data_RIS
# 
_chem_comp.id                                    RIS 
_chem_comp.name                                  "1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-12-17 
_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                        283.112 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RIS 
_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        1RQJ 
_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 
RIS O12  O12  O 0 1 N N N 57.820 74.304 11.572 -1.782 -2.872 -0.640 O12  RIS 1  
RIS P9   P9   P 0 1 N N N 58.623 73.691 10.433 -1.283 -2.401 0.824  P9   RIS 2  
RIS O11  O11  O 0 1 N N N 58.329 74.511 8.992  -2.061 -1.273 1.433  O11  RIS 3  
RIS O10  O10  O 0 1 N N N 58.206 72.094 10.263 -1.285 -3.772 1.679  O10  RIS 4  
RIS C8   C8   C 0 1 N N N 60.334 73.798 10.791 0.512  -2.044 0.553  C8   RIS 5  
RIS O13  O13  O 0 1 N N N 61.051 73.167 9.710  0.908  -1.644 1.865  O13  RIS 6  
RIS P14  P14  P 0 1 N N N 60.832 75.467 10.955 1.682  -3.382 0.138  P14  RIS 7  
RIS O16  O16  O 0 1 N N N 60.487 76.175 9.664  1.135  -3.926 -1.283 O16  RIS 8  
RIS O15  O15  O 0 1 N N N 60.014 76.127 12.259 1.286  -4.570 1.160  O15  RIS 9  
RIS O17  O17  O 0 1 N N N 62.473 75.654 11.235 3.132  -3.001 0.163  O17  RIS 10 
RIS C7   C7   C 0 1 N N N 60.517 73.036 12.110 0.597  -0.828 -0.405 C7   RIS 11 
RIS C2   C2   C 0 1 Y N N 61.916 72.843 12.658 1.950  -0.183 -0.567 C2   RIS 12 
RIS C1   C1   C 0 1 Y N N 62.030 72.693 14.038 2.334  0.848  0.266  C1   RIS 13 
RIS C6   C6   C 0 1 Y N N 63.284 72.496 14.614 3.588  1.424  0.092  C6   RIS 14 
RIS C5   C5   C 0 1 Y N N 64.396 72.454 13.790 4.395  0.928  -0.919 C5   RIS 15 
RIS N4   N4   N 0 1 Y N N 64.272 72.597 12.461 4.038  -0.081 -1.745 N4   RIS 16 
RIS C3   C3   C 0 1 Y N N 63.073 72.787 11.887 2.813  -0.615 -1.546 C3   RIS 17 
RIS H12  H12  H 0 1 N N N 57.986 73.841 12.385 -2.731 -3.086 -0.772 H12  RIS 18 
RIS H13  H13  H 0 1 N N N 61.979 73.225 9.904  1.870  -1.501 1.860  H13  RIS 19 
RIS H16  H16  H 0 1 N N N 60.757 77.081 9.753  1.629  -4.641 -1.739 H16  RIS 20 
RIS H15  H15  H 0 1 N N N 60.284 77.033 12.348 1.806  -5.401 1.146  H15  RIS 21 
RIS HC71 1HC7 H 0 0 N N N 60.026 72.039 12.020 0.235  -1.139 -1.393 HC71 RIS 22 
RIS HC72 2HC7 H 0 0 N N N 59.888 73.519 12.894 -0.100 -0.048 -0.070 HC72 RIS 23 
RIS HC1  HC1  H 0 1 N N N 61.129 72.730 14.673 1.679  1.216  1.051  HC1  RIS 24 
RIS HC6  HC6  H 0 1 N N N 63.395 72.375 15.705 3.923  2.236  0.728  HC6  RIS 25 
RIS HC5  HC5  H 0 1 N N N 65.407 72.303 14.203 5.381  1.343  -1.096 HC5  RIS 26 
RIS HC3  HC3  H 0 1 N N N 63.039 72.896 10.790 2.553  -1.422 -2.225 HC3  RIS 27 
RIS HO1  HO1  H 0 1 N N N 58.126 71.884 9.340  -2.142 -4.148 1.971  HO1  RIS 28 
# 
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 
RIS O12 P9   SING N N 1  
RIS O12 H12  SING N N 2  
RIS P9  O11  DOUB N N 3  
RIS P9  O10  SING N N 4  
RIS P9  C8   SING N N 5  
RIS C8  O13  SING N N 6  
RIS C8  P14  SING N N 7  
RIS C8  C7   SING N N 8  
RIS O13 H13  SING N N 9  
RIS P14 O16  SING N N 10 
RIS P14 O15  SING N N 11 
RIS P14 O17  DOUB N N 12 
RIS O16 H16  SING N N 13 
RIS O15 H15  SING N N 14 
RIS C7  C2   SING N N 15 
RIS C7  HC71 SING N N 16 
RIS C7  HC72 SING N N 17 
RIS C2  C1   DOUB Y N 18 
RIS C2  C3   SING Y N 19 
RIS C1  C6   SING Y N 20 
RIS C1  HC1  SING N N 21 
RIS C6  C5   DOUB Y N 22 
RIS C6  HC6  SING N N 23 
RIS C5  N4   SING Y N 24 
RIS C5  HC5  SING N N 25 
RIS N4  C3   DOUB Y N 26 
RIS C3  HC3  SING N N 27 
RIS HO1 O10  SING N N 28 
# 
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 
RIS SMILES           ACDLabs              10.04 O=P(O)(O)C(O)(P(=O)(O)O)Cc1cccnc1                                                                                        
RIS InChI            InChI                1.02b InChI=1/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)/f/h10-11,13-14H 
RIS InChIKey         InChI                1.02b IIDJRNMFWXDHID-WZXCJNMECG                                                                                                
RIS SMILES_CANONICAL CACTVS               3.341 OC(Cc1cccnc1)([P](O)(O)=O)[P](O)(O)=O                                                                                    
RIS SMILES           CACTVS               3.341 OC(Cc1cccnc1)([P](O)(O)=O)[P](O)(O)=O                                                                                    
RIS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cnc1)CC(O)(P(=O)(O)O)P(=O)(O)O                                                                                      
RIS SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cnc1)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 
RIS "SYSTEMATIC NAME" ACDLabs              10.04 "(1-hydroxy-2-pyridin-3-ylethane-1,1-diyl)bis(phosphonic acid)" 
RIS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1-hydroxy-1-phosphono-2-pyridin-3-yl-ethyl)phosphonic acid"   
# 
