA2 2HAA H 0 0 N N N 24.485 -1.416 9.094 0.742 -1.852 6.004 HAA2 PFP 47 PFP HAA3 3HAA H 0 0 N N N 24.186 -1.332 7.395 1.868 -0.525 5.629 HAA3 PFP 48 PFP HAE HAE H 0 1 N N N 21.731 -4.780 9.309 1.044 -1.389 4.293 HAE PFP 49 PFP HAI HAI H 0 1 N N N 19.333 -4.202 9.711 0.308 -1.437 1.948 HAI PFP 50 # 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 PFP CAB OAS SING N N 1 PFP CAB HAB1 SING N N 2 PFP CAB HAB2 SING N N 3 PFP CAB HAB3 SING N N 4 PFP OAS CAV SING N N 5 PFP CAV CAG DOUB Y N 6 PFP CAV CAF SING Y N 7 PFP CAG CAK SING Y N 8 PFP CAG HAG SING N N 9 PFP CAK CAX DOUB Y N 10 PFP CAK HAK SING N N 11 PFP CAF CAJ DOUB Y N 12 PFP CAF HAF SING N N 13 PFP CAJ CAX SING Y N 14 PFP CAJ HAJ SING N N 15 PFP CAX CBA SING Y N 16 PFP CBA CBC SING Y N 17 PFP CBA CAZ DOUB Y N 18 PFP CBC CAY DOUB Y N 19 PFP CBC CBB SING Y N 20 PFP CAY NAQ SING N N 21 PFP CAY NAO SING Y N 22 PFP NAQ CAN SING N N 23 PFP NAQ HAQ SING N N 24 PFP CAN CAM SING N N 25 PFP CAN HAN1 SING N N 26 PFP CAN HAN2 SING N N 27 PFP CAM OAC SING N N 28 PFP CAM HAM1 SING N N 29 PFP CAM HAM2 SING N N 30 PFP OAC HAC SING N N 31 PFP NAO CAL DOUB Y N 32 PFP CAL NAP SING Y N 33 PFP CAL HAL SING N N 34 PFP NAP CBB DOUB Y N 35 PFP CBB OAT SING Y N 36 PFP OAT CAZ SING Y N 37 PFP CAZ CAW SING Y N 38 PFP CAW CAH DOUB Y N 39 PFP CAW CAI SING Y N 40 PFP CAH CAD SING Y N 41 PFP CAH HAH SING N N 42 PFP CAD CAU DOUB Y N 43 PFP CAD HAD SING N N 44 PFP CAU OAR SING N N 45 PFP CAU CAE SING Y N 46 PFP OAR CAA SING N N 47 PFP CAA HAA1 SING N N 48 PFP CAA HAA2 SING N N 49 PFP CAA HAA3 SING N N 50 PFP CAE CAI DOUB Y N 51 PFP CAE HAE SING N N 52 PFP CAI HAI SING N N 53 # 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 PFP SMILES ACDLabs 10.04 "n1c(c2c(nc1)oc(c2c3ccc(OC)cc3)c4ccc(OC)cc4)NCCO" PFP SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1)c2oc3ncnc(NCCO)c3c2c4ccc(OC)cc4" PFP SMILES CACTVS 3.341 "COc1ccc(cc1)c2oc3ncnc(NCCO)c3c2c4ccc(OC)cc4" PFP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)c2c3c(ncnc3oc2c4ccc(cc4)OC)NCCO" PFP SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)c2c3c(ncnc3oc2c4ccc(cc4)OC)NCCO" PFP InChI InChI 1.03 "InChI=1S/C22H21N3O4/c1-27-16-7-3-14(4-8-16)18-19-21(23-11-12-26)24-13-25-22(19)29-20(18)15-5-9-17(28-2)10-6-15/h3-10,13,26H,11-12H2,1-2H3,(H,23,24,25)" PFP InChIKey InChI 1.03 ARBUGBBNEFAECO-UHFFFAOYSA-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 PFP "SYSTEMATIC NAME" ACDLabs 10.04 "2-{[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino}ethanol" PFP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[5,6-bis(4-methoxyphenyl)furo[3,2-e]pyrimidin-4-yl]amino]ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PFP "Create component" 2005-04-29 EBI PFP "Modify aromatic_flag" 2011-06-04 RCSB PFP "Modify descriptor" 2011-06-04 RCSB #