data_YI1 # _chem_comp.id YI1 _chem_comp.name "[4-[3-(DIFLUORO-PHOSPHONO-METHYL)PHENYL]PHENYL]METHOXYAZANIUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 F2 N O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2010-12-14 _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 330.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YI1 _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 2Y2F _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 YI1 FAG FAG F 0 1 N N N -4.692 9.810 -26.807 -4.006 -0.443 -1.670 FAG YI1 1 YI1 CAE CAE C 0 1 N N N -4.399 9.170 -25.668 -3.045 0.235 -0.913 CAE YI1 2 YI1 FAF FAF F 0 1 N N N -3.849 7.986 -25.878 -2.502 1.276 -1.674 FAF YI1 3 YI1 PAB PAB P 0 1 N N N -5.970 8.806 -24.730 -3.824 0.921 0.585 PAB YI1 4 YI1 OAC OAC O 0 1 N N N -5.497 8.219 -23.434 -4.940 1.812 0.197 OAC YI1 5 YI1 OAA OAA O 0 1 N N N -6.769 10.121 -24.562 -4.389 -0.282 1.495 OAA YI1 6 YI1 OAD OAD O 0 1 N N N -6.598 7.788 -25.666 -2.733 1.760 1.421 OAD YI1 7 YI1 CAH CAH C 0 1 Y N N -3.356 10.043 -24.977 -1.950 -0.722 -0.517 CAH YI1 8 YI1 CAJ CAJ C 0 1 Y N N -2.571 9.550 -23.938 -2.244 -2.057 -0.303 CAJ YI1 9 YI1 CAK CAK C 0 1 Y N N -1.627 10.380 -23.336 -1.244 -2.940 0.060 CAK YI1 10 YI1 CAL CAL C 0 1 Y N N -1.436 11.691 -23.788 0.054 -2.494 0.212 CAL YI1 11 YI1 CAM CAM C 0 1 Y N N -2.177 12.195 -24.852 0.355 -1.151 -0.002 CAM YI1 12 YI1 CAI CAI C 0 1 Y N N -3.141 11.352 -25.443 -0.655 -0.266 -0.374 CAI YI1 13 YI1 CAN CAN C 0 1 Y N N -1.979 13.515 -25.327 1.748 -0.665 0.160 CAN YI1 14 YI1 CAQ CAQ C 0 1 Y N N -2.692 13.987 -26.433 2.759 -1.551 0.526 CAQ YI1 15 YI1 CAR CAR C 0 1 Y N N -2.542 15.276 -26.921 4.053 -1.094 0.675 CAR YI1 16 YI1 CAS CAS C 0 1 Y N N -1.634 16.143 -26.348 4.346 0.241 0.461 CAS YI1 17 YI1 CAP CAP C 0 1 Y N N -0.897 15.699 -25.250 3.346 1.124 0.097 CAP YI1 18 YI1 CAO CAO C 0 1 Y N N -1.059 14.405 -24.745 2.050 0.677 -0.060 CAO YI1 19 YI1 CAT CAT C 0 1 N N N -1.538 17.536 -26.937 5.761 0.734 0.626 CAT YI1 20 YI1 OAU OAU O 0 1 N N N -0.189 17.956 -27.035 6.451 0.628 -0.621 OAU YI1 21 YI1 NAV NAV N 1 1 N N N 0.617 18.103 -25.842 7.840 1.083 -0.573 NAV YI1 22 YI1 HAA HAA H 0 1 N N N -6.933 10.277 -23.639 -4.818 0.010 2.311 HAA YI1 23 YI1 HAD HAD H 0 1 N N N -6.729 8.182 -26.521 -2.014 1.222 1.780 HAD YI1 24 YI1 HAJ HAJ H 0 1 N N N -2.693 8.531 -23.601 -3.258 -2.410 -0.420 HAJ YI1 25 YI1 HAI HAI H 0 1 N N N -3.727 11.720 -26.272 -0.426 0.775 -0.546 HAI YI1 26 YI1 HAK HAK H 0 1 N N N -1.037 10.008 -22.512 -1.479 -3.981 0.226 HAK YI1 27 YI1 HAL HAL H 0 1 N N N -0.703 12.320 -23.304 0.833 -3.185 0.497 HAL YI1 28 YI1 HAQ HAQ H 0 1 N N N -3.386 13.322 -26.926 2.531 -2.593 0.694 HAQ YI1 29 YI1 HAO HAO H 0 1 N N N -0.470 14.085 -23.898 1.271 1.367 -0.349 HAO YI1 30 YI1 HAR HAR H 0 1 N N N -3.141 15.605 -27.757 4.837 -1.780 0.960 HAR YI1 31 YI1 HAP HAP H 0 1 N N N -0.189 16.366 -24.782 3.581 2.165 -0.068 HAP YI1 32 YI1 HAT1 HAT1 H 0 0 N N N -1.984 17.530 -27.943 5.747 1.776 0.947 HAT1 YI1 33 YI1 HAT2 HAT2 H 0 0 N N N -2.075 18.233 -26.277 6.271 0.129 1.376 HAT2 YI1 34 YI1 HAV1 HAV1 H 0 0 N N N 1.584 18.137 -26.095 8.260 0.979 -1.484 HAV1 YI1 35 YI1 HAV2 HAV2 H 0 0 N N N 0.365 18.949 -25.372 7.867 2.054 -0.299 HAV2 YI1 36 YI1 HAV3 HAV3 H 0 0 N N N 0.458 17.324 -25.235 8.352 0.530 0.098 HAV3 YI1 37 # 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 YI1 FAG CAE SING N N 1 YI1 CAE FAF SING N N 2 YI1 CAE PAB SING N N 3 YI1 CAE CAH SING N N 4 YI1 PAB OAC DOUB N N 5 YI1 PAB OAA SING N N 6 YI1 PAB OAD SING N N 7 YI1 CAH CAJ SING Y N 8 YI1 CAH CAI DOUB Y N 9 YI1 CAJ CAK DOUB Y N 10 YI1 CAK CAL SING Y N 11 YI1 CAL CAM DOUB Y N 12 YI1 CAM CAI SING Y N 13 YI1 CAM CAN SING Y N 14 YI1 CAN CAQ SING Y N 15 YI1 CAN CAO DOUB Y N 16 YI1 CAQ CAR DOUB Y N 17 YI1 CAR CAS SING Y N 18 YI1 CAS CAP DOUB Y N 19 YI1 CAS CAT SING N N 20 YI1 CAP CAO SING Y N 21 YI1 CAT OAU SING N N 22 YI1 OAU NAV SING N N 23 YI1 OAA HAA SING N N 24 YI1 OAD HAD SING N N 25 YI1 CAJ HAJ SING N N 26 YI1 CAI HAI SING N N 27 YI1 CAK HAK SING N N 28 YI1 CAL HAL SING N N 29 YI1 CAQ HAQ SING N N 30 YI1 CAO HAO SING N N 31 YI1 CAR HAR SING N N 32 YI1 CAP HAP SING N N 33 YI1 CAT HAT1 SING N N 34 YI1 CAT HAT2 SING N N 35 YI1 NAV HAV1 SING N N 36 YI1 NAV HAV2 SING N N 37 YI1 NAV HAV3 SING N N 38 # 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 YI1 SMILES_CANONICAL CACTVS 3.352 "[NH3+]OCc1ccc(cc1)c2cccc(c2)C(F)(F)[P](O)(O)=O" YI1 SMILES CACTVS 3.352 "[NH3+]OCc1ccc(cc1)c2cccc(c2)C(F)(F)[P](O)(O)=O" YI1 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(cc(c1)C(F)(F)P(=O)(O)O)c2ccc(cc2)CO[NH3+]" YI1 SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(cc(c1)C(F)(F)P(=O)(O)O)c2ccc(cc2)CO[NH3+]" YI1 InChI InChI 1.03 "InChI=1S/C14H14F2NO4P/c15-14(16,22(18,19)20)13-3-1-2-12(8-13)11-6-4-10(5-7-11)9-21-17/h1-8H,9H2,17H3,(H-,18,19,20)/p+1" YI1 InChIKey InChI 1.03 FWYIUZIHUWHORI-UHFFFAOYSA-O # 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 YI1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[4-[3-(difluoro-phosphono-methyl)phenyl]phenyl]methoxyazanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YI1 "Create component" 2010-12-14 EBI YI1 "Modify aromatic_flag" 2011-06-04 RCSB YI1 "Modify descriptor" 2011-06-04 RCSB #