data_AAH # _chem_comp.id AAH _chem_comp.name ;1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 N2 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 346.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AAH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1FL6 _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 AAH C1 C1 C 0 1 Y N N 62.125 47.518 15.133 0.159 6.261 -0.232 C1 AAH 1 AAH C2 C2 C 0 1 Y N N 61.642 46.306 15.707 -0.389 5.609 -1.336 C2 AAH 2 AAH C3 C3 C 0 1 Y N N 62.163 45.028 15.237 0.159 4.406 -1.766 C3 AAH 3 AAH C4 C4 C 0 1 Y N N 63.133 45.016 14.220 1.247 3.846 -1.107 C4 AAH 4 AAH C5 C5 C 0 1 Y N N 63.618 46.236 13.643 1.795 4.498 -0.003 C5 AAH 5 AAH C6 C6 C 0 1 Y N N 63.118 47.484 14.097 1.251 5.706 0.435 C6 AAH 6 AAH N7 N7 N 1 1 N N N 63.629 48.778 13.491 1.809 6.369 1.560 N7 AAH 7 AAH O8 O8 O 0 1 N N N 63.218 49.821 13.860 2.791 5.852 2.145 O8 AAH 8 AAH O9 O9 O -1 1 N N N 64.469 48.781 12.638 1.305 7.454 1.938 O9 AAH 9 AAH C10 C10 C 0 1 N N N 61.641 43.705 15.855 -0.432 3.704 -2.955 C10 AAH 10 AAH N11 N11 N 0 1 N N R 62.066 43.329 17.251 -1.905 3.670 -2.899 N11 AAH 11 AAH C12 C12 C 0 1 N N N 61.203 43.937 18.346 -2.451 3.050 -4.118 C12 AAH 12 AAH P13 P13 P 0 1 N N N 60.080 42.861 19.358 -1.953 4.141 -5.440 P13 AAH 13 AAH O14 O14 O 0 1 N N N 59.017 42.131 18.490 -0.479 4.342 -5.624 O14 AAH 14 AAH O15 O15 O 0 1 N N N 60.880 41.699 20.160 -2.803 5.492 -5.178 O15 AAH 15 AAH O16 O16 O 0 1 N N N 59.419 43.751 20.301 -2.697 3.496 -6.725 O16 AAH 16 AAH C17 C17 C 0 1 N N N 63.569 43.605 17.581 -2.343 2.977 -1.719 C17 AAH 17 AAH C18 C18 C 0 1 N N N 64.364 42.319 17.834 -3.861 2.980 -1.559 C18 AAH 18 AAH C19 C19 C 0 1 N N N 65.131 41.916 16.568 -4.447 4.395 -1.494 C19 AAH 19 AAH C20 C20 C 0 1 N N N 64.597 40.572 16.060 -5.965 4.389 -1.329 C20 AAH 20 AAH C21 C21 C 0 1 N N N 65.659 39.502 16.251 -6.550 5.779 -1.334 C21 AAH 21 AAH O22 O22 O 0 1 N N N 65.757 38.805 17.440 -7.893 5.781 -1.141 O22 AAH 22 AAH O23 O23 O 0 1 N N N 66.436 39.268 15.332 -5.891 6.798 -1.497 O23 AAH 23 AAH H1 H1 H 0 1 N N N 61.729 48.483 15.491 -0.274 7.202 0.099 H1 AAH 24 AAH H2 H2 H 0 1 N N N 60.878 46.356 16.501 -1.240 6.049 -1.849 H2 AAH 25 AAH H4 H4 H 0 1 N N N 63.516 44.042 13.872 1.677 2.906 -1.441 H4 AAH 26 AAH H5 H5 H 0 1 N N N 64.379 46.214 12.845 2.646 4.054 0.508 H5 AAH 27 AAH H101 1H10 H 0 0 N N N 60.527 43.702 15.807 -0.141 4.207 -3.883 H101 AAH 28 AAH H102 2H10 H 0 0 N N N 61.891 42.864 15.166 -0.075 2.671 -3.018 H102 AAH 29 AAH H121 1H12 H 0 0 N N N 61.865 44.503 19.040 -2.114 2.019 -4.271 H121 AAH 30 AAH H122 2H12 H 0 0 N N N 60.593 44.756 17.898 -3.548 3.044 -4.097 H122 AAH 31 AAH HO5 HO5 H 0 1 N N N 60.305 41.148 20.678 -2.680 6.255 -5.783 HO5 AAH 32 AAH HO6 HO6 H 0 1 N N N 58.844 43.200 20.819 -2.556 3.901 -7.607 HO6 AAH 33 AAH H171 1H17 H 0 0 N N N 64.047 44.220 16.784 -1.948 1.958 -1.763 H171 AAH 34 AAH H172 2H17 H 0 0 N N N 63.667 44.311 18.438 -1.883 3.485 -0.865 H172 AAH 35 AAH H181 1H18 H 0 0 N N N 65.037 42.411 18.718 -4.299 2.453 -2.416 H181 AAH 36 AAH H182 2H18 H 0 0 N N N 63.714 41.493 18.208 -4.136 2.418 -0.659 H182 AAH 37 AAH H191 1H19 H 0 0 N N N 65.098 42.707 15.783 -3.986 4.955 -0.673 H191 AAH 38 AAH H192 2H19 H 0 0 N N N 66.234 41.899 16.729 -4.202 4.927 -2.422 H192 AAH 39 AAH H201 1H20 H 0 0 N N N 63.628 40.295 16.537 -6.436 3.816 -2.136 H201 AAH 40 AAH H202 2H20 H 0 0 N N N 64.242 40.630 15.004 -6.253 3.895 -0.394 H202 AAH 41 AAH HO2 HO2 H 0 1 N N N 66.420 38.136 17.559 -8.312 6.668 -1.141 HO2 AAH 42 # 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 AAH C1 C2 DOUB Y N 1 AAH C1 C6 SING Y N 2 AAH C1 H1 SING N N 3 AAH C2 C3 SING Y N 4 AAH C2 H2 SING N N 5 AAH C3 C4 DOUB Y N 6 AAH C3 C10 SING N N 7 AAH C4 C5 SING Y N 8 AAH C4 H4 SING N N 9 AAH C5 C6 DOUB Y N 10 AAH C5 H5 SING N N 11 AAH C6 N7 SING N N 12 AAH N7 O8 DOUB N N 13 AAH N7 O9 SING N N 14 AAH C10 N11 SING N N 15 AAH C10 H101 SING N N 16 AAH C10 H102 SING N N 17 AAH N11 C12 SING N N 18 AAH N11 C17 SING N N 19 AAH C12 P13 SING N N 20 AAH C12 H121 SING N N 21 AAH C12 H122 SING N N 22 AAH P13 O14 DOUB N N 23 AAH P13 O15 SING N N 24 AAH P13 O16 SING N N 25 AAH O15 HO5 SING N N 26 AAH O16 HO6 SING N N 27 AAH C17 C18 SING N N 28 AAH C17 H171 SING N N 29 AAH C17 H172 SING N N 30 AAH C18 C19 SING N N 31 AAH C18 H181 SING N N 32 AAH C18 H182 SING N N 33 AAH C19 C20 SING N N 34 AAH C19 H191 SING N N 35 AAH C19 H192 SING N N 36 AAH C20 C21 SING N N 37 AAH C20 H201 SING N N 38 AAH C20 H202 SING N N 39 AAH C21 O22 SING N N 40 AAH C21 O23 DOUB N N 41 AAH O22 HO2 SING N N 42 # 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 AAH SMILES ACDLabs 10.04 "[O-][N+](=O)c1ccc(cc1)CN(CP(=O)(O)O)CCCCC(=O)O" AAH SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCCCN(Cc1ccc(cc1)[N+]([O-])=O)C[P](O)(O)=O" AAH SMILES CACTVS 3.341 "OC(=O)CCCCN(Cc1ccc(cc1)[N+]([O-])=O)C[P](O)(O)=O" AAH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[N@@](CCCCC(=O)O)CP(=O)(O)O)[N+](=O)[O-]" AAH SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CN(CCCCC(=O)O)CP(=O)(O)O)[N+](=O)[O-]" AAH InChI InChI 1.03 "InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)" AAH InChIKey InChI 1.03 RWVBLRUMXIXUAR-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 AAH "SYSTEMATIC NAME" ACDLabs 10.04 "5-[(4-nitrobenzyl)(phosphonomethyl)amino]pentanoic acid" AAH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[(4-nitrophenyl)methyl-(phosphonomethyl)amino]pentanoic 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 AAH "Create component" 1999-07-08 RCSB AAH "Modify descriptor" 2011-06-04 RCSB #