data_AHD
# 
_chem_comp.id                                    AHD 
_chem_comp.name                                  4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H9 N O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "ALENDRONATE, FOSAMAX (TM)" 
_chem_comp.pdbx_formal_charge                    -4 
_chem_comp.pdbx_initial_date                     2005-01-11 
_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                        245.064 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AHD 
_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        ? 
_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 
AHD C2   C2   C 0  1 N N N 46.705 51.497 203.213 2.296  -0.478 -0.227 C2   AHD 1  
AHD C3   C3   C 0  1 N N N 45.617 52.042 204.253 3.429  -1.271 0.428  C3   AHD 2  
AHD C7   C7   C 0  1 N N N 47.608 50.162 203.414 0.949  -1.040 0.232  C7   AHD 3  
AHD C8   C8   C 0  1 N N N 48.523 49.617 204.647 -0.184 -0.247 -0.422 C8   AHD 4  
AHD O12  O12  O -1 1 N N N 50.345 49.166 202.760 -1.950 -2.383 -0.404 O12  AHD 5  
AHD P9   P9   P 0  1 N N N 49.644 48.430 203.817 -1.789 -0.917 0.124  P9   AHD 6  
AHD O10  O10  O -1 1 N N N 48.812 47.504 203.116 -2.947 -0.027 -0.443 O10  AHD 7  
AHD O11  O11  O 0  1 N N N 50.387 48.076 205.109 -1.849 -0.917 1.690  O11  AHD 8  
AHD P14  P14  P 0  1 N N N 49.486 51.092 205.088 -0.059 1.505  0.065  P14  AHD 9  
AHD O15  O15  O -1 1 N N N 50.259 51.669 203.891 -0.171 1.624  1.623  O15  AHD 10 
AHD O16  O16  O -1 1 N N N 50.189 50.153 206.235 -1.219 2.317  -0.605 O16  AHD 11 
AHD O17  O17  O 0  1 N N N 48.437 52.106 205.525 1.320  2.081  -0.405 O17  AHD 12 
AHD O13  O13  O 0  1 N N N 47.332 49.317 205.277 -0.082 -0.355 -1.844 O13  AHD 13 
AHD N4   N4   N 0  1 N N N 44.705 52.977 203.468 4.723  -0.731 -0.013 N4   AHD 14 
AHD H21  1H2  H 0  1 N N N 47.414 52.336 203.023 2.371  0.570  0.064  H21  AHD 15 
AHD H22  2H2  H 0  1 N N N 46.183 51.385 202.234 2.374  -0.560 -1.311 H22  AHD 16 
AHD H31  1H3  H 0  1 N N N 46.067 52.517 205.156 3.355  -2.318 0.136  H31  AHD 17 
AHD H32  2H3  H 0  1 N N N 45.067 51.231 204.784 3.352  -1.188 1.512  H32  AHD 18 
AHD H71  1H7  H 0  1 N N N 48.303 50.170 202.542 0.875  -2.088 -0.059 H71  AHD 19 
AHD H72  2H7  H 0  1 N N N 46.903 49.323 203.207 0.872  -0.958 1.316  H72  AHD 20 
AHD H13  H13  H 0  1 N N N 47.866 48.999 205.996 -0.152 -1.295 -2.058 H13  AHD 21 
AHD HN41 1HN4 H 0  0 N N N 44.294 52.542 202.642 4.792  0.202  0.365  HN41 AHD 22 
AHD HN42 2HN4 H 0  0 N N N 44.012 53.324 204.131 5.436  -1.281 0.441  HN42 AHD 23 
# 
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 
AHD C2  C3   SING N N 1  
AHD C2  C7   SING N N 2  
AHD C2  H21  SING N N 3  
AHD C2  H22  SING N N 4  
AHD C3  N4   SING N N 5  
AHD C3  H31  SING N N 6  
AHD C3  H32  SING N N 7  
AHD C7  C8   SING N N 8  
AHD C7  H71  SING N N 9  
AHD C7  H72  SING N N 10 
AHD C8  P9   SING N N 11 
AHD C8  P14  SING N N 12 
AHD C8  O13  SING N N 13 
AHD O12 P9   SING N N 14 
AHD P9  O10  SING N N 15 
AHD P9  O11  DOUB N N 16 
AHD P14 O15  SING N N 17 
AHD P14 O16  SING N N 18 
AHD P14 O17  DOUB N N 19 
AHD O13 H13  SING N N 20 
AHD N4  HN41 SING N N 21 
AHD N4  HN42 SING N N 22 
# 
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 
AHD SMILES           ACDLabs              10.04 [O-]P([O-])(=O)C(O)(CCCN)P(=O)([O-])[O-]                                                                    
AHD InChI            InChI                1.02b InChI=1/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-4/fC4H9NO7P2/q-4 
AHD InChIKey         InChI                1.02b OGSPWJRAVKPPFI-SVUBZURGCS                                                                                   
AHD SMILES_CANONICAL CACTVS               3.341 NCCCC(O)([P]([O-])([O-])=O)[P]([O-])([O-])=O                                                                
AHD SMILES           CACTVS               3.341 NCCCC(O)([P]([O-])([O-])=O)[P]([O-])([O-])=O                                                                
AHD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])CN                                                                  
AHD SMILES           "OpenEye OEToolkits" 1.5.0 C(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])CN                                                                  
# 
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 
AHD "SYSTEMATIC NAME" ACDLabs              10.04 (4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonate) 
AHD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-amino-1,1-diphosphonato-butan-1-ol               
# 
