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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h16,20-21H 
AAH InChIKey         InChI                1.02b RWVBLRUMXIXUAR-AWMDRGOZCM                                                                                                                
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-]                                                                                           
# 
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" 
# 
