data_A3F # _chem_comp.id A3F _chem_comp.name "3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-12 _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 352.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A3F _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 3MTF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 A3F CAA CAA C 0 1 N N N -16.959 -18.375 40.913 4.045 2.712 -1.718 CAA A3F 1 A3F CAB CAB C 0 1 N N N -21.174 -14.730 36.267 2.226 -3.520 1.308 CAB A3F 2 A3F CAC CAC C 0 1 N N N -20.230 -19.007 37.500 6.086 -0.931 0.483 CAC A3F 3 A3F NAD NAD N 0 1 N N N -14.883 -15.340 37.641 0.832 2.804 1.347 NAD A3F 4 A3F OAE OAE O 0 1 N N N -19.329 -8.169 37.803 -7.296 0.169 -0.045 OAE A3F 5 A3F CAF CAF C 0 1 Y N N -16.152 -7.994 39.556 -4.686 -2.120 -1.143 CAF A3F 6 A3F CAG CAG C 0 1 Y N N -17.377 -7.581 39.037 -5.938 -1.589 -0.896 CAG A3F 7 A3F CAH CAH C 0 1 Y N N -15.716 -9.320 39.419 -3.552 -1.418 -0.785 CAH A3F 8 A3F CAI CAI C 0 1 Y N N -14.820 -11.852 38.200 -2.561 1.830 0.827 CAI A3F 9 A3F CAJ CAJ C 0 1 Y N N -17.730 -9.837 38.243 -4.931 0.362 0.077 CAJ A3F 10 A3F CAK CAK C 0 1 Y N N -17.333 -16.154 39.068 2.251 1.093 -0.510 CAK A3F 11 A3F CAL CAL C 0 1 Y N N -18.773 -14.925 37.598 1.638 -1.006 0.510 CAL A3F 12 A3F CAM CAM C 0 1 Y N N -17.052 -12.642 38.555 -1.182 0.054 -0.032 CAM A3F 13 A3F NAN NAN N 0 1 Y N N -14.458 -13.085 37.967 -1.487 2.511 1.175 NAN A3F 14 A3F OAO OAO O 0 1 N N N -18.039 -18.348 39.914 4.458 1.399 -1.336 OAO A3F 15 A3F OAP OAP O 0 1 N N N -20.878 -15.937 36.984 3.248 -2.746 0.676 OAP A3F 16 A3F OAQ OAQ O 0 1 N N N -20.408 -18.041 38.521 5.123 -1.151 -0.549 OAQ A3F 17 A3F CAR CAR C 0 1 Y N N -18.153 -8.525 38.375 -6.063 -0.349 -0.286 CAR A3F 18 A3F CAS CAS C 0 1 Y N N -15.299 -14.129 37.993 -0.266 2.048 0.961 CAS A3F 19 A3F CAT CAT C 0 1 Y N N -16.533 -10.258 38.794 -3.668 -0.172 -0.172 CAT A3F 20 A3F CAU CAU C 0 1 Y N N -16.132 -11.590 38.569 -2.452 0.584 0.214 CAU A3F 21 A3F CAV CAV C 0 1 Y N N -17.564 -15.019 38.285 1.300 0.286 0.112 CAV A3F 22 A3F CAW CAW C 0 1 Y N N -18.262 -17.196 39.158 3.530 0.611 -0.730 CAW A3F 23 A3F CAX CAX C 0 1 Y N N -19.702 -15.955 37.664 2.918 -1.486 0.288 CAX A3F 24 A3F CAY CAY C 0 1 Y N N -16.638 -13.943 38.266 -0.070 0.801 0.349 CAY A3F 25 A3F CAZ CAZ C 0 1 Y N N -19.454 -17.072 38.459 3.866 -0.678 -0.332 CAZ A3F 26 A3F HAA HAA H 0 1 N N N -16.938 -19.359 41.404 4.879 3.233 -2.189 HAA A3F 27 A3F HAAA HAAA H 0 0 N N N -15.995 -18.193 40.416 3.216 2.642 -2.423 HAAA A3F 28 A3F HAAB HAAB H 0 0 N N N -17.137 -17.593 41.666 3.724 3.264 -0.834 HAAB A3F 29 A3F HAB HAB H 0 1 N N N -22.144 -14.833 35.759 2.620 -4.502 1.566 HAB A3F 30 A3F HABA HABA H 0 0 N N N -21.217 -13.886 36.972 1.893 -3.012 2.213 HABA A3F 31 A3F HABB HABB H 0 0 N N N -20.388 -14.545 35.520 1.383 -3.635 0.625 HABB A3F 32 A3F HAC HAC H 0 1 N N N -21.015 -19.773 37.579 7.044 -1.356 0.183 HAC A3F 33 A3F HACA HACA H 0 0 N N N -20.293 -18.517 36.517 6.201 0.140 0.650 HACA A3F 34 A3F HACB HACB H 0 0 N N N -19.243 -19.480 37.611 5.749 -1.409 1.403 HACB A3F 35 A3F HNAD HNAD H 0 0 N N N -13.917 -15.300 37.384 0.702 3.667 1.770 HNAD A3F 36 A3F HNAA HNAA H 0 0 N N N -14.997 -15.968 38.411 1.729 2.469 1.192 HNAA A3F 37 A3F HOAE HOAE H 0 0 N N N -19.727 -8.930 37.397 -7.662 -0.072 0.817 HOAE A3F 38 A3F HAF HAF H 0 1 N N N -15.527 -7.281 40.073 -4.594 -3.087 -1.614 HAF A3F 39 A3F HAG HAG H 0 1 N N N -17.713 -6.560 39.146 -6.822 -2.142 -1.179 HAG A3F 40 A3F HAH HAH H 0 1 N N N -14.748 -9.613 39.798 -2.575 -1.835 -0.979 HAH A3F 41 A3F HAI HAI H 0 1 N N N -14.107 -11.046 38.107 -3.539 2.243 1.023 HAI A3F 42 A3F HAJ HAJ H 0 1 N N N -18.344 -10.542 37.702 -5.026 1.327 0.552 HAJ A3F 43 A3F HAK HAK H 0 1 N N N -16.408 -16.229 39.621 1.989 2.093 -0.823 HAK A3F 44 A3F HAL HAL H 0 1 N N N -18.989 -14.045 37.010 0.902 -1.633 0.992 HAL A3F 45 A3F HAM HAM H 0 1 N N N -18.092 -12.446 38.770 -1.067 -0.909 -0.505 HAM A3F 46 # 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 A3F CAA OAO SING N N 1 A3F CAB OAP SING N N 2 A3F CAC OAQ SING N N 3 A3F NAD CAS SING N N 4 A3F OAE CAR SING N N 5 A3F CAF CAG DOUB Y N 6 A3F CAF CAH SING Y N 7 A3F CAG CAR SING Y N 8 A3F CAH CAT DOUB Y N 9 A3F CAI NAN DOUB Y N 10 A3F CAI CAU SING Y N 11 A3F CAJ CAR DOUB Y N 12 A3F CAJ CAT SING Y N 13 A3F CAK CAV DOUB Y N 14 A3F CAK CAW SING Y N 15 A3F CAL CAV SING Y N 16 A3F CAL CAX DOUB Y N 17 A3F CAM CAU DOUB Y N 18 A3F CAM CAY SING Y N 19 A3F NAN CAS SING Y N 20 A3F OAO CAW SING N N 21 A3F OAP CAX SING N N 22 A3F OAQ CAZ SING N N 23 A3F CAS CAY DOUB Y N 24 A3F CAT CAU SING Y N 25 A3F CAV CAY SING Y N 26 A3F CAW CAZ DOUB Y N 27 A3F CAX CAZ SING Y N 28 A3F CAA HAA SING N N 29 A3F CAA HAAA SING N N 30 A3F CAA HAAB SING N N 31 A3F CAB HAB SING N N 32 A3F CAB HABA SING N N 33 A3F CAB HABB SING N N 34 A3F CAC HAC SING N N 35 A3F CAC HACA SING N N 36 A3F CAC HACB SING N N 37 A3F NAD HNAD SING N N 38 A3F NAD HNAA SING N N 39 A3F OAE HOAE SING N N 40 A3F CAF HAF SING N N 41 A3F CAG HAG SING N N 42 A3F CAH HAH SING N N 43 A3F CAI HAI SING N N 44 A3F CAJ HAJ SING N N 45 A3F CAK HAK SING N N 46 A3F CAL HAL SING N N 47 A3F CAM HAM SING N N 48 # 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 A3F SMILES ACDLabs 12.01 "Oc3cccc(c2cnc(N)c(c1cc(OC)c(OC)c(OC)c1)c2)c3" A3F SMILES_CANONICAL CACTVS 3.370 "COc1cc(cc(OC)c1OC)c2cc(cnc2N)c3cccc(O)c3" A3F SMILES CACTVS 3.370 "COc1cc(cc(OC)c1OC)c2cc(cnc2N)c3cccc(O)c3" A3F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1cc(cc(c1OC)OC)c2cc(cnc2N)c3cccc(c3)O" A3F SMILES "OpenEye OEToolkits" 1.7.0 "COc1cc(cc(c1OC)OC)c2cc(cnc2N)c3cccc(c3)O" A3F InChI InChI 1.03 "InChI=1S/C20H20N2O4/c1-24-17-9-13(10-18(25-2)19(17)26-3)16-8-14(11-22-20(16)21)12-5-4-6-15(23)7-12/h4-11,23H,1-3H3,(H2,21,22)" A3F InChIKey InChI 1.03 CJLMANFTWLNAKC-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 A3F "SYSTEMATIC NAME" ACDLabs 12.01 "3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol" A3F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-[6-azanyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A3F "Create component" 2010-05-12 PDBJ A3F "Modify aromatic_flag" 2011-06-04 RCSB A3F "Modify descriptor" 2011-06-04 RCSB #