data_Y09 # _chem_comp.id Y09 _chem_comp.name "(2-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-01 _chem_comp.pdbx_modified_date 2013-07-26 _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 337.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y09 _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 4DHO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 Y09 OAS OAS O 0 1 N N N 20.807 14.563 -9.760 -3.132 -2.407 -1.228 OAS Y09 1 Y09 PAR PAR P 0 1 N N N 21.806 13.503 -10.399 -3.272 -1.701 0.213 PAR Y09 2 Y09 OAU OAU O 0 1 N N N 21.469 13.047 -11.848 -4.443 -2.420 1.051 OAU Y09 3 Y09 OAT OAT O 0 1 N N N 21.751 12.289 -9.515 -1.993 -1.823 0.948 OAT Y09 4 Y09 CAM CAM C 0 1 Y N N 23.458 14.310 -10.416 -3.676 0.053 -0.010 CAM Y09 5 Y09 CAN CAN C 0 1 Y N N 23.607 15.663 -10.162 -4.996 0.455 -0.078 CAN Y09 6 Y09 CAO CAO C 0 1 Y N N 24.895 16.236 -10.171 -5.305 1.792 -0.248 CAO Y09 7 Y09 CAP CAP C 0 1 Y N N 26.018 15.452 -10.445 -4.295 2.730 -0.351 CAP Y09 8 Y09 CAQ CAQ C 0 1 Y N N 25.866 14.084 -10.706 -2.973 2.333 -0.284 CAQ Y09 9 Y09 CAL CAL C 0 1 Y N N 24.577 13.531 -10.688 -2.660 0.993 -0.108 CAL Y09 10 Y09 OAK OAK O 0 1 N N N 24.311 12.214 -10.943 -1.361 0.600 -0.042 OAK Y09 11 Y09 CAA CAA C 0 1 N N N 25.342 11.195 -10.893 -0.368 1.621 -0.163 CAA Y09 12 Y09 CAB CAB C 0 1 N N N 24.640 9.851 -10.558 1.003 1.002 -0.067 CAB Y09 13 Y09 OAD OAD O 0 1 N N N 25.261 8.785 -10.559 1.118 -0.196 0.089 OAD Y09 14 Y09 NAC NAC N 0 1 N N N 23.328 9.970 -10.286 2.101 1.778 -0.155 NAC Y09 15 Y09 CAE CAE C 0 1 Y N N 22.590 8.912 -9.930 3.370 1.219 0.030 CAE Y09 16 Y09 CAF CAF C 0 1 Y N N 22.262 8.798 -8.583 3.630 -0.072 -0.406 CAF Y09 17 Y09 CAJ CAJ C 0 1 Y N N 22.118 7.965 -10.842 4.373 1.958 0.645 CAJ Y09 18 Y09 CAI CAI C 0 1 Y N N 21.330 6.899 -10.378 5.626 1.406 0.827 CAI Y09 19 Y09 CAH CAH C 0 1 Y N N 21.017 6.788 -9.022 5.885 0.118 0.399 CAH Y09 20 Y09 CAG CAG C 0 1 Y N N 21.479 7.745 -8.113 4.889 -0.623 -0.220 CAG Y09 21 Y09 OAV OAV O 0 1 N N N 21.181 7.663 -6.772 5.147 -1.888 -0.645 OAV Y09 22 Y09 CAW CAW C 0 1 N N N 21.188 8.940 -6.072 6.466 -2.391 -0.422 CAW Y09 23 Y09 H1 H1 H 0 1 N N N 20.410 14.194 -8.979 -3.934 -2.365 -1.766 H1 Y09 24 Y09 H2 H2 H 0 1 N N N 21.304 12.111 -11.856 -4.293 -3.362 1.208 H2 Y09 25 Y09 H4 H4 H 0 1 N N N 22.741 16.276 -9.958 -5.787 -0.276 0.002 H4 Y09 26 Y09 H5 H5 H 0 1 N N N 25.014 17.289 -9.964 -6.338 2.104 -0.300 H5 Y09 27 Y09 H6 H6 H 0 1 N N N 27.001 15.899 -10.456 -4.539 3.773 -0.483 H6 Y09 28 Y09 H7 H7 H 0 1 N N N 26.726 13.466 -10.917 -2.184 3.067 -0.361 H7 Y09 29 Y09 H8 H8 H 0 1 N N N 25.849 11.123 -11.866 -0.475 2.120 -1.126 H8 Y09 30 Y09 H9 H9 H 0 1 N N N 26.078 11.441 -10.113 -0.495 2.348 0.639 H9 Y09 31 Y09 H10 H10 H 0 1 N N N 22.622 9.541 -7.887 2.854 -0.648 -0.888 H10 Y09 32 Y09 H11 H11 H 0 1 N N N 22.356 8.052 -11.892 4.173 2.965 0.980 H11 Y09 33 Y09 H12 H12 H 0 1 N N N 20.964 6.160 -11.075 6.404 1.983 1.305 H12 Y09 34 Y09 H13 H13 H 0 1 N N N 20.416 5.961 -8.674 6.866 -0.310 0.543 H13 Y09 35 Y09 H14 H14 H 0 1 N N N 20.941 8.779 -5.012 6.537 -3.408 -0.808 H14 Y09 36 Y09 H15 H15 H 0 1 N N N 22.186 9.396 -6.150 7.188 -1.756 -0.935 H15 Y09 37 Y09 H16 H16 H 0 1 N N N 20.443 9.610 -6.525 6.678 -2.392 0.647 H16 Y09 38 Y09 H3 H3 H 0 1 N N N 22.895 10.869 -10.351 2.011 2.725 -0.347 H3 Y09 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 Y09 OAU PAR SING N N 1 Y09 OAK CAA SING N N 2 Y09 OAK CAL SING N N 3 Y09 CAA CAB SING N N 4 Y09 CAJ CAI DOUB Y N 5 Y09 CAJ CAE SING Y N 6 Y09 CAQ CAL DOUB Y N 7 Y09 CAQ CAP SING Y N 8 Y09 CAL CAM SING Y N 9 Y09 OAD CAB DOUB N N 10 Y09 CAP CAO DOUB Y N 11 Y09 CAM PAR SING N N 12 Y09 CAM CAN DOUB Y N 13 Y09 PAR OAS SING N N 14 Y09 PAR OAT DOUB N N 15 Y09 CAI CAH SING Y N 16 Y09 NAC CAE SING N N 17 Y09 CAO CAN SING Y N 18 Y09 CAE CAF DOUB Y N 19 Y09 CAH CAG DOUB Y N 20 Y09 CAF CAG SING Y N 21 Y09 CAG OAV SING N N 22 Y09 OAV CAW SING N N 23 Y09 CAB NAC SING N N 24 Y09 OAS H1 SING N N 25 Y09 OAU H2 SING N N 26 Y09 CAN H4 SING N N 27 Y09 CAO H5 SING N N 28 Y09 CAP H6 SING N N 29 Y09 CAQ H7 SING N N 30 Y09 CAA H8 SING N N 31 Y09 CAA H9 SING N N 32 Y09 CAF H10 SING N N 33 Y09 CAJ H11 SING N N 34 Y09 CAI H12 SING N N 35 Y09 CAH H13 SING N N 36 Y09 CAW H14 SING N N 37 Y09 CAW H15 SING N N 38 Y09 CAW H16 SING N N 39 Y09 NAC H3 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 Y09 SMILES ACDLabs 12.01 "O=P(O)(O)c2ccccc2OCC(=O)Nc1cccc(OC)c1" Y09 InChI InChI 1.03 "InChI=1S/C15H16NO6P/c1-21-12-6-4-5-11(9-12)16-15(17)10-22-13-7-2-3-8-14(13)23(18,19)20/h2-9H,10H2,1H3,(H,16,17)(H2,18,19,20)" Y09 InChIKey InChI 1.03 RAGQGGPMVFHHRB-UHFFFAOYSA-N Y09 SMILES_CANONICAL CACTVS 3.370 "COc1cccc(NC(=O)COc2ccccc2[P](O)(O)=O)c1" Y09 SMILES CACTVS 3.370 "COc1cccc(NC(=O)COc2ccccc2[P](O)(O)=O)c1" Y09 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cccc(c1)NC(=O)COc2ccccc2P(=O)(O)O" Y09 SMILES "OpenEye OEToolkits" 1.7.6 "COc1cccc(c1)NC(=O)COc2ccccc2P(=O)(O)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 Y09 "SYSTEMATIC NAME" ACDLabs 12.01 "(2-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid" Y09 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2-[2-[(3-methoxyphenyl)amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic 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 Y09 "Create component" 2012-02-01 RCSB Y09 "Initial release" 2013-07-31 RCSB #