data_CBQ
# 
_chem_comp.id                                    CBQ 
_chem_comp.name                                  "[(5-CHLORO-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H9 Cl N2 O6 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[{(5-CHLORO-2-PYRIDINYL)AMINO} 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                        302.546 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CBQ 
_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        1T1S 
_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 
CBQ O1  O1  O  0 1 N N N 17.244 9.712  61.961 0.694  1.245  3.733  O1  CBQ 1  
CBQ P1  P1  P  0 1 N N N 17.222 10.440 60.598 1.210  0.186  2.636  P1  CBQ 2  
CBQ O2  O2  O  0 1 N N N 18.427 11.231 60.427 1.134  -1.181 3.197  O2  CBQ 3  
CBQ O3  O3  O  0 1 N N N 17.269 9.399  59.451 2.736  0.520  2.244  O3  CBQ 4  
CBQ C1  C1  C  0 1 N N N 15.726 11.474 60.472 0.163  0.292  1.148  C1  CBQ 5  
CBQ N1  N1  N  0 1 N N N 15.672 12.180 59.200 0.633  -0.672 0.150  N1  CBQ 6  
CBQ C2  C2  C  0 1 Y N N 14.950 11.755 58.116 0.470  -0.405 -1.204 C2  CBQ 7  
CBQ N2  N2  N  0 1 Y N N 14.975 12.537 56.961 0.902  -1.278 -2.100 N2  CBQ 8  
CBQ C3  C3  C  0 1 Y N N 14.264 12.171 55.828 0.764  -1.066 -3.396 C3  CBQ 9  
CBQ C4  C4  C  0 1 Y N N 13.522 11.008 55.869 0.168  0.088  -3.864 C4  CBQ 10 
CBQ CL1 CL1 CL 0 0 N N N 12.570 10.590 54.502 -0.001 0.357  -5.571 CL1 CBQ 11 
CBQ C5  C5  C  0 1 Y N N 13.479 10.202 57.000 -0.294 1.032  -2.955 C5  CBQ 12 
CBQ C6  C6  C  0 1 Y N N 14.193 10.572 58.135 -0.139 0.779  -1.605 C6  CBQ 13 
CBQ P2  P2  P  0 1 N N N 15.681 12.718 61.797 -1.563 -0.086 1.593  P2  CBQ 14 
CBQ O4  O4  O  0 1 N N N 15.759 12.037 63.185 -2.414 -0.000 0.384  O4  CBQ 15 
CBQ O5  O5  O  0 1 N N N 14.481 13.532 61.691 -1.647 -1.573 2.203  O5  CBQ 16 
CBQ O6  O6  O  0 1 N N N 16.800 13.764 61.603 -2.080 0.973  2.689  O6  CBQ 17 
CBQ HO1 HO1 H  0 1 N N N 17.249 8.773  61.819 1.273  1.157  4.502  HO1 CBQ 18 
CBQ HO3 HO3 H  0 1 N N N 17.279 9.849  58.614 2.741  1.417  1.884  HO3 CBQ 19 
CBQ H1  H1  H  0 1 N N N 14.867 10.792 60.558 0.219  1.299  0.735  H1  CBQ 20 
CBQ HN1 HN1 H  0 1 N N N 16.195 13.028 59.112 1.057  -1.496 0.435  HN1 CBQ 21 
CBQ H3  H3  H  0 1 N N N 14.290 12.780 54.937 1.124  -1.803 -4.098 H3  CBQ 22 
CBQ H5  H5  H  0 1 N N N 12.895 9.294  56.998 -0.763 1.943  -3.296 H5  CBQ 23 
CBQ H6  H6  H  0 1 N N N 14.166 9.956  59.022 -0.487 1.491  -0.871 H6  CBQ 24 
CBQ HO5 HO5 H  0 1 N N N 14.140 13.710 62.560 -2.575 -1.733 2.424  HO5 CBQ 25 
CBQ HO6 HO6 H  0 1 N N N 16.877 13.979 60.681 -1.500 0.884  3.458  HO6 CBQ 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 
CBQ O1 P1  SING N N 1  
CBQ O1 HO1 SING N N 2  
CBQ P1 O2  DOUB N N 3  
CBQ P1 O3  SING N N 4  
CBQ P1 C1  SING N N 5  
CBQ O3 HO3 SING N N 6  
CBQ C1 N1  SING N N 7  
CBQ C1 P2  SING N N 8  
CBQ C1 H1  SING N N 9  
CBQ N1 C2  SING N N 10 
CBQ N1 HN1 SING N N 11 
CBQ C2 N2  DOUB Y N 12 
CBQ C2 C6  SING Y N 13 
CBQ N2 C3  SING Y N 14 
CBQ C3 C4  DOUB Y N 15 
CBQ C3 H3  SING N N 16 
CBQ C4 CL1 SING N N 17 
CBQ C4 C5  SING Y N 18 
CBQ C5 C6  DOUB Y N 19 
CBQ C5 H5  SING N N 20 
CBQ C6 H6  SING N N 21 
CBQ P2 O4  DOUB N N 22 
CBQ P2 O5  SING N N 23 
CBQ P2 O6  SING N N 24 
CBQ O5 HO5 SING N N 25 
CBQ O6 HO6 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 
CBQ SMILES           ACDLabs              10.04 O=P(O)(O)C(Nc1ncc(Cl)cc1)P(=O)(O)O                                                                                         
CBQ InChI            InChI                1.02b InChI=1/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)/f/h9-11,13-14H 
CBQ InChIKey         InChI                1.02b BNMYZGAZFGNKTH-RADANHNCCU                                                                                                  
CBQ SMILES_CANONICAL CACTVS               3.341 O[P](O)(=O)C(Nc1ccc(Cl)cn1)[P](O)(O)=O                                                                                     
CBQ SMILES           CACTVS               3.341 O[P](O)(=O)C(Nc1ccc(Cl)cn1)[P](O)(O)=O                                                                                     
CBQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ncc1Cl)NC(P(=O)(O)O)P(=O)(O)O                                                                                         
CBQ SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ncc1Cl)NC(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 
CBQ "SYSTEMATIC NAME" ACDLabs              10.04 "{[(5-chloropyridin-2-yl)amino]methanediyl}bis(phosphonic acid)"  
CBQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(5-chloropyridin-2-yl)amino]-phosphono-methyl]phosphonic acid" 
# 
