data_IFA # _chem_comp.id IFA _chem_comp.name ;METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 F2 I N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-09 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 461.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IFA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 IFA FAF FAF F 0 1 N N N 21.220 -2.356 -7.965 -2.755 2.395 -1.649 FAF IFA 1 IFA CAT CAT C 0 1 Y N N 21.181 -1.160 -8.563 -2.104 3.162 -0.746 CAT IFA 2 IFA CAJ CAJ C 0 1 Y N N 21.200 -1.149 -9.959 -2.331 4.525 -0.704 CAJ IFA 3 IFA CAS CAS C 0 1 Y N N 21.151 0.047 -10.653 -1.663 5.311 0.221 CAS IFA 4 IFA FAE FAE F 0 1 N N N 21.169 0.043 -12.002 -1.887 6.642 0.259 FAE IFA 5 IFA CAH CAH C 0 1 Y N N 21.097 1.240 -9.927 -0.766 4.735 1.107 CAH IFA 6 IFA CAI CAI C 0 1 Y N N 21.098 1.221 -8.521 -0.534 3.376 1.072 CAI IFA 7 IFA CAY CAY C 0 1 Y N N 21.121 0.013 -7.799 -1.206 2.579 0.148 CAY IFA 8 IFA CAW CAW C 0 1 Y N N 21.133 -0.030 -6.363 -0.963 1.116 0.111 CAW IFA 9 IFA CAL CAL C 0 1 Y N N 20.165 0.654 -5.610 0.338 0.629 0.075 CAL IFA 10 IFA CAK CAK C 0 1 Y N N 22.061 -0.733 -5.565 -2.042 0.229 0.119 CAK IFA 11 IFA CAU CAU C 0 1 Y N N 22.100 -0.798 -4.112 -1.823 -1.132 0.086 CAU IFA 12 IFA IAG IAG I 0 1 N N N 23.632 -1.941 -3.210 -3.450 -2.452 0.098 IAG IFA 13 IFA CAV CAV C 0 1 Y N N 21.214 -0.097 -3.199 -0.527 -1.630 0.044 CAV IFA 14 IFA OAD OAD O 0 1 N N N 21.066 -0.059 -1.972 -0.316 -2.970 0.012 OAD IFA 15 IFA CAX CAX C 0 1 Y N N 20.173 0.625 -4.150 0.562 -0.748 0.041 CAX IFA 16 IFA CAR CAR C 0 1 N N N 18.960 1.468 -3.613 1.940 -1.273 0.003 CAR IFA 17 IFA OAC OAC O 0 1 N N N 18.081 2.032 -4.306 2.133 -2.474 -0.027 OAC IFA 18 IFA NAO NAO N 0 1 N N N 18.854 1.508 -2.275 2.986 -0.423 0.000 NAO IFA 19 IFA CAM CAM C 0 1 N N N 17.847 2.135 -1.409 4.354 -0.944 -0.038 CAM IFA 20 IFA CAN CAN C 0 1 N N N 16.648 1.186 -1.474 5.345 0.222 -0.032 CAN IFA 21 IFA CAQ CAQ C 0 1 N N N 15.940 0.983 -0.153 6.752 -0.315 -0.071 CAQ IFA 22 IFA OAB OAB O 0 1 N N N 16.084 1.774 0.770 6.944 -1.508 -0.101 OAB IFA 23 IFA OAP OAP O 0 1 N N N 15.068 -0.170 0.036 7.794 0.532 -0.073 OAP IFA 24 IFA CAA CAA C 0 1 N N N 13.988 -0.125 0.974 9.121 -0.055 -0.112 CAA IFA 25 IFA HAJ HAJ H 0 1 N N N 21.253 -2.081 -10.501 -3.029 4.977 -1.392 HAJ IFA 26 IFA HAH HAH H 0 1 N N N 21.054 2.184 -10.450 -0.248 5.353 1.826 HAH IFA 27 IFA HAI HAI H 0 1 N N N 21.081 2.157 -7.982 0.166 2.930 1.764 HAI IFA 28 IFA HAL HAL H 0 1 N N N 19.397 1.214 -6.122 1.173 1.314 0.073 HAL IFA 29 IFA HAK HAK H 0 1 N N N 22.827 -1.284 -6.091 -3.051 0.611 0.152 HAK IFA 30 IFA HOAD HOAD H 0 0 N N N 21.917 -0.049 -1.550 -0.277 -3.340 -0.881 HOAD IFA 31 IFA HNAO HNAO H 0 0 N N N 19.584 1.030 -1.786 2.832 0.535 0.024 HNAO IFA 32 IFA HAM1 1HAM H 0 0 N N N 18.217 2.239 -0.378 4.528 -1.573 0.836 HAM1 IFA 33 IFA HAM2 2HAM H 0 0 N N N 17.592 3.154 -1.735 4.493 -1.535 -0.943 HAM2 IFA 34 IFA HAN1 1HAN H 0 0 N N N 15.922 1.608 -2.185 5.171 0.850 -0.905 HAN1 IFA 35 IFA HAN2 2HAN H 0 0 N N N 17.038 0.204 -1.779 5.206 0.812 0.874 HAN2 IFA 36 IFA HAA1 1HAA H 0 0 N N N 14.391 -0.113 1.998 9.228 -0.652 -1.017 HAA1 IFA 37 IFA HAA2 2HAA H 0 0 N N N 13.393 0.784 0.804 9.869 0.738 -0.109 HAA2 IFA 38 IFA HAA3 3HAA H 0 0 N N N 13.350 -1.011 0.841 9.263 -0.691 0.762 HAA3 IFA 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 IFA FAF CAT SING N N 1 IFA CAT CAJ SING Y N 2 IFA CAT CAY DOUB Y N 3 IFA CAJ CAS DOUB Y N 4 IFA CAJ HAJ SING N N 5 IFA CAS FAE SING N N 6 IFA CAS CAH SING Y N 7 IFA CAH CAI DOUB Y N 8 IFA CAH HAH SING N N 9 IFA CAI CAY SING Y N 10 IFA CAI HAI SING N N 11 IFA CAY CAW SING Y N 12 IFA CAW CAL DOUB Y N 13 IFA CAW CAK SING Y N 14 IFA CAL CAX SING Y N 15 IFA CAL HAL SING N N 16 IFA CAK CAU DOUB Y N 17 IFA CAK HAK SING N N 18 IFA CAU IAG SING N N 19 IFA CAU CAV SING Y N 20 IFA CAV CAX DOUB Y N 21 IFA CAV OAD SING N N 22 IFA OAD HOAD SING N N 23 IFA CAX CAR SING N N 24 IFA CAR OAC DOUB N N 25 IFA CAR NAO SING N N 26 IFA NAO CAM SING N N 27 IFA NAO HNAO SING N N 28 IFA CAM CAN SING N N 29 IFA CAM HAM1 SING N N 30 IFA CAM HAM2 SING N N 31 IFA CAN CAQ SING N N 32 IFA CAN HAN1 SING N N 33 IFA CAN HAN2 SING N N 34 IFA CAQ OAP SING N N 35 IFA CAQ OAB DOUB N N 36 IFA OAP CAA SING N N 37 IFA CAA HAA1 SING N N 38 IFA CAA HAA2 SING N N 39 IFA CAA HAA3 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 IFA SMILES ACDLabs 10.04 "Ic2cc(c1ccc(F)cc1F)cc(C(=O)NCCC(=O)OC)c2O" IFA SMILES_CANONICAL CACTVS 3.341 "COC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F" IFA SMILES CACTVS 3.341 "COC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F" IFA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC(=O)CCNC(=O)c1cc(cc(c1O)I)c2ccc(cc2F)F" IFA SMILES "OpenEye OEToolkits" 1.5.0 "COC(=O)CCNC(=O)c1cc(cc(c1O)I)c2ccc(cc2F)F" IFA InChI InChI 1.03 "InChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)" IFA InChIKey InChI 1.03 ZMRRBWRMQPQQAN-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 IFA "SYSTEMATIC NAME" ACDLabs 10.04 ;methyl N-[(2',4'-difluoro-4-hydroxy-5-iodobiphenyl-3-yl)carbonyl]-beta-alaninate ; IFA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodo-phenyl]carbonylamino]propanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IFA "Create component" 2007-05-09 EBI IFA "Modify aromatic_flag" 2011-06-04 RCSB IFA "Modify descriptor" 2011-06-04 RCSB #