data_IFB # _chem_comp.id IFB _chem_comp.name "N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 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 447.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IFB _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 IFB OAP OAP O 0 1 N N N 16.377 0.272 -0.745 -7.222 -1.559 0.134 OAP IFB 1 IFB CAQ CAQ C 0 1 N N N 17.432 0.858 -0.778 -7.039 -0.365 0.105 CAQ IFB 2 IFB OAB OAB O 0 1 N N N 18.470 0.383 -0.240 -8.086 0.475 0.119 OAB IFB 3 IFB CAN CAN C 0 1 N N N 17.481 2.204 -1.487 -5.635 0.181 0.059 CAN IFB 4 IFB CAM CAM C 0 1 N N N 18.931 2.822 -1.520 -4.637 -0.979 0.058 CAM IFB 5 IFB NAO NAO N 0 1 N N N 19.791 2.001 -2.478 -3.272 -0.448 0.014 NAO IFB 6 IFB CAR CAR C 0 1 N N N 19.582 1.791 -3.728 -2.221 -1.291 0.006 CAR IFB 7 IFB OAC OAC O 0 1 N N N 18.546 2.261 -4.302 -2.405 -2.493 0.035 OAC IFB 8 IFB CAX CAX C 0 1 Y N N 20.603 0.877 -4.477 -0.846 -0.757 -0.039 CAX IFB 9 IFB CAL CAL C 0 1 Y N N 20.634 0.831 -5.865 -0.632 0.621 -0.073 CAL IFB 10 IFB CAV CAV C 0 1 Y N N 21.515 0.032 -3.736 0.249 -1.632 -0.042 CAV IFB 11 IFB OAD OAD O 0 1 N N N 21.519 0.028 -2.416 0.047 -2.973 -0.004 OAD IFB 12 IFB CAU CAU C 0 1 Y N N 22.434 -0.816 -4.408 1.541 -1.125 -0.085 CAU IFB 13 IFB IAG IAG I 0 1 N N N 23.832 -2.095 -3.305 3.177 -2.433 -0.090 IAG IFB 14 IFB CAK CAK C 0 1 Y N N 22.410 -0.795 -5.809 1.750 0.238 -0.124 CAK IFB 15 IFB CAW CAW C 0 1 Y N N 21.521 0.016 -6.565 0.666 1.117 -0.116 CAW IFB 16 IFB CAY CAY C 0 1 Y N N 21.522 0.014 -7.998 0.899 2.582 -0.152 CAY IFB 17 IFB CAT CAT C 0 1 Y N N 21.541 -1.222 -8.762 1.797 3.170 0.738 CAT IFB 18 IFB FAF FAF F 0 1 N N N 21.579 -2.400 -8.189 2.458 2.407 1.637 FAF IFB 19 IFB CAI CAI C 0 1 Y N N 21.498 1.260 -8.723 0.225 3.374 -1.080 CAI IFB 20 IFB CAH CAH C 0 1 Y N N 21.490 1.263 -10.116 0.445 4.735 -1.111 CAH IFB 21 IFB CAS CAS C 0 1 Y N N 21.522 0.014 -10.816 1.334 5.317 -0.222 CAS IFB 22 IFB FAE FAE F 0 1 N N N 21.524 0.004 -12.169 1.546 6.651 -0.257 FAE IFB 23 IFB CAJ CAJ C 0 1 Y N N 21.547 -1.224 -10.136 2.011 4.535 0.699 CAJ IFB 24 IFB HOAB HOAB H 0 0 N N N 18.265 -0.454 0.159 -8.967 0.078 0.153 HOAB IFB 25 IFB HAN1 1HAN H 0 0 N N N 17.140 2.063 -2.523 -5.505 0.773 -0.847 HAN1 IFB 26 IFB HAN2 2HAN H 0 0 N N N 16.835 2.898 -0.930 -5.461 0.810 0.932 HAN2 IFB 27 IFB HAM1 1HAM H 0 0 N N N 18.882 3.865 -1.866 -4.767 -1.571 0.965 HAM1 IFB 28 IFB HAM2 2HAM H 0 0 N N N 19.370 2.802 -0.512 -4.811 -1.608 -0.814 HAM2 IFB 29 IFB HNAO HNAO H 0 0 N N N 20.610 1.579 -2.088 -3.125 0.511 -0.010 HNAO IFB 30 IFB HAL HAL H 0 1 N N N 19.946 1.449 -6.422 -1.471 1.301 -0.067 HAL IFB 31 IFB HOAD HOAD H 0 0 N N N 21.520 -0.868 -2.102 -0.032 -3.383 -0.876 HOAD IFB 32 IFB HAK HAK H 0 1 N N N 23.104 -1.428 -6.342 2.757 0.626 -0.157 HAK IFB 33 IFB HAI HAI H 0 1 N N N 21.486 2.196 -8.184 -0.468 2.922 -1.775 HAI IFB 34 IFB HAH HAH H 0 1 N N N 21.460 2.195 -10.661 -0.077 5.349 -1.831 HAH IFB 35 IFB HAJ HAJ H 0 1 N N N 21.570 -2.154 -10.685 2.705 4.993 1.388 HAJ IFB 36 # 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 IFB OAP CAQ DOUB N N 1 IFB CAQ CAN SING N N 2 IFB CAQ OAB SING N N 3 IFB OAB HOAB SING N N 4 IFB CAN CAM SING N N 5 IFB CAN HAN1 SING N N 6 IFB CAN HAN2 SING N N 7 IFB CAM NAO SING N N 8 IFB CAM HAM1 SING N N 9 IFB CAM HAM2 SING N N 10 IFB NAO CAR SING N N 11 IFB NAO HNAO SING N N 12 IFB CAR CAX SING N N 13 IFB CAR OAC DOUB N N 14 IFB CAX CAL SING Y N 15 IFB CAX CAV DOUB Y N 16 IFB CAL CAW DOUB Y N 17 IFB CAL HAL SING N N 18 IFB CAV CAU SING Y N 19 IFB CAV OAD SING N N 20 IFB OAD HOAD SING N N 21 IFB CAU CAK DOUB Y N 22 IFB CAU IAG SING N N 23 IFB CAK CAW SING Y N 24 IFB CAK HAK SING N N 25 IFB CAW CAY SING Y N 26 IFB CAY CAT DOUB Y N 27 IFB CAY CAI SING Y N 28 IFB CAT CAJ SING Y N 29 IFB CAT FAF SING N N 30 IFB CAI CAH DOUB Y N 31 IFB CAI HAI SING N N 32 IFB CAH CAS SING Y N 33 IFB CAH HAH SING N N 34 IFB CAS FAE SING N N 35 IFB CAS CAJ DOUB Y N 36 IFB CAJ HAJ SING N N 37 # 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 IFB SMILES ACDLabs 10.04 "Ic2cc(c1ccc(F)cc1F)cc(C(=O)NCCC(=O)O)c2O" IFB SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F" IFB SMILES CACTVS 3.341 "OC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F" IFB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1F)F)c2cc(c(c(c2)I)O)C(=O)NCCC(=O)O" IFB SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1F)F)c2cc(c(c(c2)I)O)C(=O)NCCC(=O)O" IFB InChI InChI 1.03 "InChI=1S/C16H12F2INO4/c17-9-1-2-10(12(18)7-9)8-5-11(15(23)13(19)6-8)16(24)20-4-3-14(21)22/h1-2,5-7,23H,3-4H2,(H,20,24)(H,21,22)" IFB InChIKey InChI 1.03 YZQVXOZCPWWABX-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 IFB "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(2',4'-difluoro-4-hydroxy-5-iodobiphenyl-3-yl)carbonyl]-beta-alanine" IFB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodo-phenyl]carbonylamino]propanoic 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 IFB "Create component" 2007-05-09 EBI IFB "Modify aromatic_flag" 2011-06-04 RCSB IFB "Modify descriptor" 2011-06-04 RCSB #