data_7P1 # _chem_comp.id 7P1 _chem_comp.name "2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 N O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-27 _chem_comp.pdbx_modified_date 2016-05-27 _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 395.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7P1 _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 5BO2 _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 7P1 C01 C1 C 0 1 Y N N 1.172 -19.753 4.465 5.105 1.248 0.212 C01 7P1 1 7P1 C02 C2 C 0 1 N N N 1.875 -19.622 5.801 5.847 0.308 1.071 C02 7P1 2 7P1 O03 O1 O 0 1 N N N 2.600 -18.621 6.040 5.328 -0.733 1.422 O03 7P1 3 7P1 O04 O2 O 0 1 N N N 1.733 -20.517 6.677 7.101 0.603 1.466 O04 7P1 4 7P1 C05 C3 C 0 1 Y N N 1.904 -19.616 3.293 5.646 2.500 -0.091 C05 7P1 5 7P1 C06 C4 C 0 1 Y N N 1.277 -19.739 2.063 4.947 3.375 -0.895 C06 7P1 6 7P1 C07 C5 C 0 1 Y N N -0.081 -20.000 2.003 3.708 3.019 -1.404 C07 7P1 7 7P1 C08 C6 C 0 1 Y N N -0.813 -20.142 3.173 3.160 1.787 -1.114 C08 7P1 8 7P1 C09 C7 C 0 1 Y N N -0.196 -20.017 4.417 3.852 0.889 -0.311 C09 7P1 9 7P1 N10 N1 N 0 1 N N N -0.904 -20.154 5.654 3.302 -0.352 -0.017 N10 7P1 10 7P1 C11 C8 C 0 1 Y N N -2.328 -20.152 5.781 1.922 -0.526 -0.043 C11 7P1 11 7P1 C12 C9 C 0 1 Y N N -3.144 -19.385 4.961 1.079 0.558 0.169 C12 7P1 12 7P1 C13 C10 C 0 1 Y N N -4.518 -19.413 5.116 -0.289 0.386 0.144 C13 7P1 13 7P1 C14 C11 C 0 1 Y N N -5.095 -20.195 6.101 -0.836 -0.870 -0.093 C14 7P1 14 7P1 C15 C12 C 0 1 Y N N -4.285 -20.946 6.939 -0.012 -1.959 -0.305 C15 7P1 15 7P1 C16 C13 C 0 1 Y N N -2.913 -20.927 6.777 1.376 -1.795 -0.288 C16 7P1 16 7P1 C17 C14 C 0 1 N N N -2.066 -21.765 7.707 2.261 -2.950 -0.520 C17 7P1 17 7P1 O18 O3 O 0 1 N N N -0.862 -21.464 7.904 3.462 -2.787 -0.609 O18 7P1 18 7P1 O19 O4 O 0 1 N N N -2.573 -22.755 8.293 1.739 -4.187 -0.634 O19 7P1 19 7P1 O20 O5 O 0 1 N N N -6.495 -20.178 6.241 -2.187 -1.028 -0.115 O20 7P1 20 7P1 C21 C15 C 0 1 N N N -7.146 -21.370 6.595 -2.980 0.139 0.112 C21 7P1 21 7P1 C22 C16 C 0 1 N N N -8.363 -21.036 7.422 -4.463 -0.233 0.050 C22 7P1 22 7P1 C23 C17 C 0 1 N N N -8.183 -21.544 8.836 -5.312 1.016 0.294 C23 7P1 23 7P1 P24 P1 P 0 1 N N N -9.678 -22.445 9.301 -7.079 0.574 0.219 P24 7P1 24 7P1 O25 O6 O 0 1 N N N -10.050 -22.290 10.725 -7.449 0.091 -1.271 O25 7P1 25 7P1 O26 O7 O 0 1 N N N -10.894 -22.020 8.569 -7.354 -0.522 1.175 O26 7P1 26 7P1 O27 O8 O 0 1 N N N -9.584 -23.909 9.071 -7.971 1.858 0.604 O27 7P1 27 7P1 H1 H1 H 0 1 N N N 2.234 -20.286 7.450 7.548 -0.044 2.028 H1 7P1 28 7P1 H2 H2 H 0 1 N N N 2.964 -19.413 3.340 6.611 2.783 0.303 H2 7P1 29 7P1 H3 H3 H 0 1 N N N 1.847 -19.631 1.152 5.366 4.342 -1.128 H3 7P1 30 7P1 H4 H4 H 0 1 N N N -0.571 -20.093 1.045 3.168 3.712 -2.033 H4 7P1 31 7P1 H5 H5 H 0 1 N N N -1.871 -20.351 3.120 2.193 1.518 -1.514 H5 7P1 32 7P1 H6 H6 H 0 1 N N N -0.364 -20.259 6.489 3.881 -1.098 0.206 H6 7P1 33 7P1 H7 H7 H 0 1 N N N -2.703 -18.762 4.197 1.496 1.537 0.354 H7 7P1 34 7P1 H8 H8 H 0 1 N N N -5.144 -18.821 4.465 -0.940 1.232 0.310 H8 7P1 35 7P1 H9 H9 H 0 1 N N N -4.727 -21.547 7.720 -0.440 -2.934 -0.488 H9 7P1 36 7P1 H10 H10 H 0 1 N N N -1.918 -23.166 8.845 2.359 -4.913 -0.786 H10 7P1 37 7P1 H11 H11 H 0 1 N N N -7.454 -21.907 5.685 -2.749 0.549 1.096 H11 7P1 38 7P1 H12 H12 H 0 1 N N N -6.464 -22.003 7.181 -2.759 0.883 -0.653 H12 7P1 39 7P1 H13 H13 H 0 1 N N N -8.502 -19.945 7.442 -4.694 -0.643 -0.933 H13 7P1 40 7P1 H14 H14 H 0 1 N N N -9.249 -21.510 6.975 -4.683 -0.977 0.815 H14 7P1 41 7P1 H15 H15 H 0 1 N N N -7.313 -22.215 8.883 -5.081 1.426 1.277 H15 7P1 42 7P1 H16 H16 H 0 1 N N N -8.030 -20.696 9.520 -5.091 1.761 -0.472 H16 7P1 43 7P1 H17 H17 H 0 1 N N N -10.942 -21.969 10.787 -7.294 0.761 -1.952 H17 7P1 44 7P1 H18 H18 H 0 1 N N N -10.310 -24.192 8.527 -8.924 1.695 0.586 H18 7P1 45 # 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 7P1 C07 C06 DOUB Y N 1 7P1 C07 C08 SING Y N 2 7P1 C06 C05 SING Y N 3 7P1 C08 C09 DOUB Y N 4 7P1 C05 C01 DOUB Y N 5 7P1 C09 C01 SING Y N 6 7P1 C09 N10 SING N N 7 7P1 C01 C02 SING N N 8 7P1 C12 C13 DOUB Y N 9 7P1 C12 C11 SING Y N 10 7P1 C13 C14 SING Y N 11 7P1 N10 C11 SING N N 12 7P1 C11 C16 DOUB Y N 13 7P1 C02 O03 DOUB N N 14 7P1 C02 O04 SING N N 15 7P1 C14 O20 SING N N 16 7P1 C14 C15 DOUB Y N 17 7P1 O20 C21 SING N N 18 7P1 C21 C22 SING N N 19 7P1 C16 C15 SING Y N 20 7P1 C16 C17 SING N N 21 7P1 C22 C23 SING N N 22 7P1 C17 O18 DOUB N N 23 7P1 C17 O19 SING N N 24 7P1 O26 P24 DOUB N N 25 7P1 C23 P24 SING N N 26 7P1 O27 P24 SING N N 27 7P1 P24 O25 SING N N 28 7P1 O04 H1 SING N N 29 7P1 C05 H2 SING N N 30 7P1 C06 H3 SING N N 31 7P1 C07 H4 SING N N 32 7P1 C08 H5 SING N N 33 7P1 N10 H6 SING N N 34 7P1 C12 H7 SING N N 35 7P1 C13 H8 SING N N 36 7P1 C15 H9 SING N N 37 7P1 O19 H10 SING N N 38 7P1 C21 H11 SING N N 39 7P1 C21 H12 SING N N 40 7P1 C22 H13 SING N N 41 7P1 C22 H14 SING N N 42 7P1 C23 H15 SING N N 43 7P1 C23 H16 SING N N 44 7P1 O25 H17 SING N N 45 7P1 O27 H18 SING N N 46 # 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 7P1 SMILES ACDLabs 12.01 "c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCP(O)(=O)O)C(=O)O" 7P1 InChI InChI 1.03 "InChI=1S/C17H18NO8P/c19-16(20)12-4-1-2-5-14(12)18-15-7-6-11(10-13(15)17(21)22)26-8-3-9-27(23,24)25/h1-2,4-7,10,18H,3,8-9H2,(H,19,20)(H,21,22)(H2,23,24,25)" 7P1 InChIKey InChI 1.03 NQOSCSDORDCLER-UHFFFAOYSA-N 7P1 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1Nc2ccc(OCCC[P](O)(O)=O)cc2C(O)=O" 7P1 SMILES CACTVS 3.385 "OC(=O)c1ccccc1Nc2ccc(OCCC[P](O)(O)=O)cc2C(O)=O" 7P1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)C(=O)O)Nc2ccc(cc2C(=O)O)OCCCP(=O)(O)O" 7P1 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)C(=O)O)Nc2ccc(cc2C(=O)O)OCCCP(=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 7P1 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)benzoic acid" 7P1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)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 7P1 "Create component" 2015-05-27 RCSB 7P1 "Initial release" 2016-06-01 RCSB #