data_7P2 # _chem_comp.id 7P2 _chem_comp.name "2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 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 409.327 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7P2 _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 5BO3 _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 7P2 C01 C1 C 0 1 Y N N 1.694 -19.423 5.478 -5.297 1.570 -0.203 C01 7P2 1 7P2 C02 C2 C 0 1 N N N 1.932 -19.161 6.951 -6.129 0.772 -1.121 C02 7P2 2 7P2 O03 O1 O 0 1 N N N 1.450 -19.922 7.825 -7.323 1.244 -1.531 O03 7P2 3 7P2 O04 O2 O 0 1 N N N 2.636 -18.178 7.310 -5.738 -0.311 -1.509 O04 7P2 4 7P2 C05 C3 C 0 1 Y N N 2.717 -19.133 4.593 -5.681 2.867 0.147 C05 7P2 5 7P2 C06 C4 C 0 1 Y N N 2.551 -19.362 3.237 -4.899 3.607 1.006 C06 7P2 6 7P2 C07 C5 C 0 1 Y N N 1.359 -19.874 2.756 -3.732 3.072 1.527 C07 7P2 7 7P2 C08 C6 C 0 1 Y N N 0.335 -20.173 3.641 -3.338 1.793 1.192 C08 7P2 8 7P2 C09 C7 C 0 1 Y N N 0.489 -19.942 4.995 -4.116 1.029 0.331 C09 7P2 9 7P2 N10 N1 N 0 1 N N N -0.554 -20.261 5.906 -3.723 -0.260 -0.008 N10 7P2 10 7P2 C11 C8 C 0 1 Y N N -1.949 -20.161 5.646 -2.378 -0.612 0.042 C11 7P2 11 7P2 C12 C9 C 0 1 Y N N -2.498 -19.341 4.665 -1.396 0.361 -0.098 C12 7P2 12 7P2 C13 C10 C 0 1 Y N N -3.880 -19.292 4.498 -0.063 0.012 -0.049 C13 7P2 13 7P2 C14 C11 C 0 1 Y N N -4.718 -20.047 5.313 0.310 -1.314 0.141 C14 7P2 14 7P2 C15 C12 C 0 1 Y N N -4.166 -20.852 6.284 -0.652 -2.294 0.282 C15 7P2 15 7P2 C16 C13 C 0 1 Y N N -2.803 -20.900 6.449 -2.007 -1.951 0.241 C16 7P2 16 7P2 C17 C14 C 0 1 N N N -2.294 -21.804 7.543 -3.040 -2.990 0.397 C17 7P2 17 7P2 O18 O3 O 0 1 N N N -1.060 -21.996 7.704 -4.212 -2.676 0.465 O18 7P2 18 7P2 O19 O4 O 0 1 N N N -3.136 -22.344 8.302 -2.685 -4.288 0.465 O19 7P2 19 7P2 C20 C15 C 0 1 N N N -6.919 -20.622 6.132 2.572 -0.584 0.033 C20 7P2 20 7P2 C21 C16 C 0 1 N N N -8.341 -20.118 6.002 3.992 -1.147 0.113 C21 7P2 21 7P2 C22 C17 C 0 1 N N N -9.296 -21.099 6.651 5.002 -0.010 -0.052 C22 7P2 22 7P2 C23 C18 C 0 1 N N N -9.034 -21.197 8.129 6.422 -0.573 0.027 C23 7P2 23 7P2 P24 P1 P 0 1 N N N -10.113 -22.483 8.822 7.625 0.782 -0.169 P24 7P2 24 7P2 O25 O5 O 0 1 N N N -9.934 -23.819 8.203 7.351 1.834 0.835 O25 7P2 25 7P2 O26 O6 O 0 1 N N N -9.668 -22.738 10.212 9.116 0.212 0.045 O26 7P2 26 7P2 O27 O7 O 0 1 N N N -11.620 -22.012 8.737 7.496 1.405 -1.648 O27 7P2 27 7P2 O28 O8 O 0 1 N N N -6.117 -19.995 5.147 1.628 -1.646 0.187 O28 7P2 28 7P2 H1 H1 H 0 1 N N N 1.709 -19.618 8.687 -7.833 0.686 -2.133 H1 7P2 29 7P2 H2 H2 H 0 1 N N N 3.648 -18.727 4.960 -6.590 3.289 -0.257 H2 7P2 30 7P2 H3 H3 H 0 1 N N N 3.356 -19.140 2.552 -5.197 4.610 1.275 H3 7P2 31 7P2 H4 H4 H 0 1 N N N 1.227 -20.040 1.697 -3.126 3.661 2.200 H4 7P2 32 7P2 H5 H5 H 0 1 N N N -0.590 -20.589 3.270 -2.427 1.384 1.602 H5 7P2 33 7P2 H6 H6 H 0 1 N N N -0.283 -20.585 6.812 -4.386 -0.914 -0.279 H6 7P2 34 7P2 H7 H7 H 0 1 N N N -1.855 -18.744 4.035 -1.678 1.393 -0.246 H7 7P2 35 7P2 H8 H8 H 0 1 N N N -4.305 -18.663 3.730 0.696 0.773 -0.159 H8 7P2 36 7P2 H9 H9 H 0 1 N N N -4.806 -21.447 6.918 -0.359 -3.323 0.429 H9 7P2 37 7P2 H10 H10 H 0 1 N N N -2.685 -22.871 8.952 -3.397 -4.934 0.568 H10 7P2 38 7P2 H11 H11 H 0 1 N N N -6.899 -21.712 5.985 2.426 0.149 0.827 H11 7P2 39 7P2 H12 H12 H 0 1 N N N -6.532 -20.380 7.133 2.424 -0.104 -0.934 H12 7P2 40 7P2 H13 H13 H 0 1 N N N -8.429 -19.140 6.499 4.139 -1.627 1.080 H13 7P2 41 7P2 H14 H14 H 0 1 N N N -8.595 -20.012 4.937 4.137 -1.880 -0.682 H14 7P2 42 7P2 H15 H15 H 0 1 N N N -10.329 -20.758 6.489 4.854 0.470 -1.020 H15 7P2 43 7P2 H16 H16 H 0 1 N N N -9.161 -22.090 6.194 4.857 0.723 0.742 H16 7P2 44 7P2 H17 H17 H 0 1 N N N -7.981 -21.463 8.302 6.569 -1.053 0.995 H17 7P2 45 7P2 H18 H18 H 0 1 N N N -9.252 -20.232 8.609 6.567 -1.306 -0.767 H18 7P2 46 7P2 H19 H19 H 0 1 N N N -9.407 -23.647 10.300 9.809 0.880 -0.045 H19 7P2 47 7P2 H20 H20 H 0 1 N N N -12.137 -22.679 8.301 7.663 0.770 -2.358 H20 7P2 48 # 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 7P2 C07 C06 DOUB Y N 1 7P2 C07 C08 SING Y N 2 7P2 C06 C05 SING Y N 3 7P2 C08 C09 DOUB Y N 4 7P2 C13 C12 DOUB Y N 5 7P2 C13 C14 SING Y N 6 7P2 C05 C01 DOUB Y N 7 7P2 C12 C11 SING Y N 8 7P2 C09 C01 SING Y N 9 7P2 C09 N10 SING N N 10 7P2 O28 C14 SING N N 11 7P2 O28 C20 SING N N 12 7P2 C14 C15 DOUB Y N 13 7P2 C01 C02 SING N N 14 7P2 C11 N10 SING N N 15 7P2 C11 C16 DOUB Y N 16 7P2 C21 C20 SING N N 17 7P2 C21 C22 SING N N 18 7P2 C15 C16 SING Y N 19 7P2 C16 C17 SING N N 20 7P2 C22 C23 SING N N 21 7P2 C02 O04 DOUB N N 22 7P2 C02 O03 SING N N 23 7P2 C17 O18 DOUB N N 24 7P2 C17 O19 SING N N 25 7P2 C23 P24 SING N N 26 7P2 O25 P24 DOUB N N 27 7P2 O27 P24 SING N N 28 7P2 P24 O26 SING N N 29 7P2 O03 H1 SING N N 30 7P2 C05 H2 SING N N 31 7P2 C06 H3 SING N N 32 7P2 C07 H4 SING N N 33 7P2 C08 H5 SING N N 34 7P2 N10 H6 SING N N 35 7P2 C12 H7 SING N N 36 7P2 C13 H8 SING N N 37 7P2 C15 H9 SING N N 38 7P2 O19 H10 SING N N 39 7P2 C20 H11 SING N N 40 7P2 C20 H12 SING N N 41 7P2 C21 H13 SING N N 42 7P2 C21 H14 SING N N 43 7P2 C22 H15 SING N N 44 7P2 C22 H16 SING N N 45 7P2 C23 H17 SING N N 46 7P2 C23 H18 SING N N 47 7P2 O26 H19 SING N N 48 7P2 O27 H20 SING N N 49 # 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 7P2 SMILES ACDLabs 12.01 "c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCCP(O)(=O)O)C(=O)O" 7P2 InChI InChI 1.03 "InChI=1S/C18H20NO8P/c20-17(21)13-5-1-2-6-15(13)19-16-8-7-12(11-14(16)18(22)23)27-9-3-4-10-28(24,25)26/h1-2,5-8,11,19H,3-4,9-10H2,(H,20,21)(H,22,23)(H2,24,25,26)" 7P2 InChIKey InChI 1.03 VJUHVFNGPLDDFZ-UHFFFAOYSA-N 7P2 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1Nc2ccc(OCCCC[P](O)(O)=O)cc2C(O)=O" 7P2 SMILES CACTVS 3.385 "OC(=O)c1ccccc1Nc2ccc(OCCCC[P](O)(O)=O)cc2C(O)=O" 7P2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)C(=O)O)Nc2ccc(cc2C(=O)O)OCCCCP(=O)(O)O" 7P2 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)C(=O)O)Nc2ccc(cc2C(=O)O)OCCCCP(=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 7P2 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid" 7P2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)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 7P2 "Create component" 2015-05-27 RCSB 7P2 "Initial release" 2016-06-01 RCSB #