data_ZOL
# 
_chem_comp.id                                    ZOL 
_chem_comp.name                                  "ZOLEDRONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H10 N2 O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(1-HYDROXY-2-IMIDAZOL-1-YLETHYLIDENE)DIPHOSPHONIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-06 
_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                        272.090 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZOL 
_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        1ZW5 
_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 
ZOL O17 O17 O 0 1 N N N 17.348 33.943 -8.860  -0.194 -2.838 0.649  O17 ZOL 1  
ZOL P14 P14 P 0 1 N N N 16.144 34.196 -9.661  -0.602 -1.581 -0.270 P14 ZOL 2  
ZOL O16 O16 O 0 1 N N N 16.021 33.019 -10.636 0.570  -1.292 -1.335 O16 ZOL 3  
ZOL O15 O15 O 0 1 N N N 16.043 35.546 -10.342 -1.859 -1.884 -0.990 O15 ZOL 4  
ZOL C8  C8  C 0 1 N N N 14.954 34.290 -8.276  -0.843 -0.112 0.782  C8  ZOL 5  
ZOL P9  P9  P 0 1 N N N 15.358 35.693 -7.182  -1.094 1.355  -0.271 P9  ZOL 6  
ZOL O10 O10 O 0 1 N N N 14.465 35.689 -5.968  -1.307 2.652  0.659  O10 ZOL 7  
ZOL O11 O11 O 0 1 N N N 16.834 35.612 -6.737  0.198  1.571  -1.206 O11 ZOL 8  
ZOL O12 O12 O 0 1 N N N 15.042 36.909 -7.943  -2.290 1.154  -1.119 O12 ZOL 9  
ZOL O13 O13 O 0 1 N N N 13.641 34.500 -8.787  -1.990 -0.304 1.613  O13 ZOL 10 
ZOL C7  C7  C 0 1 N N N 14.921 33.043 -7.335  0.393  0.095  1.660  C7  ZOL 11 
ZOL N15 N15 N 0 1 Y N N 14.591 31.764 -7.984  1.579  0.221  0.810  N15 ZOL 12 
ZOL C16 C16 C 0 1 Y N N 13.713 31.557 -8.978  2.373  -0.786 0.386  C16 ZOL 13 
ZOL N17 N17 N 0 1 Y N N 13.718 30.255 -9.293  3.325  -0.286 -0.353 N17 ZOL 14 
ZOL C18 C18 C 0 1 Y N N 14.570 29.633 -8.459  3.180  1.046  -0.420 C18 ZOL 15 
ZOL C19 C19 C 0 1 Y N N 15.124 30.585 -7.644  2.094  1.383  0.301  C19 ZOL 16 
ZOL H17 H17 H 0 1 N N N 17.424 34.672 -8.255  0.660  -2.626 1.050  H17 ZOL 17 
ZOL H1  H1  H 0 1 N N N 15.241 33.182 -11.154 0.665  -2.092 -1.870 H1  ZOL 18 
ZOL H10 H10 H 0 1 N N N 14.675 36.419 -5.398  -0.507 2.747  1.194  H10 ZOL 19 
ZOL H11 H11 H 0 1 N N N 17.044 36.342 -6.167  0.024  2.355  -1.745 H11 ZOL 20 
ZOL H13 H13 H 0 1 N N N 13.022 34.548 -8.067  -2.082 0.493  2.152  H13 ZOL 21 
ZOL H71 1H7 H 0 1 N N N 15.888 32.953 -6.787  0.271  1.003  2.251  H71 ZOL 22 
ZOL H72 2H7 H 0 1 N N N 14.226 33.227 -6.482  0.513  -0.759 2.326  H72 ZOL 23 
ZOL H16 H16 H 0 1 N N N 13.089 32.330 -9.457  2.238  -1.833 0.616  H16 ZOL 24 
ZOL H18 H18 H 0 1 N N N 14.775 28.549 -8.445  3.822  1.728  -0.958 H18 ZOL 25 
ZOL H19 H19 H 0 1 N N N 15.872 30.428 -6.848  1.704  2.379  0.449  H19 ZOL 26 
# 
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 
ZOL O17 P14 SING N N 1  
ZOL O17 H17 SING N N 2  
ZOL P14 O16 SING N N 3  
ZOL P14 O15 DOUB N N 4  
ZOL P14 C8  SING N N 5  
ZOL O16 H1  SING N N 6  
ZOL C8  P9  SING N N 7  
ZOL C8  O13 SING N N 8  
ZOL C8  C7  SING N N 9  
ZOL P9  O10 SING N N 10 
ZOL P9  O11 SING N N 11 
ZOL P9  O12 DOUB N N 12 
ZOL O10 H10 SING N N 13 
ZOL O11 H11 SING N N 14 
ZOL O13 H13 SING N N 15 
ZOL C7  N15 SING N N 16 
ZOL C7  H71 SING N N 17 
ZOL C7  H72 SING N N 18 
ZOL N15 C16 SING Y N 19 
ZOL N15 C19 SING Y N 20 
ZOL C16 N17 DOUB Y N 21 
ZOL C16 H16 SING N N 22 
ZOL N17 C18 SING Y N 23 
ZOL C18 C19 DOUB Y N 24 
ZOL C18 H18 SING N N 25 
ZOL C19 H19 SING N N 26 
# 
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 
ZOL SMILES           ACDLabs              10.04 O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O                                                                                     
ZOL InChI            InChI                1.02b InChI=1/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)/f/h9-10,12-13H 
ZOL InChIKey         InChI                1.02b XRASPMIURGNCCH-BZMATWFHCG                                                                                            
ZOL SMILES_CANONICAL CACTVS               3.341 OC(Cn1ccnc1)([P](O)(O)=O)[P](O)(O)=O                                                                                 
ZOL SMILES           CACTVS               3.341 OC(Cn1ccnc1)([P](O)(O)=O)[P](O)(O)=O                                                                                 
ZOL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cn(cn1)CC(O)(P(=O)(O)O)P(=O)(O)O                                                                                   
ZOL SMILES           "OpenEye OEToolkits" 1.5.0 c1cn(cn1)CC(O)(P(=O)(O)O)P(=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 
ZOL "SYSTEMATIC NAME" ACDLabs              10.04 "[1-hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl]bis(phosphonic acid)" 
ZOL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1-hydroxy-2-imidazol-1-yl-1-phosphono-ethyl)phosphonic acid"        
# 
