data_EOZ # _chem_comp.id EOZ _chem_comp.name "3,5-BIS[(PHOSPHONOACETYL)AMINO]BENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 N2 O10 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-17 _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 396.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EOZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2FZK _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 EOZ OAD OAD O 0 1 N N N 72.965 53.974 54.604 -4.062 -2.802 -0.718 OAD EOZ 1 EOZ PAX PAX P 0 1 N N N 71.989 54.031 55.870 -4.678 -1.735 0.319 PAX EOZ 2 EOZ OAH OAH O 0 1 N N N 72.560 55.132 56.885 -6.180 -2.168 0.705 OAH EOZ 3 EOZ OAG OAG O 0 1 N N N 71.866 52.683 56.455 -3.846 -1.699 1.542 OAG EOZ 4 EOZ CAN CAN C 0 1 N N N 70.424 54.639 55.224 -4.700 -0.083 -0.450 CAN EOZ 5 EOZ CAS CAS C 0 1 N N N 70.608 55.779 54.229 -3.286 0.374 -0.699 CAS EOZ 6 EOZ OAB OAB O 0 1 N N N 71.143 56.832 54.601 -2.678 -0.035 -1.666 OAB EOZ 7 EOZ NAP NAP N 0 1 N N N 70.221 55.574 52.975 -2.697 1.237 0.152 NAP EOZ 8 EOZ CAU CAU C 0 1 Y N N 69.766 54.451 52.419 -1.347 1.570 -0.012 CAU EOZ 9 EOZ CAK CAK C 0 1 Y N N 69.908 53.191 53.005 -0.437 0.600 -0.410 CAK EOZ 10 EOZ CAL CAL C 0 1 Y N N 69.311 54.533 51.107 -0.921 2.868 0.224 CAL EOZ 11 EOZ CAW CAW C 0 1 Y N N 68.967 53.390 50.396 0.425 3.199 0.060 CAW EOZ 12 EOZ CAR CAR C 0 1 N N N 68.373 53.509 48.989 0.883 4.582 0.310 CAR EOZ 13 EOZ OAA OAA O 0 1 N N N 67.801 52.508 48.511 2.182 4.900 0.152 OAA EOZ 14 EOZ OAF OAF O 0 1 N N N 68.463 54.609 48.402 0.088 5.432 0.658 OAF EOZ 15 EOZ CAM CAM C 0 1 Y N N 69.115 52.147 50.990 1.336 2.223 -0.345 CAM EOZ 16 EOZ CAV CAV C 0 1 Y N N 69.604 52.037 52.294 0.903 0.926 -0.574 CAV EOZ 17 EOZ NAQ NAQ N 0 1 N N N 69.972 50.810 52.662 1.816 -0.055 -0.976 NAQ EOZ 18 EOZ CAT CAT C 0 1 N N N 70.695 50.462 53.726 3.063 -0.066 -0.462 CAT EOZ 19 EOZ OAC OAC O 0 1 N N N 71.213 51.246 54.522 3.362 0.710 0.420 OAC EOZ 20 EOZ CAO CAO C 0 1 N N N 70.935 48.955 53.857 4.084 -1.044 -0.984 CAO EOZ 21 EOZ PAY PAY P 0 1 N N N 69.762 48.005 52.845 4.209 -2.460 0.158 PAY EOZ 22 EOZ OAI OAI O 0 1 N N N 70.507 47.702 51.442 5.201 -3.564 -0.464 OAI EOZ 23 EOZ OAE OAE O 0 1 N N N 68.536 48.997 52.497 4.785 -1.957 1.575 OAE EOZ 24 EOZ OAJ OAJ O 0 1 N N N 69.285 46.768 53.514 2.868 -3.055 0.354 OAJ EOZ 25 EOZ HAD HAD H 0 1 N N N 72.449 53.963 53.806 -4.633 -2.795 -1.498 HAD EOZ 26 EOZ HAH HAH H 0 1 N N N 72.673 54.743 57.744 -6.124 -3.045 1.108 HAH EOZ 27 EOZ HAN1 1HAN H 0 0 N N N 69.837 55.023 56.071 -5.198 0.622 0.216 HAN1 EOZ 28 EOZ HAN2 2HAN H 0 0 N N N 69.912 53.810 54.714 -5.239 -0.130 -1.397 HAN2 EOZ 29 EOZ HAP HAP H 0 1 N N N 70.279 56.367 52.368 -3.208 1.627 0.878 HAP EOZ 30 EOZ HAK HAK H 0 1 N N N 70.259 53.113 54.024 -0.772 -0.410 -0.593 HAK EOZ 31 EOZ HAL HAL H 0 1 N N N 69.224 55.500 50.634 -1.630 3.622 0.534 HAL EOZ 32 EOZ HAA HAA H 0 1 N N N 67.457 52.720 47.651 2.482 5.804 0.315 HAA EOZ 33 EOZ HAM HAM H 0 1 N N N 68.850 51.256 50.440 2.378 2.476 -0.473 HAM EOZ 34 EOZ HAQ HAQ H 0 1 N N N 69.670 50.063 52.070 1.553 -0.727 -1.624 HAQ EOZ 35 EOZ HAO1 1HAO H 0 0 N N N 70.793 48.672 54.910 3.778 -1.397 -1.969 HAO1 EOZ 36 EOZ HAO2 2HAO H 0 0 N N N 71.958 48.728 53.522 5.053 -0.551 -1.059 HAO2 EOZ 37 EOZ HAI HAI H 0 1 N N N 69.862 47.643 50.747 5.239 -4.294 0.170 HAI EOZ 38 EOZ HAE HAE H 0 1 N N N 68.051 49.192 53.290 5.657 -1.577 1.403 HAE EOZ 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 EOZ OAD PAX SING N N 1 EOZ OAD HAD SING N N 2 EOZ PAX OAH SING N N 3 EOZ PAX OAG DOUB N N 4 EOZ PAX CAN SING N N 5 EOZ OAH HAH SING N N 6 EOZ CAN CAS SING N N 7 EOZ CAN HAN1 SING N N 8 EOZ CAN HAN2 SING N N 9 EOZ CAS OAB DOUB N N 10 EOZ CAS NAP SING N N 11 EOZ NAP CAU SING N N 12 EOZ NAP HAP SING N N 13 EOZ CAU CAK DOUB Y N 14 EOZ CAU CAL SING Y N 15 EOZ CAK CAV SING Y N 16 EOZ CAK HAK SING N N 17 EOZ CAL CAW DOUB Y N 18 EOZ CAL HAL SING N N 19 EOZ CAW CAR SING N N 20 EOZ CAW CAM SING Y N 21 EOZ CAR OAA SING N N 22 EOZ CAR OAF DOUB N N 23 EOZ OAA HAA SING N N 24 EOZ CAM CAV DOUB Y N 25 EOZ CAM HAM SING N N 26 EOZ CAV NAQ SING N N 27 EOZ NAQ CAT SING N N 28 EOZ NAQ HAQ SING N N 29 EOZ CAT OAC DOUB N N 30 EOZ CAT CAO SING N N 31 EOZ CAO PAY SING N N 32 EOZ CAO HAO1 SING N N 33 EOZ CAO HAO2 SING N N 34 EOZ PAY OAI SING N N 35 EOZ PAY OAE SING N N 36 EOZ PAY OAJ DOUB N N 37 EOZ OAI HAI SING N N 38 EOZ OAE HAE SING N N 39 # 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 EOZ SMILES ACDLabs 10.04 "O=C(Nc1cc(cc(c1)NC(=O)CP(=O)(O)O)C(=O)O)CP(=O)(O)O" EOZ SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1cc(NC(=O)C[P](O)(O)=O)cc(NC(=O)C[P](O)(O)=O)c1" EOZ SMILES CACTVS 3.341 "OC(=O)c1cc(NC(=O)C[P](O)(O)=O)cc(NC(=O)C[P](O)(O)=O)c1" EOZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cc(cc1NC(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O)C(=O)O" EOZ SMILES "OpenEye OEToolkits" 1.5.0 "c1c(cc(cc1NC(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O)C(=O)O" EOZ InChI InChI 1.03 "InChI=1S/C11H14N2O10P2/c14-9(4-24(18,19)20)12-7-1-6(11(16)17)2-8(3-7)13-10(15)5-25(21,22)23/h1-3H,4-5H2,(H,12,14)(H,13,15)(H,16,17)(H2,18,19,20)(H2,21,22,23)" EOZ InChIKey InChI 1.03 LGLZCZRWQTWLGU-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 EOZ "SYSTEMATIC NAME" ACDLabs 10.04 "3,5-bis[(phosphonoacetyl)amino]benzoic acid" EOZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3,5-bis(2-phosphonoethanoylamino)benzoic 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 EOZ "Create component" 2006-02-17 RCSB EOZ "Modify descriptor" 2011-06-04 RCSB #