data_IMB
# 
_chem_comp.id                                    IMB 
_chem_comp.name                                  "[(ISOQUINOLIN-1-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 N2 O6 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(3-ISOQUINOLYLAMINE) METHYLENE-1,1-BISPHOSPHONATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-04-20 
_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                        318.160 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IMB 
_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 
IMB N1  N1  N 0 1 Y N N 21.446 19.419 28.572 -1.187 1.246  -1.170 N1  IMB 1  
IMB C2  C2  C 0 1 Y N N 21.619 19.363 27.175 -0.178 0.398  -1.221 C2  IMB 2  
IMB C3  C3  C 0 1 Y N N 22.333 20.465 26.550 0.289  -0.059 -2.473 C3  IMB 3  
IMB C4  C4  C 0 1 Y N N 22.810 21.528 27.371 -0.354 0.405  -3.647 C4  IMB 4  
IMB C5  C5  C 0 1 Y N N 22.612 21.532 28.750 -1.424 1.310  -3.507 C5  IMB 5  
IMB C6  C6  C 0 1 Y N N 21.930 20.479 29.350 -1.799 1.696  -2.258 C6  IMB 6  
IMB C9  C9  C 0 1 Y N N 22.543 20.543 25.130 1.353  -0.964 -2.583 C9  IMB 7  
IMB C10 C10 C 0 1 Y N N 23.214 21.664 24.564 1.758  -1.377 -3.818 C10 IMB 8  
IMB C11 C11 C 0 1 Y N N 23.684 22.715 25.401 1.128  -0.916 -4.972 C11 IMB 9  
IMB C12 C12 C 0 1 Y N N 23.484 22.650 26.807 0.088  -0.039 -4.900 C12 IMB 10 
IMB N17 N17 N 0 1 N N N 21.079 18.222 26.550 0.423  -0.037 -0.052 N17 IMB 11 
IMB C18 C18 C 0 1 N N N 21.132 17.857 25.136 -0.060 0.443  1.243  C18 IMB 12 
IMB P20 P20 P 0 1 N N N 19.471 17.543 24.458 1.320  0.478  2.433  P20 IMB 13 
IMB P21 P21 P 0 1 N N N 22.170 16.399 24.937 -1.364 -0.672 1.858  P21 IMB 14 
IMB O23 O23 O 0 1 N N N 22.246 16.008 23.446 -2.485 -0.700 0.892  O23 IMB 15 
IMB O25 O25 O 0 1 N N N 21.657 15.315 25.729 -0.764 -2.157 2.026  O25 IMB 16 
IMB O26 O26 O 0 1 N N N 23.588 16.638 25.521 -1.896 -0.144 3.282  O26 IMB 17 
IMB O28 O28 O 0 1 N N N 19.573 17.149 22.963 0.788  1.006  3.857  O28 IMB 18 
IMB O30 O30 O 0 1 N N N 18.623 18.708 24.616 1.872  -0.886 2.587  O30 IMB 19 
IMB O31 O31 O 0 1 N N N 18.741 16.437 25.267 2.471  1.464  1.890  O31 IMB 20 
IMB H5  H5  H 0 1 N N N 22.994 22.365 29.364 -1.939 1.690  -4.377 H5  IMB 21 
IMB H6  H6  H 0 1 N N N 21.773 20.485 30.442 -2.619 2.390  -2.148 H6  IMB 22 
IMB H9  H9  H 0 1 N N N 22.186 19.736 24.469 1.850  -1.330 -1.697 H9  IMB 23 
IMB H10 H10 H 0 1 N N N 23.370 21.718 23.474 2.580  -2.072 -3.902 H10 IMB 24 
IMB H11 H11 H 0 1 N N N 24.204 23.582 24.959 1.470  -1.260 -5.937 H11 IMB 25 
IMB H12 H12 H 0 1 N N N 23.849 23.464 27.456 -0.392 0.309  -5.803 H12 IMB 26 
IMB H17 H17 H 0 1 N N N 20.090 18.213 26.800 1.164  -0.661 -0.092 H17 IMB 27 
IMB H18 H18 H 0 1 N N N 21.567 18.713 24.569 -0.467 1.448  1.129  H18 IMB 28 
IMB H25 H25 H 0 1 N N N 22.205 14.546 25.624 -1.483 -2.714 2.352  H25 IMB 29 
IMB H26 H26 H 0 1 N N N 24.136 15.869 25.416 -1.136 -0.141 3.881  H26 IMB 30 
IMB H28 H28 H 0 1 N N N 18.707 16.985 22.609 1.548  1.009  4.456  H28 IMB 31 
IMB H31 H31 H 0 1 N N N 17.875 16.273 24.913 2.071  2.340  1.803  H31 IMB 32 
# 
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 
IMB N1  C2  DOUB Y N 1  
IMB N1  C6  SING Y N 2  
IMB C2  C3  SING Y N 3  
IMB C2  N17 SING N N 4  
IMB C3  C4  DOUB Y N 5  
IMB C3  C9  SING Y N 6  
IMB C4  C5  SING Y N 7  
IMB C4  C12 SING Y N 8  
IMB C5  C6  DOUB Y N 9  
IMB C5  H5  SING N N 10 
IMB C6  H6  SING N N 11 
IMB C9  C10 DOUB Y N 12 
IMB C9  H9  SING N N 13 
IMB C10 C11 SING Y N 14 
IMB C10 H10 SING N N 15 
IMB C11 C12 DOUB Y N 16 
IMB C11 H11 SING N N 17 
IMB C12 H12 SING N N 18 
IMB N17 C18 SING N N 19 
IMB N17 H17 SING N N 20 
IMB C18 P20 SING N N 21 
IMB C18 P21 SING N N 22 
IMB C18 H18 SING N N 23 
IMB P20 O28 SING N N 24 
IMB P20 O30 DOUB N N 25 
IMB P20 O31 SING N N 26 
IMB P21 O23 DOUB N N 27 
IMB P21 O25 SING N N 28 
IMB P21 O26 SING N N 29 
IMB O25 H25 SING N N 30 
IMB O26 H26 SING N N 31 
IMB O28 H28 SING N N 32 
IMB O31 H31 SING N N 33 
# 
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 
IMB SMILES           ACDLabs              10.04 O=P(O)(O)C(Nc2nccc1ccccc12)P(=O)(O)O                                                                                                      
IMB InChI            InChI                1.02b InChI=1/C10H12N2O6P2/c13-19(14,15)10(20(16,17)18)12-9-8-4-2-1-3-7(8)5-6-11-9/h1-6,10H,(H,11,12)(H2,13,14,15)(H2,16,17,18)/f/h12-14,16-17H 
IMB InChIKey         InChI                1.02b JPVMIOWESIQIGB-IKPGDZMECM                                                                                                                 
IMB SMILES_CANONICAL CACTVS               3.341 O[P](O)(=O)C(Nc1nccc2ccccc12)[P](O)(O)=O                                                                                                  
IMB SMILES           CACTVS               3.341 O[P](O)(=O)C(Nc1nccc2ccccc12)[P](O)(O)=O                                                                                                  
IMB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)ccnc2NC(P(=O)(O)O)P(=O)(O)O                                                                                                    
IMB SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)ccnc2NC(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 
IMB "SYSTEMATIC NAME" ACDLabs              10.04 "[(isoquinolin-1-ylamino)methanediyl]bis(phosphonic acid)"  
IMB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(isoquinolin-1-ylamino)-phosphono-methyl]phosphonic acid" 
# 
